SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-squarna-aa3000db/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-squarna-aa3000db/inputs/seq.fa: 1 curr_seq: _GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((...........))))(((((..............((((.(((...(((((((.((...)))))))))....)))...........))))........)))))_ nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 58, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 67 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: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 44, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 43, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 42, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 41, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 26, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 25, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 24, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 23, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 22, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 108 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-squarna-aa3000db/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-squarna-aa3000db/inputs/seq.fa: 1 curr_seq: _GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((...........))))(((((..............((((.(((...(((((((.((...)))))))))....)))...........))))........)))))_ nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 58, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 67 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: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 44, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 43, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 42, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 41, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 26, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 25, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 24, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 23, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 22, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 108 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-squarna-aa3000db/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-squarna-aa3000db/inputs/seq.fa: 1 curr_seq: _GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((...........))))(((((..............((((.(((...(((((((.((...)))))))))....)))...........))))........)))))_ nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 58, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 67 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: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 44, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 43, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 42, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 41, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 26, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 25, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 24, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 23, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 22, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 108 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-squarna-aa3000db/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-squarna-aa3000db/inputs/seq.fa: 1 curr_seq: _GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((...........))))(((((..............((((.(((...(((((((.((...)))))))))....)))...........))))........)))))_ nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 58, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 67 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: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 44, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 43, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 42, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 41, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 26, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 25, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 24, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 23, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 22, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 108 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-squarna-aa3000db/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-squarna-aa3000db/inputs/seq.fa: 1 curr_seq: _GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((...........))))(((((..............((((.(((...(((((((.((...)))))))))....)))...........))))........)))))_ nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 58, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 67 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: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 44, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 43, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 42, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 41, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 26, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 25, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 24, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 23, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 22, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 108 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-squarna-aa3000db/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-squarna-aa3000db/inputs/seq.fa: 1 curr_seq: _GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((...........))))(((((..............((((.(((...(((((((.((...)))))))))....)))...........))))........)))))_ nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 58, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 67 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: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 44, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 43, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 42, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 41, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 26, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 25, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 24, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 23, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 22, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 108 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-squarna-aa3000db/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-squarna-aa3000db/inputs/seq.fa: 1 curr_seq: _GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((...........))))(((((..............((((.(((...(((((((.((...)))))))))....)))...........))))........)))))_ nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 58, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 67 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: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 44, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 43, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 42, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 41, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 26, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 25, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 24, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 23, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 22, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 108 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-squarna-aa3000db/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-squarna-aa3000db/inputs/seq.fa: 1 curr_seq: _GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((...........))))(((((..............((((.(((...(((((((.((...)))))))))....)))...........))))........)))))_ nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 58, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 67 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: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 44, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 43, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 42, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 41, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 26, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 25, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 24, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 23, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 22, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 108 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-squarna-aa3000db/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-squarna-aa3000db/inputs/seq.fa: 1 curr_seq: _GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((...........))))(((((..............((((.(((...(((((((.((...)))))))))....)))...........))))........)))))_ nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 58, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 67 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: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 44, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 43, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 42, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 41, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 26, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 25, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 24, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 23, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 22, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 108 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-squarna-aa3000db/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-squarna-aa3000db/inputs/seq.fa: 1 curr_seq: _GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUUCGCAAAUAACGGGAACGAGCUACCUUCCUCGUUUACGUCAUGGACUAACCCGUCGAAAGUCGCGGGUUUAUACCACAGAUAAAAGGGACGAUUUACUAAGCUU 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 109 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: 550 n_atoms_counter: 550 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((...........))))(((((..............((((.(((...(((((((.((...)))))))))....)))...........))))........)))))_ nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 58, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 67 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: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 55, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 54, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 53, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 52, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 44, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 43, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 42, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 41, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 26, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 25, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 24, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 23, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 22, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 108 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -436.769175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.769175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.769175 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -436.769175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.769175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.769175 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -436.769175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.769175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.769175 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -436.769175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.769175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.769175 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -436.769175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.769175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.769175 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -436.769175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.769175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.769175 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -436.769175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.769175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.769175 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -436.769175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.769175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.769175 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -436.769175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.769175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.769175 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -436.769175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.769175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.769175 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -424.456532 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -527.148673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.148673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.148673 (E_RNA) where: Base-Base interactions energy: -214.406 where: short stacking energy: -210.960 Base-Backbone interact. energy: 0.673 local terms energy: -313.415531 where: bonds (distance) C4'-P energy: -64.866 bonds (distance) P-C4' energy: -72.408 flat angles C4'-P-C4' energy: -73.139 flat angles P-C4'-P energy: -51.665 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -518.289150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.289150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.289150 (E_RNA) where: Base-Base interactions energy: -212.647 where: short stacking energy: -212.256 Base-Backbone interact. energy: 1.866 local terms energy: -307.507654 where: bonds (distance) C4'-P energy: -69.806 bonds (distance) P-C4' energy: -62.471 flat angles C4'-P-C4' energy: -76.019 flat angles P-C4'-P energy: -47.960 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -486.048521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.048521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.048521 (E_RNA) where: Base-Base interactions energy: -204.327 where: short stacking energy: -184.940 Base-Backbone interact. energy: -0.396 local terms energy: -272.325866 where: bonds (distance) C4'-P energy: -66.730 bonds (distance) P-C4' energy: -70.241 flat angles C4'-P-C4' energy: -68.406 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -474.827766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.827766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.427766 (E_RNA) where: Base-Base interactions energy: -198.596 where: short stacking energy: -195.255 Base-Backbone interact. energy: 0.422 local terms energy: -271.253833 where: bonds (distance) C4'-P energy: -54.151 bonds (distance) P-C4' energy: -70.134 flat angles C4'-P-C4' energy: -67.459 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -53.853 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -442.553635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.553635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.553635 (E_RNA) where: Base-Base interactions energy: -97.864 where: short stacking energy: -97.864 Base-Backbone interact. energy: -0.000 local terms energy: -344.689400 where: bonds (distance) C4'-P energy: -79.469 bonds (distance) P-C4' energy: -66.221 flat angles C4'-P-C4' energy: -75.254 flat angles P-C4'-P energy: -73.452 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -436.498375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.498375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.498375 (E_RNA) where: Base-Base interactions energy: -102.667 where: short stacking energy: -102.667 Base-Backbone interact. energy: -0.000 local terms energy: -333.831220 where: bonds (distance) C4'-P energy: -63.395 bonds (distance) P-C4' energy: -69.410 flat angles C4'-P-C4' energy: -76.167 flat angles P-C4'-P energy: -78.061 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -440.768339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.768339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.768339 (E_RNA) where: Base-Base interactions energy: -53.486 where: short stacking energy: -53.486 Base-Backbone interact. energy: -0.000 local terms energy: -387.282377 where: bonds (distance) C4'-P energy: -89.137 bonds (distance) P-C4' energy: -77.757 flat angles C4'-P-C4' energy: -83.897 flat angles P-C4'-P energy: -85.874 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -436.178108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.178108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.178108 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -423.865464 where: bonds (distance) C4'-P energy: -105.786 bonds (distance) P-C4' energy: -98.405 flat angles C4'-P-C4' energy: -79.446 flat angles P-C4'-P energy: -91.509 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -436.178109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.178109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.178109 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -423.865464 where: bonds (distance) C4'-P energy: -105.786 bonds (distance) P-C4' energy: -98.405 flat angles C4'-P-C4' energy: -79.446 flat angles P-C4'-P energy: -91.509 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -436.178109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.178109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.178109 (E_RNA) where: Base-Base interactions energy: -12.313 where: short stacking energy: -12.313 Base-Backbone interact. energy: -0.000 local terms energy: -423.865464 where: bonds (distance) C4'-P energy: -105.786 bonds (distance) P-C4' energy: -98.405 flat angles C4'-P-C4' energy: -79.446 flat angles P-C4'-P energy: -91.509 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -647.756872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.756872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.356872 (E_RNA) where: Base-Base interactions energy: -294.982 where: short stacking energy: -257.043 Base-Backbone interact. energy: -1.399 local terms energy: -336.976347 where: bonds (distance) C4'-P energy: -81.902 bonds (distance) P-C4' energy: -76.788 flat angles C4'-P-C4' energy: -63.909 flat angles P-C4'-P energy: -43.691 tors. eta vs tors. theta energy: -70.686 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -566.354060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.354060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.554060 (E_RNA) where: Base-Base interactions energy: -245.268 where: short stacking energy: -198.617 Base-Backbone interact. energy: -1.090 local terms energy: -309.196406 where: bonds (distance) C4'-P energy: -74.767 bonds (distance) P-C4' energy: -65.651 flat angles C4'-P-C4' energy: -69.929 flat angles P-C4'-P energy: -47.199 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -541.411712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.411712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.411712 (E_RNA) where: Base-Base interactions energy: -226.191 where: short stacking energy: -183.527 Base-Backbone interact. energy: -1.037 local terms energy: -287.183580 where: bonds (distance) C4'-P energy: -64.598 bonds (distance) P-C4' energy: -65.431 flat angles C4'-P-C4' energy: -76.555 flat angles P-C4'-P energy: -50.790 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -505.052382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.052382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.052382 (E_RNA) where: Base-Base interactions energy: -221.768 where: short stacking energy: -163.614 Base-Backbone interact. energy: 0.337 local terms energy: -274.621826 where: bonds (distance) C4'-P energy: -62.294 bonds (distance) P-C4' energy: -55.159 flat angles C4'-P-C4' energy: -68.968 flat angles P-C4'-P energy: -53.716 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -516.778427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.778427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.978427 (E_RNA) where: Base-Base interactions energy: -213.606 where: short stacking energy: -146.453 Base-Backbone interact. energy: -1.640 local terms energy: -272.732504 where: bonds (distance) C4'-P energy: -64.297 bonds (distance) P-C4' energy: -67.372 flat angles C4'-P-C4' energy: -59.474 flat angles P-C4'-P energy: -46.780 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -566.364163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.364163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.164163 (E_RNA) where: Base-Base interactions energy: -274.026 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.503 local terms energy: -239.635861 where: bonds (distance) C4'-P energy: -58.482 bonds (distance) P-C4' energy: -64.837 flat angles C4'-P-C4' energy: -59.979 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -444.134226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.134226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.134226 (E_RNA) where: Base-Base interactions energy: -219.803 where: short stacking energy: -123.770 Base-Backbone interact. energy: -0.486 local terms energy: -205.845180 where: bonds (distance) C4'-P energy: -60.802 bonds (distance) P-C4' energy: -53.891 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -7.427 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -364.604872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.604872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.204872 (E_RNA) where: Base-Base interactions energy: -148.899 where: short stacking energy: -90.094 Base-Backbone interact. energy: -0.375 local terms energy: -200.931235 where: bonds (distance) C4'-P energy: -56.652 bonds (distance) P-C4' energy: -57.242 flat angles C4'-P-C4' energy: -54.653 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: 6.759 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -497.092694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.092694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.692694 (E_RNA) where: Base-Base interactions energy: -259.956 where: short stacking energy: -126.428 Base-Backbone interact. energy: 0.579 local terms energy: -205.315808 where: bonds (distance) C4'-P energy: -53.207 bonds (distance) P-C4' energy: -63.836 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -12.617 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -286.826656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.826656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.026656 (E_RNA) where: Base-Base interactions energy: -108.186 where: short stacking energy: -86.647 Base-Backbone interact. energy: 0.910 local terms energy: -168.750551 where: bonds (distance) C4'-P energy: -54.569 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: 0.412 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -652.349351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.349351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.749351 (E_RNA) where: Base-Base interactions energy: -298.382 where: short stacking energy: -236.109 Base-Backbone interact. energy: 2.598 local terms energy: -334.965593 where: bonds (distance) C4'-P energy: -75.898 bonds (distance) P-C4' energy: -78.873 flat angles C4'-P-C4' energy: -73.880 flat angles P-C4'-P energy: -47.504 tors. eta vs tors. theta energy: -58.810 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -573.737740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.737740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.337740 (E_RNA) where: Base-Base interactions energy: -252.500 where: short stacking energy: -196.413 Base-Backbone interact. energy: -2.614 local terms energy: -304.223120 where: bonds (distance) C4'-P energy: -67.559 bonds (distance) P-C4' energy: -82.693 flat angles C4'-P-C4' energy: -69.670 flat angles P-C4'-P energy: -39.610 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -589.776538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.776538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.776538 (E_RNA) where: Base-Base interactions energy: -265.187 where: short stacking energy: -178.640 Base-Backbone interact. energy: 0.927 local terms energy: -289.516907 where: bonds (distance) C4'-P energy: -69.130 bonds (distance) P-C4' energy: -71.255 flat angles C4'-P-C4' energy: -58.951 flat angles P-C4'-P energy: -57.225 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -565.729140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.729140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.529140 (E_RNA) where: Base-Base interactions energy: -279.075 where: short stacking energy: -188.075 Base-Backbone interact. energy: -1.098 local terms energy: -269.356143 where: bonds (distance) C4'-P energy: -63.604 bonds (distance) P-C4' energy: -65.701 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -42.952 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -670.788304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.788304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.188304 (E_RNA) where: Base-Base interactions energy: -362.281 where: short stacking energy: -205.424 Base-Backbone interact. energy: -0.928 local terms energy: -249.979520 where: bonds (distance) C4'-P energy: -56.952 bonds (distance) P-C4' energy: -57.314 flat angles C4'-P-C4' energy: -60.811 flat angles P-C4'-P energy: -41.075 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -501.894313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.894313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.294313 (E_RNA) where: Base-Base interactions energy: -229.795 where: short stacking energy: -145.931 Base-Backbone interact. energy: 1.847 local terms energy: -243.346651 where: bonds (distance) C4'-P energy: -62.014 bonds (distance) P-C4' energy: -68.183 flat angles C4'-P-C4' energy: -64.152 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -13.165 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -558.868202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.868202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.468202 (E_RNA) where: Base-Base interactions energy: -254.708 where: short stacking energy: -126.197 Base-Backbone interact. energy: -0.170 local terms energy: -235.590412 where: bonds (distance) C4'-P energy: -70.486 bonds (distance) P-C4' energy: -68.037 flat angles C4'-P-C4' energy: -62.351 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -2.540 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -412.099650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.099650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.699650 (E_RNA) where: Base-Base interactions energy: -165.424 where: short stacking energy: -85.433 Base-Backbone interact. energy: -1.162 local terms energy: -231.112945 where: bonds (distance) C4'-P energy: -62.279 bonds (distance) P-C4' energy: -76.262 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -2.153 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -587.969428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.969428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.569428 (E_RNA) where: Base-Base interactions energy: -299.723 where: short stacking energy: -133.315 Base-Backbone interact. energy: -0.744 local terms energy: -228.102181 where: bonds (distance) C4'-P energy: -57.255 bonds (distance) P-C4' energy: -58.586 flat angles C4'-P-C4' energy: -56.268 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -307.265888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.265888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.265888 (E_RNA) where: Base-Base interactions energy: -109.575 where: short stacking energy: -92.811 Base-Backbone interact. energy: -1.387 local terms energy: -187.303904 where: bonds (distance) C4'-P energy: -58.802 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -6.789 Dist. restrs. and SS energy: -9.000 (S_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: -678.240897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.240897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.640897 (E_RNA) where: Base-Base interactions energy: -343.625 where: short stacking energy: -228.136 Base-Backbone interact. energy: -1.709 local terms energy: -311.306108 where: bonds (distance) C4'-P energy: -66.720 bonds (distance) P-C4' energy: -71.368 flat angles C4'-P-C4' energy: -77.592 flat angles P-C4'-P energy: -47.242 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -634.254008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.254008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.854008 (E_RNA) where: Base-Base interactions energy: -335.792 where: short stacking energy: -199.097 Base-Backbone interact. energy: -1.860 local terms energy: -282.201696 where: bonds (distance) C4'-P energy: -63.812 bonds (distance) P-C4' energy: -72.745 flat angles C4'-P-C4' energy: -69.766 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -625.712702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.712702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.712702 (E_RNA) where: Base-Base interactions energy: -327.505 where: short stacking energy: -179.606 Base-Backbone interact. energy: -0.586 local terms energy: -261.621722 where: bonds (distance) C4'-P energy: -63.755 bonds (distance) P-C4' energy: -70.978 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -787.735876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.735876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.735876 (E_RNA) where: Base-Base interactions energy: -429.533 where: short stacking energy: -218.764 Base-Backbone interact. energy: 3.433 local terms energy: -280.635682 where: bonds (distance) C4'-P energy: -64.874 bonds (distance) P-C4' energy: -75.519 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -665.060701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.060701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.660701 (E_RNA) where: Base-Base interactions energy: -373.321 where: short stacking energy: -185.263 Base-Backbone interact. energy: 2.820 local terms energy: -253.159867 where: bonds (distance) C4'-P energy: -62.667 bonds (distance) P-C4' energy: -66.667 flat angles C4'-P-C4' energy: -57.901 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -29.237 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -728.927447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.927447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.327447 (E_RNA) where: Base-Base interactions energy: -412.176 where: short stacking energy: -190.568 Base-Backbone interact. energy: 3.982 local terms energy: -245.132788 where: bonds (distance) C4'-P energy: -59.958 bonds (distance) P-C4' energy: -56.076 flat angles C4'-P-C4' energy: -65.539 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -529.639441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.639441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.439441 (E_RNA) where: Base-Base interactions energy: -250.078 where: short stacking energy: -121.397 Base-Backbone interact. energy: -1.181 local terms energy: -217.180426 where: bonds (distance) C4'-P energy: -58.633 bonds (distance) P-C4' energy: -65.425 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -42.974 tors. eta vs tors. theta energy: -1.380 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -642.419181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.419181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.019181 (E_RNA) where: Base-Base interactions energy: -354.058 where: short stacking energy: -138.478 Base-Backbone interact. energy: 0.307 local terms energy: -229.267920 where: bonds (distance) C4'-P energy: -57.596 bonds (distance) P-C4' energy: -58.545 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -25.275 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -371.329979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.329979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.929979 (E_RNA) where: Base-Base interactions energy: -172.508 where: short stacking energy: -114.600 Base-Backbone interact. energy: -0.391 local terms energy: -184.031398 where: bonds (distance) C4'-P energy: -54.158 bonds (distance) P-C4' energy: -59.473 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: 3.199 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -398.448948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.448948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.848948 (E_RNA) where: Base-Base interactions energy: -164.568 where: short stacking energy: -90.454 Base-Backbone interact. energy: -1.354 local terms energy: -192.926088 where: bonds (distance) C4'-P energy: -62.649 bonds (distance) P-C4' energy: -68.020 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -39.001 tors. eta vs tors. theta energy: 13.957 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -677.954770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.954770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.754770 (E_RNA) where: Base-Base interactions energy: -339.802 where: short stacking energy: -224.587 Base-Backbone interact. energy: -1.013 local terms energy: -311.939640 where: bonds (distance) C4'-P energy: -62.500 bonds (distance) P-C4' energy: -68.075 flat angles C4'-P-C4' energy: -80.605 flat angles P-C4'-P energy: -46.294 tors. eta vs tors. theta energy: -54.466 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -666.307067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.307067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.907067 (E_RNA) where: Base-Base interactions energy: -350.906 where: short stacking energy: -200.381 Base-Backbone interact. energy: 1.496 local terms energy: -302.496942 where: bonds (distance) C4'-P energy: -76.292 bonds (distance) P-C4' energy: -75.499 flat angles C4'-P-C4' energy: -66.636 flat angles P-C4'-P energy: -39.332 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -843.882241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.882241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.482241 (E_RNA) where: Base-Base interactions energy: -484.624 where: short stacking energy: -211.105 Base-Backbone interact. energy: 3.268 local terms energy: -294.126045 where: bonds (distance) C4'-P energy: -69.463 bonds (distance) P-C4' energy: -69.855 flat angles C4'-P-C4' energy: -70.823 flat angles P-C4'-P energy: -39.002 tors. eta vs tors. theta energy: -44.981 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -652.056388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.056388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.656388 (E_RNA) where: Base-Base interactions energy: -348.360 where: short stacking energy: -189.455 Base-Backbone interact. energy: -4.042 local terms energy: -258.254446 where: bonds (distance) C4'-P energy: -61.401 bonds (distance) P-C4' energy: -70.492 flat angles C4'-P-C4' energy: -64.935 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -866.861573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.861573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.261573 (E_RNA) where: Base-Base interactions energy: -513.813 where: short stacking energy: -213.798 Base-Backbone interact. energy: 4.153 local terms energy: -263.600870 where: bonds (distance) C4'-P energy: -61.204 bonds (distance) P-C4' energy: -52.974 flat angles C4'-P-C4' energy: -55.318 flat angles P-C4'-P energy: -40.769 tors. eta vs tors. theta energy: -53.336 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -704.147358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.147358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.347358 (E_RNA) where: Base-Base interactions energy: -401.514 where: short stacking energy: -174.421 Base-Backbone interact. energy: -0.457 local terms energy: -246.376662 where: bonds (distance) C4'-P energy: -57.475 bonds (distance) P-C4' energy: -67.437 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -758.146658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.146658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.346658 (E_RNA) where: Base-Base interactions energy: -429.665 where: short stacking energy: -198.689 Base-Backbone interact. energy: -0.660 local terms energy: -254.021613 where: bonds (distance) C4'-P energy: -58.885 bonds (distance) P-C4' energy: -60.129 flat angles C4'-P-C4' energy: -60.158 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -552.400319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.400319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.400319 (E_RNA) where: Base-Base interactions energy: -272.002 where: short stacking energy: -152.379 Base-Backbone interact. energy: -1.860 local terms energy: -215.539282 where: bonds (distance) C4'-P energy: -66.711 bonds (distance) P-C4' energy: -60.850 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -9.669 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -462.660901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.660901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.260901 (E_RNA) where: Base-Base interactions energy: -203.966 where: short stacking energy: -114.073 Base-Backbone interact. energy: 0.268 local terms energy: -217.563327 where: bonds (distance) C4'-P energy: -74.137 bonds (distance) P-C4' energy: -52.789 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -1.394 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -385.858732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.858732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.458732 (E_RNA) where: Base-Base interactions energy: -174.183 where: short stacking energy: -112.176 Base-Backbone interact. energy: -0.111 local terms energy: -179.164289 where: bonds (distance) C4'-P energy: -53.849 bonds (distance) P-C4' energy: -56.555 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -0.596 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -731.782827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.782827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.782827 (E_RNA) where: Base-Base interactions energy: -402.610 where: short stacking energy: -226.232 Base-Backbone interact. energy: -0.974 local terms energy: -301.199480 where: bonds (distance) C4'-P energy: -74.228 bonds (distance) P-C4' energy: -69.394 flat angles C4'-P-C4' energy: -71.203 flat angles P-C4'-P energy: -44.504 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -922.972565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.972565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.572565 (E_RNA) where: Base-Base interactions energy: -537.764 where: short stacking energy: -275.845 Base-Backbone interact. energy: 1.218 local terms energy: -309.026546 where: bonds (distance) C4'-P energy: -65.896 bonds (distance) P-C4' energy: -68.037 flat angles C4'-P-C4' energy: -65.946 flat angles P-C4'-P energy: -45.009 tors. eta vs tors. theta energy: -64.139 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -618.458263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.458263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.858263 (E_RNA) where: Base-Base interactions energy: -343.136 where: short stacking energy: -189.791 Base-Backbone interact. energy: -1.419 local terms energy: -261.303902 where: bonds (distance) C4'-P energy: -64.618 bonds (distance) P-C4' energy: -64.344 flat angles C4'-P-C4' energy: -65.610 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -26.489 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -980.357843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.357843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.157843 (E_RNA) where: Base-Base interactions energy: -572.601 where: short stacking energy: -226.037 Base-Backbone interact. energy: -3.488 local terms energy: -316.069296 where: bonds (distance) C4'-P energy: -69.905 bonds (distance) P-C4' energy: -77.872 flat angles C4'-P-C4' energy: -67.516 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -61.250 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -664.434604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.434604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.234604 (E_RNA) where: Base-Base interactions energy: -358.786 where: short stacking energy: -184.585 Base-Backbone interact. energy: -0.669 local terms energy: -261.778860 where: bonds (distance) C4'-P energy: -63.887 bonds (distance) P-C4' energy: -62.624 flat angles C4'-P-C4' energy: -64.785 flat angles P-C4'-P energy: -45.279 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -883.363274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.363274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.363274 (E_RNA) where: Base-Base interactions energy: -506.149 where: short stacking energy: -219.649 Base-Backbone interact. energy: 2.369 local terms energy: -289.583237 where: bonds (distance) C4'-P energy: -61.450 bonds (distance) P-C4' energy: -66.568 flat angles C4'-P-C4' energy: -57.514 flat angles P-C4'-P energy: -54.692 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -716.554149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.554149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.554149 (E_RNA) where: Base-Base interactions energy: -416.307 where: short stacking energy: -166.846 Base-Backbone interact. energy: 0.494 local terms energy: -237.741267 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -58.451 flat angles C4'-P-C4' energy: -60.459 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -597.182531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.182531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.982531 (E_RNA) where: Base-Base interactions energy: -284.522 where: short stacking energy: -153.790 Base-Backbone interact. energy: -2.809 local terms energy: -248.651280 where: bonds (distance) C4'-P energy: -53.371 bonds (distance) P-C4' energy: -70.988 flat angles C4'-P-C4' energy: -57.875 flat angles P-C4'-P energy: -43.704 tors. eta vs tors. theta energy: -22.714 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -497.305438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.305438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.305438 (E_RNA) where: Base-Base interactions energy: -246.660 where: short stacking energy: -121.368 Base-Backbone interact. energy: -2.498 local terms energy: -194.147789 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -13.749 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -394.773717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.773717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.173717 (E_RNA) where: Base-Base interactions energy: -157.289 where: short stacking energy: -73.205 Base-Backbone interact. energy: -1.703 local terms energy: -187.181605 where: bonds (distance) C4'-P energy: -65.357 bonds (distance) P-C4' energy: -64.176 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: 13.729 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -982.990248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.990248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.390248 (E_RNA) where: Base-Base interactions energy: -573.456 where: short stacking energy: -280.866 Base-Backbone interact. energy: -0.611 local terms energy: -324.323196 where: bonds (distance) C4'-P energy: -72.695 bonds (distance) P-C4' energy: -72.773 flat angles C4'-P-C4' energy: -70.381 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -72.458 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -720.847578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.847578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.647578 (E_RNA) where: Base-Base interactions energy: -409.191 where: short stacking energy: -204.062 Base-Backbone interact. energy: 0.580 local terms energy: -287.037136 where: bonds (distance) C4'-P energy: -64.027 bonds (distance) P-C4' energy: -65.027 flat angles C4'-P-C4' energy: -75.008 flat angles P-C4'-P energy: -44.749 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -995.916867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.916867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.116867 (E_RNA) where: Base-Base interactions energy: -590.662 where: short stacking energy: -235.545 Base-Backbone interact. energy: -1.004 local terms energy: -303.450806 where: bonds (distance) C4'-P energy: -62.389 bonds (distance) P-C4' energy: -69.814 flat angles C4'-P-C4' energy: -64.531 flat angles P-C4'-P energy: -55.699 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -598.897008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.897008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.297008 (E_RNA) where: Base-Base interactions energy: -301.647 where: short stacking energy: -178.650 Base-Backbone interact. energy: 2.226 local terms energy: -277.875389 where: bonds (distance) C4'-P energy: -68.362 bonds (distance) P-C4' energy: -62.206 flat angles C4'-P-C4' energy: -60.829 flat angles P-C4'-P energy: -49.230 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -977.599743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.599743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.799743 (E_RNA) where: Base-Base interactions energy: -605.720 where: short stacking energy: -248.029 Base-Backbone interact. energy: 0.401 local terms energy: -280.480012 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -62.880 flat angles C4'-P-C4' energy: -66.453 flat angles P-C4'-P energy: -47.442 tors. eta vs tors. theta energy: -58.945 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -610.096685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.096685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.896685 (E_RNA) where: Base-Base interactions energy: -300.623 where: short stacking energy: -148.190 Base-Backbone interact. energy: -1.737 local terms energy: -264.536896 where: bonds (distance) C4'-P energy: -60.773 bonds (distance) P-C4' energy: -67.826 flat angles C4'-P-C4' energy: -64.146 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -32.845 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -726.328034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.328034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.528034 (E_RNA) where: Base-Base interactions energy: -441.953 where: short stacking energy: -186.881 Base-Backbone interact. energy: 1.354 local terms energy: -229.928179 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -58.487 flat angles C4'-P-C4' energy: -60.290 flat angles P-C4'-P energy: -42.079 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -576.415528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.415528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.415528 (E_RNA) where: Base-Base interactions energy: -290.279 where: short stacking energy: -149.472 Base-Backbone interact. energy: -0.195 local terms energy: -222.941910 where: bonds (distance) C4'-P energy: -59.344 bonds (distance) P-C4' energy: -60.141 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -22.608 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -465.378195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.378195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.578195 (E_RNA) where: Base-Base interactions energy: -219.137 where: short stacking energy: -106.655 Base-Backbone interact. energy: 2.412 local terms energy: -210.853583 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -60.894 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -44.953 tors. eta vs tors. theta energy: -7.488 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -485.553920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.553920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.753920 (E_RNA) where: Base-Base interactions energy: -206.036 where: short stacking energy: -106.613 Base-Backbone interact. energy: -0.879 local terms energy: -222.839330 where: bonds (distance) C4'-P energy: -67.348 bonds (distance) P-C4' energy: -57.664 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -9.157 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -988.675468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.675468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.875468 (E_RNA) where: Base-Base interactions energy: -580.540 where: short stacking energy: -292.736 Base-Backbone interact. energy: 0.095 local terms energy: -325.430654 where: bonds (distance) C4'-P energy: -64.182 bonds (distance) P-C4' energy: -64.279 flat angles C4'-P-C4' energy: -80.958 flat angles P-C4'-P energy: -44.391 tors. eta vs tors. theta energy: -71.620 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1037.349960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.349960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.749960 (E_RNA) where: Base-Base interactions energy: -633.000 where: short stacking energy: -248.964 Base-Backbone interact. energy: -1.106 local terms energy: -300.643718 where: bonds (distance) C4'-P energy: -63.712 bonds (distance) P-C4' energy: -66.254 flat angles C4'-P-C4' energy: -74.268 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -54.178 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -703.822751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.822751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.022751 (E_RNA) where: Base-Base interactions energy: -392.859 where: short stacking energy: -188.965 Base-Backbone interact. energy: 3.171 local terms energy: -285.334330 where: bonds (distance) C4'-P energy: -62.065 bonds (distance) P-C4' energy: -75.396 flat angles C4'-P-C4' energy: -67.568 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1064.652135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.652135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.052135 (E_RNA) where: Base-Base interactions energy: -645.869 where: short stacking energy: -271.463 Base-Backbone interact. energy: 1.660 local terms energy: -326.843005 where: bonds (distance) C4'-P energy: -66.368 bonds (distance) P-C4' energy: -67.760 flat angles C4'-P-C4' energy: -68.728 flat angles P-C4'-P energy: -50.881 tors. eta vs tors. theta energy: -73.106 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -574.974866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.974866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.574866 (E_RNA) where: Base-Base interactions energy: -305.900 where: short stacking energy: -176.930 Base-Backbone interact. energy: -0.227 local terms energy: -254.447300 where: bonds (distance) C4'-P energy: -56.848 bonds (distance) P-C4' energy: -63.861 flat angles C4'-P-C4' energy: -62.096 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -32.024 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -782.018399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.018399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.418399 (E_RNA) where: Base-Base interactions energy: -467.345 where: short stacking energy: -203.972 Base-Backbone interact. energy: -0.319 local terms energy: -256.754549 where: bonds (distance) C4'-P energy: -67.548 bonds (distance) P-C4' energy: -72.026 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -584.912283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.912283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.712283 (E_RNA) where: Base-Base interactions energy: -288.047 where: short stacking energy: -141.220 Base-Backbone interact. energy: 1.730 local terms energy: -255.395431 where: bonds (distance) C4'-P energy: -69.463 bonds (distance) P-C4' energy: -61.982 flat angles C4'-P-C4' energy: -58.227 flat angles P-C4'-P energy: -39.900 tors. eta vs tors. theta energy: -25.822 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -546.115019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.115019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.315019 (E_RNA) where: Base-Base interactions energy: -270.489 where: short stacking energy: -128.026 Base-Backbone interact. energy: -1.004 local terms energy: -200.822174 where: bonds (distance) C4'-P energy: -58.597 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -40.509 tors. eta vs tors. theta energy: -3.896 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -552.730825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.730825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.730825 (E_RNA) where: Base-Base interactions energy: -259.930 where: short stacking energy: -149.955 Base-Backbone interact. energy: -0.807 local terms energy: -228.994252 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -55.555 flat angles C4'-P-C4' energy: -64.883 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -15.046 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -511.327185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.327185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.527185 (E_RNA) where: Base-Base interactions energy: -226.712 where: short stacking energy: -113.206 Base-Backbone interact. energy: 3.956 local terms energy: -223.770870 where: bonds (distance) C4'-P energy: -63.699 bonds (distance) P-C4' energy: -65.413 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -4.661 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1013.330838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.330838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.530838 (E_RNA) where: Base-Base interactions energy: -594.878 where: short stacking energy: -258.178 Base-Backbone interact. energy: -0.529 local terms energy: -335.123596 where: bonds (distance) C4'-P energy: -71.572 bonds (distance) P-C4' energy: -71.039 flat angles C4'-P-C4' energy: -74.716 flat angles P-C4'-P energy: -44.909 tors. eta vs tors. theta energy: -72.887 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1038.739668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.739668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.939668 (E_RNA) where: Base-Base interactions energy: -627.827 where: short stacking energy: -271.457 Base-Backbone interact. energy: -1.348 local terms energy: -308.765424 where: bonds (distance) C4'-P energy: -59.758 bonds (distance) P-C4' energy: -64.795 flat angles C4'-P-C4' energy: -76.742 flat angles P-C4'-P energy: -46.774 tors. eta vs tors. theta energy: -60.696 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1078.154634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.154634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.954634 (E_RNA) where: Base-Base interactions energy: -649.627 where: short stacking energy: -280.609 Base-Backbone interact. energy: -1.325 local terms energy: -339.003134 where: bonds (distance) C4'-P energy: -66.935 bonds (distance) P-C4' energy: -75.096 flat angles C4'-P-C4' energy: -71.830 flat angles P-C4'-P energy: -47.445 tors. eta vs tors. theta energy: -77.698 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -705.671405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.671405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.271405 (E_RNA) where: Base-Base interactions energy: -390.150 where: short stacking energy: -193.594 Base-Backbone interact. energy: 0.058 local terms energy: -283.179500 where: bonds (distance) C4'-P energy: -74.097 bonds (distance) P-C4' energy: -69.674 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -860.570822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.570822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.970822 (E_RNA) where: Base-Base interactions energy: -529.604 where: short stacking energy: -235.013 Base-Backbone interact. energy: -0.073 local terms energy: -273.293861 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -61.037 flat angles C4'-P-C4' energy: -69.560 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -58.583 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -658.121720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.121720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.721720 (E_RNA) where: Base-Base interactions energy: -372.641 where: short stacking energy: -178.783 Base-Backbone interact. energy: -1.590 local terms energy: -251.490547 where: bonds (distance) C4'-P energy: -63.278 bonds (distance) P-C4' energy: -69.910 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -30.741 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -656.714903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.714903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.914903 (E_RNA) where: Base-Base interactions energy: -381.752 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.294 local terms energy: -227.868913 where: bonds (distance) C4'-P energy: -64.405 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -590.886014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.886014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.086014 (E_RNA) where: Base-Base interactions energy: -274.937 where: short stacking energy: -132.208 Base-Backbone interact. energy: -0.035 local terms energy: -233.113751 where: bonds (distance) C4'-P energy: -60.310 bonds (distance) P-C4' energy: -67.914 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -526.476093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.476093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.276093 (E_RNA) where: Base-Base interactions energy: -268.212 where: short stacking energy: -147.627 Base-Backbone interact. energy: -0.018 local terms energy: -197.046368 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -9.433 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -521.271625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.271625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.871625 (E_RNA) where: Base-Base interactions energy: -255.913 where: short stacking energy: -142.729 Base-Backbone interact. energy: 4.559 local terms energy: -201.516965 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -55.135 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -17.072 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -965.031108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.031108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.831108 (E_RNA) where: Base-Base interactions energy: -554.310 where: short stacking energy: -262.971 Base-Backbone interact. energy: -0.885 local terms energy: -330.636244 where: bonds (distance) C4'-P energy: -64.616 bonds (distance) P-C4' energy: -68.141 flat angles C4'-P-C4' energy: -73.793 flat angles P-C4'-P energy: -55.684 tors. eta vs tors. theta energy: -68.402 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1117.735341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.735341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.335341 (E_RNA) where: Base-Base interactions energy: -696.667 where: short stacking energy: -292.594 Base-Backbone interact. energy: 1.621 local terms energy: -327.289707 where: bonds (distance) C4'-P energy: -66.771 bonds (distance) P-C4' energy: -64.068 flat angles C4'-P-C4' energy: -69.380 flat angles P-C4'-P energy: -46.555 tors. eta vs tors. theta energy: -80.516 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1003.680260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.680260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.080260 (E_RNA) where: Base-Base interactions energy: -593.157 where: short stacking energy: -263.999 Base-Backbone interact. energy: -0.650 local terms energy: -316.273201 where: bonds (distance) C4'-P energy: -73.394 bonds (distance) P-C4' energy: -74.978 flat angles C4'-P-C4' energy: -66.974 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -57.017 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -895.285172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.285172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.685172 (E_RNA) where: Base-Base interactions energy: -552.905 where: short stacking energy: -243.786 Base-Backbone interact. energy: 1.845 local terms energy: -286.625436 where: bonds (distance) C4'-P energy: -53.677 bonds (distance) P-C4' energy: -66.804 flat angles C4'-P-C4' energy: -74.593 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -60.463 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -635.010581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.010581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.810581 (E_RNA) where: Base-Base interactions energy: -359.843 where: short stacking energy: -152.582 Base-Backbone interact. energy: 0.990 local terms energy: -241.957590 where: bonds (distance) C4'-P energy: -54.591 bonds (distance) P-C4' energy: -60.376 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -46.213 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -734.562384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.562384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.962384 (E_RNA) where: Base-Base interactions energy: -426.197 where: short stacking energy: -202.648 Base-Backbone interact. energy: 0.723 local terms energy: -251.488409 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -60.376 flat angles C4'-P-C4' energy: -64.315 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -701.885606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.885606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.485606 (E_RNA) where: Base-Base interactions energy: -428.036 where: short stacking energy: -179.888 Base-Backbone interact. energy: 0.640 local terms energy: -233.089251 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -60.584 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -646.300133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.300133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.900133 (E_RNA) where: Base-Base interactions energy: -346.711 where: short stacking energy: -180.714 Base-Backbone interact. energy: -0.873 local terms energy: -203.315892 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -55.977 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -547.535008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.535008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.535008 (E_RNA) where: Base-Base interactions energy: -269.128 where: short stacking energy: -127.209 Base-Backbone interact. energy: 4.257 local terms energy: -219.664813 where: bonds (distance) C4'-P energy: -57.510 bonds (distance) P-C4' energy: -52.509 flat angles C4'-P-C4' energy: -60.917 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -10.037 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -596.973821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.973821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.173821 (E_RNA) where: Base-Base interactions energy: -307.358 where: short stacking energy: -159.992 Base-Backbone interact. energy: 3.691 local terms energy: -210.506997 where: bonds (distance) C4'-P energy: -57.400 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -51.747 flat angles P-C4'-P energy: -43.962 tors. eta vs tors. theta energy: -9.281 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1206.038744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.038744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.238744 (E_RNA) where: Base-Base interactions energy: -749.504 where: short stacking energy: -305.247 Base-Backbone interact. energy: -1.457 local terms energy: -354.277719 where: bonds (distance) C4'-P energy: -69.425 bonds (distance) P-C4' energy: -69.014 flat angles C4'-P-C4' energy: -84.667 flat angles P-C4'-P energy: -43.472 tors. eta vs tors. theta energy: -87.700 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -977.979675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.979675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.979675 (E_RNA) where: Base-Base interactions energy: -570.149 where: short stacking energy: -269.551 Base-Backbone interact. energy: -0.272 local terms energy: -326.558454 where: bonds (distance) C4'-P energy: -74.558 bonds (distance) P-C4' energy: -69.514 flat angles C4'-P-C4' energy: -70.281 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -73.583 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1071.414737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.414737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.214737 (E_RNA) where: Base-Base interactions energy: -665.421 where: short stacking energy: -276.939 Base-Backbone interact. energy: -3.309 local terms energy: -296.483886 where: bonds (distance) C4'-P energy: -56.672 bonds (distance) P-C4' energy: -63.740 flat angles C4'-P-C4' energy: -68.493 flat angles P-C4'-P energy: -46.981 tors. eta vs tors. theta energy: -60.598 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -938.707548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.707548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.107548 (E_RNA) where: Base-Base interactions energy: -593.488 where: short stacking energy: -252.407 Base-Backbone interact. energy: 0.049 local terms energy: -278.668533 where: bonds (distance) C4'-P energy: -58.318 bonds (distance) P-C4' energy: -61.042 flat angles C4'-P-C4' energy: -56.931 flat angles P-C4'-P energy: -50.106 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -830.684552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.684552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.484552 (E_RNA) where: Base-Base interactions energy: -468.400 where: short stacking energy: -231.806 Base-Backbone interact. energy: 0.745 local terms energy: -301.830085 where: bonds (distance) C4'-P energy: -70.400 bonds (distance) P-C4' energy: -71.173 flat angles C4'-P-C4' energy: -73.804 flat angles P-C4'-P energy: -43.715 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -558.918001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.918001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.918001 (E_RNA) where: Base-Base interactions energy: -304.717 where: short stacking energy: -147.403 Base-Backbone interact. energy: -2.235 local terms energy: -206.966353 where: bonds (distance) C4'-P energy: -66.981 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -5.529 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -736.555405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.555405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.155405 (E_RNA) where: Base-Base interactions energy: -426.872 where: short stacking energy: -191.838 Base-Backbone interact. energy: -1.189 local terms energy: -267.094228 where: bonds (distance) C4'-P energy: -61.274 bonds (distance) P-C4' energy: -70.427 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -686.629807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.629807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.629807 (E_RNA) where: Base-Base interactions energy: -375.446 where: short stacking energy: -166.853 Base-Backbone interact. energy: -1.221 local terms energy: -201.962863 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -62.362 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -18.940 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -617.522277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.522277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.922277 (E_RNA) where: Base-Base interactions energy: -315.117 where: short stacking energy: -148.461 Base-Backbone interact. energy: -1.396 local terms energy: -216.409338 where: bonds (distance) C4'-P energy: -62.533 bonds (distance) P-C4' energy: -59.572 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -12.254 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -552.682353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.682353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.882353 (E_RNA) where: Base-Base interactions energy: -272.904 where: short stacking energy: -130.576 Base-Backbone interact. energy: -0.894 local terms energy: -205.084327 where: bonds (distance) C4'-P energy: -63.120 bonds (distance) P-C4' energy: -55.377 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -11.066 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1243.799125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.799125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.599125 (E_RNA) where: Base-Base interactions energy: -769.143 where: short stacking energy: -304.385 Base-Backbone interact. energy: -2.557 local terms energy: -356.899257 where: bonds (distance) C4'-P energy: -74.419 bonds (distance) P-C4' energy: -75.732 flat angles C4'-P-C4' energy: -73.226 flat angles P-C4'-P energy: -41.780 tors. eta vs tors. theta energy: -91.743 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1136.775599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.775599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.775599 (E_RNA) where: Base-Base interactions energy: -716.777 where: short stacking energy: -285.581 Base-Backbone interact. energy: 0.102 local terms energy: -321.100678 where: bonds (distance) C4'-P energy: -73.841 bonds (distance) P-C4' energy: -60.612 flat angles C4'-P-C4' energy: -65.848 flat angles P-C4'-P energy: -48.707 tors. eta vs tors. theta energy: -72.093 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -953.168466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.168466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.368466 (E_RNA) where: Base-Base interactions energy: -544.087 where: short stacking energy: -255.796 Base-Backbone interact. energy: -1.136 local terms energy: -325.145417 where: bonds (distance) C4'-P energy: -61.877 bonds (distance) P-C4' energy: -67.991 flat angles C4'-P-C4' energy: -78.784 flat angles P-C4'-P energy: -51.006 tors. eta vs tors. theta energy: -65.487 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -950.751892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.751892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.151892 (E_RNA) where: Base-Base interactions energy: -583.195 where: short stacking energy: -269.734 Base-Backbone interact. energy: -3.531 local terms energy: -297.425212 where: bonds (distance) C4'-P energy: -61.470 bonds (distance) P-C4' energy: -64.578 flat angles C4'-P-C4' energy: -67.852 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -67.737 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -826.985594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.985594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.585594 (E_RNA) where: Base-Base interactions energy: -479.379 where: short stacking energy: -218.003 Base-Backbone interact. energy: 3.565 local terms energy: -282.771055 where: bonds (distance) C4'-P energy: -63.040 bonds (distance) P-C4' energy: -63.136 flat angles C4'-P-C4' energy: -67.134 flat angles P-C4'-P energy: -42.324 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -811.739019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.739019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.339019 (E_RNA) where: Base-Base interactions energy: -478.233 where: short stacking energy: -220.575 Base-Backbone interact. energy: 2.045 local terms energy: -276.151150 where: bonds (distance) C4'-P energy: -49.411 bonds (distance) P-C4' energy: -61.972 flat angles C4'-P-C4' energy: -64.419 flat angles P-C4'-P energy: -44.152 tors. eta vs tors. theta energy: -56.197 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -524.656333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.656333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.856333 (E_RNA) where: Base-Base interactions energy: -270.715 where: short stacking energy: -127.805 Base-Backbone interact. energy: -1.361 local terms energy: -205.779549 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -58.443 flat angles P-C4'-P energy: -40.392 tors. eta vs tors. theta energy: -12.644 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -690.822622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.822622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.422622 (E_RNA) where: Base-Base interactions energy: -366.974 where: short stacking energy: -155.631 Base-Backbone interact. energy: -0.279 local terms energy: -201.170053 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -66.869 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -14.045 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -722.909591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.909591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.709591 (E_RNA) where: Base-Base interactions energy: -365.120 where: short stacking energy: -160.570 Base-Backbone interact. energy: 0.178 local terms energy: -242.767612 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -62.453 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -573.592230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.592230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.792230 (E_RNA) where: Base-Base interactions energy: -284.334 where: short stacking energy: -129.853 Base-Backbone interact. energy: 0.323 local terms energy: -215.781426 where: bonds (distance) C4'-P energy: -67.453 bonds (distance) P-C4' energy: -55.146 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1233.961748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.961748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.561748 (E_RNA) where: Base-Base interactions energy: -768.789 where: short stacking energy: -319.016 Base-Backbone interact. energy: -0.946 local terms energy: -350.827122 where: bonds (distance) C4'-P energy: -64.226 bonds (distance) P-C4' energy: -68.194 flat angles C4'-P-C4' energy: -76.532 flat angles P-C4'-P energy: -52.233 tors. eta vs tors. theta energy: -89.642 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1118.497634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.497634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.697634 (E_RNA) where: Base-Base interactions energy: -697.472 where: short stacking energy: -254.988 Base-Backbone interact. energy: -0.068 local terms energy: -320.157229 where: bonds (distance) C4'-P energy: -64.234 bonds (distance) P-C4' energy: -74.425 flat angles C4'-P-C4' energy: -66.184 flat angles P-C4'-P energy: -51.154 tors. eta vs tors. theta energy: -64.160 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1038.913041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.913041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.513041 (E_RNA) where: Base-Base interactions energy: -656.712 where: short stacking energy: -284.376 Base-Backbone interact. energy: -0.379 local terms energy: -313.422020 where: bonds (distance) C4'-P energy: -65.737 bonds (distance) P-C4' energy: -59.629 flat angles C4'-P-C4' energy: -62.568 flat angles P-C4'-P energy: -52.842 tors. eta vs tors. theta energy: -72.646 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -919.931101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.931101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.731101 (E_RNA) where: Base-Base interactions energy: -548.722 where: short stacking energy: -253.720 Base-Backbone interact. energy: -2.056 local terms energy: -289.953206 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -63.739 flat angles C4'-P-C4' energy: -70.900 flat angles P-C4'-P energy: -44.864 tors. eta vs tors. theta energy: -57.230 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -868.282649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.282649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.482649 (E_RNA) where: Base-Base interactions energy: -505.186 where: short stacking energy: -226.461 Base-Backbone interact. energy: -0.740 local terms energy: -297.557268 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -74.275 flat angles C4'-P-C4' energy: -68.343 flat angles P-C4'-P energy: -40.254 tors. eta vs tors. theta energy: -64.163 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -833.724962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.724962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.924962 (E_RNA) where: Base-Base interactions energy: -495.442 where: short stacking energy: -225.418 Base-Backbone interact. energy: -0.971 local terms energy: -254.512387 where: bonds (distance) C4'-P energy: -55.891 bonds (distance) P-C4' energy: -55.662 flat angles C4'-P-C4' energy: -60.298 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -789.844055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.844055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.244055 (E_RNA) where: Base-Base interactions energy: -433.841 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.937 local terms energy: -234.466474 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -55.516 flat angles C4'-P-C4' energy: -62.134 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -470.736709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.736709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.336709 (E_RNA) where: Base-Base interactions energy: -218.556 where: short stacking energy: -102.366 Base-Backbone interact. energy: -0.821 local terms energy: -200.959614 where: bonds (distance) C4'-P energy: -59.580 bonds (distance) P-C4' energy: -61.627 flat angles C4'-P-C4' energy: -51.223 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: 3.323 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -726.814178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.814178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.414178 (E_RNA) where: Base-Base interactions energy: -376.950 where: short stacking energy: -154.891 Base-Backbone interact. energy: -1.335 local terms energy: -235.129213 where: bonds (distance) C4'-P energy: -68.985 bonds (distance) P-C4' energy: -58.910 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -631.510079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.510079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.510079 (E_RNA) where: Base-Base interactions energy: -317.865 where: short stacking energy: -147.093 Base-Backbone interact. energy: -0.478 local terms energy: -214.167946 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -57.923 flat angles C4'-P-C4' energy: -57.257 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -28.749 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1253.334092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.334092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.934092 (E_RNA) where: Base-Base interactions energy: -772.078 where: short stacking energy: -325.283 Base-Backbone interact. energy: -3.020 local terms energy: -364.835355 where: bonds (distance) C4'-P energy: -74.582 bonds (distance) P-C4' energy: -71.561 flat angles C4'-P-C4' energy: -71.377 flat angles P-C4'-P energy: -51.910 tors. eta vs tors. theta energy: -95.405 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1137.008471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.008471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.408471 (E_RNA) where: Base-Base interactions energy: -724.476 where: short stacking energy: -282.088 Base-Backbone interact. energy: -1.370 local terms energy: -317.562166 where: bonds (distance) C4'-P energy: -68.510 bonds (distance) P-C4' energy: -67.445 flat angles C4'-P-C4' energy: -72.282 flat angles P-C4'-P energy: -39.827 tors. eta vs tors. theta energy: -69.498 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1008.502321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.502321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.102321 (E_RNA) where: Base-Base interactions energy: -627.704 where: short stacking energy: -266.446 Base-Backbone interact. energy: 0.025 local terms energy: -303.422740 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -63.279 flat angles C4'-P-C4' energy: -73.383 flat angles P-C4'-P energy: -43.316 tors. eta vs tors. theta energy: -69.009 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -936.980260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.980260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.180260 (E_RNA) where: Base-Base interactions energy: -563.962 where: short stacking energy: -270.659 Base-Backbone interact. energy: -0.499 local terms energy: -289.718885 where: bonds (distance) C4'-P energy: -56.351 bonds (distance) P-C4' energy: -62.418 flat angles C4'-P-C4' energy: -70.066 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -77.649 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -896.320384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.320384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.520384 (E_RNA) where: Base-Base interactions energy: -520.501 where: short stacking energy: -252.128 Base-Backbone interact. energy: -1.810 local terms energy: -309.209064 where: bonds (distance) C4'-P energy: -66.562 bonds (distance) P-C4' energy: -65.143 flat angles C4'-P-C4' energy: -66.706 flat angles P-C4'-P energy: -45.131 tors. eta vs tors. theta energy: -65.667 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -859.242471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.242471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.242471 (E_RNA) where: Base-Base interactions energy: -492.147 where: short stacking energy: -207.279 Base-Backbone interact. energy: -0.713 local terms energy: -267.383302 where: bonds (distance) C4'-P energy: -53.547 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -65.511 flat angles P-C4'-P energy: -42.790 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -832.675252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.675252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.475252 (E_RNA) where: Base-Base interactions energy: -449.018 where: short stacking energy: -211.559 Base-Backbone interact. energy: 3.681 local terms energy: -263.138171 where: bonds (distance) C4'-P energy: -66.333 bonds (distance) P-C4' energy: -56.559 flat angles C4'-P-C4' energy: -65.197 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -719.610964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.610964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.010964 (E_RNA) where: Base-Base interactions energy: -384.366 where: short stacking energy: -188.050 Base-Backbone interact. energy: 0.352 local terms energy: -223.996925 where: bonds (distance) C4'-P energy: -62.606 bonds (distance) P-C4' energy: -61.122 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -28.648 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -535.417545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.417545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.617545 (E_RNA) where: Base-Base interactions energy: -269.947 where: short stacking energy: -139.113 Base-Backbone interact. energy: 0.815 local terms energy: -201.484950 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -70.472 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -17.938 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -693.163739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.163739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.963739 (E_RNA) where: Base-Base interactions energy: -362.928 where: short stacking energy: -159.485 Base-Backbone interact. energy: 1.421 local terms energy: -216.456916 where: bonds (distance) C4'-P energy: -56.110 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1246.876154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.876154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.476154 (E_RNA) where: Base-Base interactions energy: -765.151 where: short stacking energy: -329.145 Base-Backbone interact. energy: -1.801 local terms energy: -366.523990 where: bonds (distance) C4'-P energy: -79.969 bonds (distance) P-C4' energy: -70.602 flat angles C4'-P-C4' energy: -79.216 flat angles P-C4'-P energy: -50.937 tors. eta vs tors. theta energy: -85.800 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1121.771480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.771480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.371480 (E_RNA) where: Base-Base interactions energy: -718.482 where: short stacking energy: -285.545 Base-Backbone interact. energy: -0.924 local terms energy: -297.964915 where: bonds (distance) C4'-P energy: -52.893 bonds (distance) P-C4' energy: -64.824 flat angles C4'-P-C4' energy: -70.260 flat angles P-C4'-P energy: -43.478 tors. eta vs tors. theta energy: -66.511 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1018.618181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.618181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.018181 (E_RNA) where: Base-Base interactions energy: -611.078 where: short stacking energy: -292.738 Base-Backbone interact. energy: -0.958 local terms energy: -330.981788 where: bonds (distance) C4'-P energy: -66.658 bonds (distance) P-C4' energy: -65.097 flat angles C4'-P-C4' energy: -81.133 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -80.052 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -945.789083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.789083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.789083 (E_RNA) where: Base-Base interactions energy: -548.416 where: short stacking energy: -252.759 Base-Backbone interact. energy: 0.709 local terms energy: -317.082552 where: bonds (distance) C4'-P energy: -71.353 bonds (distance) P-C4' energy: -76.422 flat angles C4'-P-C4' energy: -68.959 flat angles P-C4'-P energy: -40.668 tors. eta vs tors. theta energy: -59.681 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -902.787265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.787265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.987265 (E_RNA) where: Base-Base interactions energy: -549.458 where: short stacking energy: -246.911 Base-Backbone interact. energy: 0.040 local terms energy: -288.569537 where: bonds (distance) C4'-P energy: -67.310 bonds (distance) P-C4' energy: -57.238 flat angles C4'-P-C4' energy: -64.707 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -61.354 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -920.386634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.386634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.186634 (E_RNA) where: Base-Base interactions energy: -547.307 where: short stacking energy: -242.121 Base-Backbone interact. energy: -1.672 local terms energy: -265.207453 where: bonds (distance) C4'-P energy: -62.285 bonds (distance) P-C4' energy: -61.884 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -872.780842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.780842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.180842 (E_RNA) where: Base-Base interactions energy: -477.349 where: short stacking energy: -198.602 Base-Backbone interact. energy: -0.656 local terms energy: -265.176051 where: bonds (distance) C4'-P energy: -65.585 bonds (distance) P-C4' energy: -53.992 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -51.264 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -759.913981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.913981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.113981 (E_RNA) where: Base-Base interactions energy: -423.310 where: short stacking energy: -190.529 Base-Backbone interact. energy: -0.899 local terms energy: -225.905206 where: bonds (distance) C4'-P energy: -54.874 bonds (distance) P-C4' energy: -57.555 flat angles C4'-P-C4' energy: -56.587 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -29.870 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -706.680995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.680995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.880995 (E_RNA) where: Base-Base interactions energy: -369.907 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.519 local terms energy: -226.455313 where: bonds (distance) C4'-P energy: -58.844 bonds (distance) P-C4' energy: -56.422 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -527.041565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.041565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.241565 (E_RNA) where: Base-Base interactions energy: -250.088 where: short stacking energy: -122.228 Base-Backbone interact. energy: 0.939 local terms energy: -204.092400 where: bonds (distance) C4'-P energy: -50.373 bonds (distance) P-C4' energy: -57.240 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -8.839 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1252.672248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.672248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.472248 (E_RNA) where: Base-Base interactions energy: -767.231 where: short stacking energy: -316.980 Base-Backbone interact. energy: -1.736 local terms energy: -368.505440 where: bonds (distance) C4'-P energy: -78.000 bonds (distance) P-C4' energy: -68.673 flat angles C4'-P-C4' energy: -71.043 flat angles P-C4'-P energy: -56.933 tors. eta vs tors. theta energy: -93.856 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1136.027275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.027275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.627275 (E_RNA) where: Base-Base interactions energy: -695.489 where: short stacking energy: -284.930 Base-Backbone interact. energy: 0.363 local terms energy: -345.501385 where: bonds (distance) C4'-P energy: -71.135 bonds (distance) P-C4' energy: -74.258 flat angles C4'-P-C4' energy: -70.013 flat angles P-C4'-P energy: -45.422 tors. eta vs tors. theta energy: -84.673 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1000.397808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.397808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.197808 (E_RNA) where: Base-Base interactions energy: -606.985 where: short stacking energy: -253.071 Base-Backbone interact. energy: -1.085 local terms energy: -313.128143 where: bonds (distance) C4'-P energy: -64.828 bonds (distance) P-C4' energy: -69.416 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -49.218 tors. eta vs tors. theta energy: -75.978 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -926.774133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.774133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.974133 (E_RNA) where: Base-Base interactions energy: -540.779 where: short stacking energy: -257.944 Base-Backbone interact. energy: 3.232 local terms energy: -306.426704 where: bonds (distance) C4'-P energy: -63.830 bonds (distance) P-C4' energy: -73.989 flat angles C4'-P-C4' energy: -66.453 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -67.845 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -897.189669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.189669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.589669 (E_RNA) where: Base-Base interactions energy: -568.012 where: short stacking energy: -247.556 Base-Backbone interact. energy: 1.027 local terms energy: -263.604593 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -61.878 flat angles C4'-P-C4' energy: -68.708 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -930.511222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.511222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.311222 (E_RNA) where: Base-Base interactions energy: -550.298 where: short stacking energy: -240.154 Base-Backbone interact. energy: 0.929 local terms energy: -274.942909 where: bonds (distance) C4'-P energy: -54.615 bonds (distance) P-C4' energy: -59.984 flat angles C4'-P-C4' energy: -66.051 flat angles P-C4'-P energy: -42.372 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -851.818978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.818978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.218978 (E_RNA) where: Base-Base interactions energy: -454.818 where: short stacking energy: -192.961 Base-Backbone interact. energy: -1.215 local terms energy: -266.186278 where: bonds (distance) C4'-P energy: -57.800 bonds (distance) P-C4' energy: -58.736 flat angles C4'-P-C4' energy: -57.837 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -792.015566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.015566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.215566 (E_RNA) where: Base-Base interactions energy: -437.906 where: short stacking energy: -211.108 Base-Backbone interact. energy: -0.291 local terms energy: -244.018827 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -56.148 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -59.851 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -755.086562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.086562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.886562 (E_RNA) where: Base-Base interactions energy: -390.515 where: short stacking energy: -174.527 Base-Backbone interact. energy: -1.485 local terms energy: -247.887118 where: bonds (distance) C4'-P energy: -56.815 bonds (distance) P-C4' energy: -61.099 flat angles C4'-P-C4' energy: -67.360 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -584.737703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.737703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.137703 (E_RNA) where: Base-Base interactions energy: -302.545 where: short stacking energy: -146.322 Base-Backbone interact. energy: 0.364 local terms energy: -206.956300 where: bonds (distance) C4'-P energy: -53.705 bonds (distance) P-C4' energy: -57.042 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -27.254 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1281.519252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.519252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.919252 (E_RNA) where: Base-Base interactions energy: -807.818 where: short stacking energy: -332.400 Base-Backbone interact. energy: -1.186 local terms energy: -360.915437 where: bonds (distance) C4'-P energy: -66.477 bonds (distance) P-C4' energy: -71.502 flat angles C4'-P-C4' energy: -78.486 flat angles P-C4'-P energy: -50.830 tors. eta vs tors. theta energy: -93.620 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1136.313956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.313956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.313956 (E_RNA) where: Base-Base interactions energy: -719.177 where: short stacking energy: -313.986 Base-Backbone interact. energy: -2.007 local terms energy: -316.129892 where: bonds (distance) C4'-P energy: -53.669 bonds (distance) P-C4' energy: -69.581 flat angles C4'-P-C4' energy: -72.378 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -84.981 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -950.522585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.522585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.722585 (E_RNA) where: Base-Base interactions energy: -562.686 where: short stacking energy: -261.242 Base-Backbone interact. energy: -2.960 local terms energy: -302.076856 where: bonds (distance) C4'-P energy: -66.048 bonds (distance) P-C4' energy: -64.111 flat angles C4'-P-C4' energy: -71.003 flat angles P-C4'-P energy: -40.816 tors. eta vs tors. theta energy: -60.098 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -982.753108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.753108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.753108 (E_RNA) where: Base-Base interactions energy: -586.545 where: short stacking energy: -266.612 Base-Backbone interact. energy: -0.094 local terms energy: -324.113554 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -73.353 flat angles C4'-P-C4' energy: -72.822 flat angles P-C4'-P energy: -42.025 tors. eta vs tors. theta energy: -79.454 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1010.393315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.393315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.793315 (E_RNA) where: Base-Base interactions energy: -611.876 where: short stacking energy: -238.910 Base-Backbone interact. energy: 0.156 local terms energy: -287.072980 where: bonds (distance) C4'-P energy: -55.278 bonds (distance) P-C4' energy: -65.598 flat angles C4'-P-C4' energy: -63.650 flat angles P-C4'-P energy: -45.254 tors. eta vs tors. theta energy: -57.293 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -871.517081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.517081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.517081 (E_RNA) where: Base-Base interactions energy: -520.307 where: short stacking energy: -228.167 Base-Backbone interact. energy: 1.875 local terms energy: -290.084408 where: bonds (distance) C4'-P energy: -73.694 bonds (distance) P-C4' energy: -61.804 flat angles C4'-P-C4' energy: -59.659 flat angles P-C4'-P energy: -43.402 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -874.872021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.872021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.672021 (E_RNA) where: Base-Base interactions energy: -480.469 where: short stacking energy: -218.014 Base-Backbone interact. energy: -2.130 local terms energy: -268.073027 where: bonds (distance) C4'-P energy: -59.675 bonds (distance) P-C4' energy: -53.859 flat angles C4'-P-C4' energy: -65.159 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -52.531 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -815.383903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.383903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.583903 (E_RNA) where: Base-Base interactions energy: -456.391 where: short stacking energy: -206.849 Base-Backbone interact. energy: -2.778 local terms energy: -246.414224 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -58.145 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -722.772667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.772667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.972667 (E_RNA) where: Base-Base interactions energy: -398.113 where: short stacking energy: -177.836 Base-Backbone interact. energy: 1.185 local terms energy: -216.045490 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -57.155 flat angles C4'-P-C4' energy: -62.485 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -29.318 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -572.700104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.700104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.500104 (E_RNA) where: Base-Base interactions energy: -296.464 where: short stacking energy: -127.843 Base-Backbone interact. energy: -3.930 local terms energy: -193.106099 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -65.290 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1293.458468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.458468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.058468 (E_RNA) where: Base-Base interactions energy: -817.204 where: short stacking energy: -356.184 Base-Backbone interact. energy: -0.859 local terms energy: -361.995265 where: bonds (distance) C4'-P energy: -76.385 bonds (distance) P-C4' energy: -56.786 flat angles C4'-P-C4' energy: -73.718 flat angles P-C4'-P energy: -53.741 tors. eta vs tors. theta energy: -101.364 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1129.797281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.797281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.797281 (E_RNA) where: Base-Base interactions energy: -685.811 where: short stacking energy: -296.055 Base-Backbone interact. energy: -1.582 local terms energy: -343.404463 where: bonds (distance) C4'-P energy: -70.153 bonds (distance) P-C4' energy: -68.957 flat angles C4'-P-C4' energy: -72.239 flat angles P-C4'-P energy: -48.903 tors. eta vs tors. theta energy: -83.152 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -985.291697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.291697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.491697 (E_RNA) where: Base-Base interactions energy: -575.224 where: short stacking energy: -269.201 Base-Backbone interact. energy: -1.986 local terms energy: -325.281749 where: bonds (distance) C4'-P energy: -66.385 bonds (distance) P-C4' energy: -65.092 flat angles C4'-P-C4' energy: -75.195 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -80.962 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1104.337365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.337365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.537365 (E_RNA) where: Base-Base interactions energy: -697.014 where: short stacking energy: -269.751 Base-Backbone interact. energy: -0.523 local terms energy: -306.000254 where: bonds (distance) C4'-P energy: -68.228 bonds (distance) P-C4' energy: -63.259 flat angles C4'-P-C4' energy: -61.649 flat angles P-C4'-P energy: -40.470 tors. eta vs tors. theta energy: -72.395 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -901.528629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.528629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.928629 (E_RNA) where: Base-Base interactions energy: -543.207 where: short stacking energy: -232.624 Base-Backbone interact. energy: 2.809 local terms energy: -294.531428 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -72.883 flat angles C4'-P-C4' energy: -63.781 flat angles P-C4'-P energy: -45.374 tors. eta vs tors. theta energy: -62.195 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -912.224249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.224249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.624249 (E_RNA) where: Base-Base interactions energy: -487.712 where: short stacking energy: -225.060 Base-Backbone interact. energy: -0.165 local terms energy: -285.747898 where: bonds (distance) C4'-P energy: -68.552 bonds (distance) P-C4' energy: -61.010 flat angles C4'-P-C4' energy: -62.101 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -57.225 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -807.068366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.068366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.268366 (E_RNA) where: Base-Base interactions energy: -496.539 where: short stacking energy: -207.656 Base-Backbone interact. energy: -1.406 local terms energy: -253.323350 where: bonds (distance) C4'-P energy: -58.580 bonds (distance) P-C4' energy: -57.875 flat angles C4'-P-C4' energy: -64.559 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -761.161726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.161726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.561726 (E_RNA) where: Base-Base interactions energy: -402.646 where: short stacking energy: -186.261 Base-Backbone interact. energy: -0.927 local terms energy: -245.988626 where: bonds (distance) C4'-P energy: -65.517 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -60.428 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -799.454787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.454787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.654787 (E_RNA) where: Base-Base interactions energy: -432.752 where: short stacking energy: -202.626 Base-Backbone interact. energy: -0.085 local terms energy: -256.817482 where: bonds (distance) C4'-P energy: -61.919 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -65.232 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -577.311306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.311306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.911306 (E_RNA) where: Base-Base interactions energy: -296.534 where: short stacking energy: -118.848 Base-Backbone interact. energy: -1.077 local terms energy: -202.300635 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -60.373 flat angles C4'-P-C4' energy: -57.214 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: 1.674 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1299.884516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.884516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.284516 (E_RNA) where: Base-Base interactions energy: -811.180 where: short stacking energy: -334.602 Base-Backbone interact. energy: -0.629 local terms energy: -376.474846 where: bonds (distance) C4'-P energy: -80.276 bonds (distance) P-C4' energy: -66.618 flat angles C4'-P-C4' energy: -77.521 flat angles P-C4'-P energy: -55.378 tors. eta vs tors. theta energy: -96.682 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1136.314085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.314085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.314085 (E_RNA) where: Base-Base interactions energy: -708.265 where: short stacking energy: -298.656 Base-Backbone interact. energy: -0.625 local terms energy: -337.424314 where: bonds (distance) C4'-P energy: -71.933 bonds (distance) P-C4' energy: -67.080 flat angles C4'-P-C4' energy: -68.721 flat angles P-C4'-P energy: -45.730 tors. eta vs tors. theta energy: -83.960 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1110.318064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.318064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.718064 (E_RNA) where: Base-Base interactions energy: -693.723 where: short stacking energy: -275.901 Base-Backbone interact. energy: -0.433 local terms energy: -313.561982 where: bonds (distance) C4'-P energy: -69.017 bonds (distance) P-C4' energy: -61.284 flat angles C4'-P-C4' energy: -63.082 flat angles P-C4'-P energy: -50.724 tors. eta vs tors. theta energy: -69.455 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -932.137662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.137662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.337662 (E_RNA) where: Base-Base interactions energy: -532.493 where: short stacking energy: -249.255 Base-Backbone interact. energy: 0.414 local terms energy: -317.259354 where: bonds (distance) C4'-P energy: -66.228 bonds (distance) P-C4' energy: -72.401 flat angles C4'-P-C4' energy: -69.931 flat angles P-C4'-P energy: -38.576 tors. eta vs tors. theta energy: -70.123 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -962.432931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.432931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.232931 (E_RNA) where: Base-Base interactions energy: -524.108 where: short stacking energy: -234.465 Base-Backbone interact. energy: -0.925 local terms energy: -295.199886 where: bonds (distance) C4'-P energy: -60.805 bonds (distance) P-C4' energy: -66.491 flat angles C4'-P-C4' energy: -57.790 flat angles P-C4'-P energy: -50.299 tors. eta vs tors. theta energy: -59.814 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -890.877636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.877636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.877636 (E_RNA) where: Base-Base interactions energy: -538.296 where: short stacking energy: -233.775 Base-Backbone interact. energy: -1.577 local terms energy: -279.004153 where: bonds (distance) C4'-P energy: -57.936 bonds (distance) P-C4' energy: -65.626 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -46.578 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -819.490362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.490362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.890362 (E_RNA) where: Base-Base interactions energy: -440.077 where: short stacking energy: -207.120 Base-Backbone interact. energy: -1.948 local terms energy: -265.865843 where: bonds (distance) C4'-P energy: -61.846 bonds (distance) P-C4' energy: -63.960 flat angles C4'-P-C4' energy: -61.598 flat angles P-C4'-P energy: -42.389 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -781.510614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.510614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.510614 (E_RNA) where: Base-Base interactions energy: -473.961 where: short stacking energy: -222.162 Base-Backbone interact. energy: -0.980 local terms energy: -234.569408 where: bonds (distance) C4'-P energy: -52.214 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -782.261603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.261603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.261603 (E_RNA) where: Base-Base interactions energy: -427.217 where: short stacking energy: -195.001 Base-Backbone interact. energy: -0.697 local terms energy: -246.347274 where: bonds (distance) C4'-P energy: -59.311 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -62.175 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -550.296704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.296704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.696704 (E_RNA) where: Base-Base interactions energy: -286.876 where: short stacking energy: -127.533 Base-Backbone interact. energy: -1.702 local terms energy: -186.118942 where: bonds (distance) C4'-P energy: -64.310 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -16.326 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1283.740089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.740089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.140089 (E_RNA) where: Base-Base interactions energy: -791.847 where: short stacking energy: -341.085 Base-Backbone interact. energy: -1.845 local terms energy: -378.448590 where: bonds (distance) C4'-P energy: -67.369 bonds (distance) P-C4' energy: -79.331 flat angles C4'-P-C4' energy: -79.279 flat angles P-C4'-P energy: -52.173 tors. eta vs tors. theta energy: -100.298 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1160.368470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.368470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.568470 (E_RNA) where: Base-Base interactions energy: -721.422 where: short stacking energy: -299.283 Base-Backbone interact. energy: -0.171 local terms energy: -328.975945 where: bonds (distance) C4'-P energy: -63.319 bonds (distance) P-C4' energy: -65.879 flat angles C4'-P-C4' energy: -73.650 flat angles P-C4'-P energy: -45.247 tors. eta vs tors. theta energy: -80.880 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1117.197252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.197252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.797252 (E_RNA) where: Base-Base interactions energy: -704.678 where: short stacking energy: -283.991 Base-Backbone interact. energy: 0.045 local terms energy: -317.164181 where: bonds (distance) C4'-P energy: -57.603 bonds (distance) P-C4' energy: -66.037 flat angles C4'-P-C4' energy: -72.156 flat angles P-C4'-P energy: -47.952 tors. eta vs tors. theta energy: -73.417 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -994.667927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.667927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.267927 (E_RNA) where: Base-Base interactions energy: -557.338 where: short stacking energy: -250.854 Base-Backbone interact. energy: 1.600 local terms energy: -298.529899 where: bonds (distance) C4'-P energy: -62.928 bonds (distance) P-C4' energy: -58.888 flat angles C4'-P-C4' energy: -69.581 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -65.359 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -851.619702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.619702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.619702 (E_RNA) where: Base-Base interactions energy: -477.812 where: short stacking energy: -229.789 Base-Backbone interact. energy: -0.142 local terms energy: -292.665746 where: bonds (distance) C4'-P energy: -62.949 bonds (distance) P-C4' energy: -71.363 flat angles C4'-P-C4' energy: -62.209 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -57.849 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -890.282259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.282259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.082259 (E_RNA) where: Base-Base interactions energy: -550.720 where: short stacking energy: -236.170 Base-Backbone interact. energy: -1.989 local terms energy: -258.373645 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -61.876 flat angles C4'-P-C4' energy: -57.002 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -57.457 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -786.387188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.387188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.987188 (E_RNA) where: Base-Base interactions energy: -423.395 where: short stacking energy: -196.863 Base-Backbone interact. energy: -0.936 local terms energy: -248.655562 where: bonds (distance) C4'-P energy: -60.117 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -56.702 flat angles P-C4'-P energy: -40.427 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -822.919231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.919231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.119231 (E_RNA) where: Base-Base interactions energy: -450.071 where: short stacking energy: -196.311 Base-Backbone interact. energy: -2.642 local terms energy: -260.405297 where: bonds (distance) C4'-P energy: -53.673 bonds (distance) P-C4' energy: -58.996 flat angles C4'-P-C4' energy: -77.442 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -814.677224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.677224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.877224 (E_RNA) where: Base-Base interactions energy: -475.279 where: short stacking energy: -192.137 Base-Backbone interact. energy: 1.519 local terms energy: -258.117337 where: bonds (distance) C4'-P energy: -66.468 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -65.913 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -555.974717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.974717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.574717 (E_RNA) where: Base-Base interactions energy: -271.204 where: short stacking energy: -128.082 Base-Backbone interact. energy: 0.014 local terms energy: -207.384546 where: bonds (distance) C4'-P energy: -52.196 bonds (distance) P-C4' energy: -56.982 flat angles C4'-P-C4' energy: -56.692 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -10.562 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1304.253676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.253676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.653676 (E_RNA) where: Base-Base interactions energy: -820.063 where: short stacking energy: -355.805 Base-Backbone interact. energy: -1.767 local terms energy: -370.823983 where: bonds (distance) C4'-P energy: -64.396 bonds (distance) P-C4' energy: -72.979 flat angles C4'-P-C4' energy: -82.720 flat angles P-C4'-P energy: -51.132 tors. eta vs tors. theta energy: -99.596 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1164.779687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.779687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.179687 (E_RNA) where: Base-Base interactions energy: -718.017 where: short stacking energy: -328.236 Base-Backbone interact. energy: -1.928 local terms energy: -342.233911 where: bonds (distance) C4'-P energy: -63.440 bonds (distance) P-C4' energy: -74.287 flat angles C4'-P-C4' energy: -73.365 flat angles P-C4'-P energy: -46.636 tors. eta vs tors. theta energy: -84.506 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1100.034585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.034585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.434585 (E_RNA) where: Base-Base interactions energy: -697.341 where: short stacking energy: -280.030 Base-Backbone interact. energy: 0.681 local terms energy: -309.774738 where: bonds (distance) C4'-P energy: -62.896 bonds (distance) P-C4' energy: -63.471 flat angles C4'-P-C4' energy: -64.499 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -74.692 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -986.195451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.195451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.995451 (E_RNA) where: Base-Base interactions energy: -552.087 where: short stacking energy: -245.401 Base-Backbone interact. energy: 0.461 local terms energy: -292.369222 where: bonds (distance) C4'-P energy: -59.812 bonds (distance) P-C4' energy: -61.282 flat angles C4'-P-C4' energy: -75.938 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -61.373 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -971.394211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.394211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.794211 (E_RNA) where: Base-Base interactions energy: -590.216 where: short stacking energy: -259.144 Base-Backbone interact. energy: -1.812 local terms energy: -303.766086 where: bonds (distance) C4'-P energy: -61.668 bonds (distance) P-C4' energy: -56.146 flat angles C4'-P-C4' energy: -69.339 flat angles P-C4'-P energy: -51.289 tors. eta vs tors. theta energy: -65.325 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -786.029434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.029434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.229434 (E_RNA) where: Base-Base interactions energy: -447.269 where: short stacking energy: -193.695 Base-Backbone interact. energy: -1.504 local terms energy: -254.456152 where: bonds (distance) C4'-P energy: -56.140 bonds (distance) P-C4' energy: -71.789 flat angles C4'-P-C4' energy: -59.390 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -832.824493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.824493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.224493 (E_RNA) where: Base-Base interactions energy: -452.911 where: short stacking energy: -204.525 Base-Backbone interact. energy: -0.370 local terms energy: -258.943668 where: bonds (distance) C4'-P energy: -56.461 bonds (distance) P-C4' energy: -56.055 flat angles C4'-P-C4' energy: -65.595 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -780.517772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.517772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.917772 (E_RNA) where: Base-Base interactions energy: -434.194 where: short stacking energy: -197.894 Base-Backbone interact. energy: 3.004 local terms energy: -246.727744 where: bonds (distance) C4'-P energy: -51.755 bonds (distance) P-C4' energy: -64.455 flat angles C4'-P-C4' energy: -63.190 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -27.486 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -787.788509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.788509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.388509 (E_RNA) where: Base-Base interactions energy: -452.519 where: short stacking energy: -189.780 Base-Backbone interact. energy: -1.164 local terms energy: -256.705490 where: bonds (distance) C4'-P energy: -58.993 bonds (distance) P-C4' energy: -57.760 flat angles C4'-P-C4' energy: -67.026 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -573.980271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.980271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.380271 (E_RNA) where: Base-Base interactions energy: -297.904 where: short stacking energy: -149.570 Base-Backbone interact. energy: 4.310 local terms energy: -204.786105 where: bonds (distance) C4'-P energy: -49.362 bonds (distance) P-C4' energy: -66.785 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -13.517 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1292.881647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.881647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.481647 (E_RNA) where: Base-Base interactions energy: -802.123 where: short stacking energy: -334.732 Base-Backbone interact. energy: -2.873 local terms energy: -374.486228 where: bonds (distance) C4'-P energy: -73.373 bonds (distance) P-C4' energy: -73.012 flat angles C4'-P-C4' energy: -78.681 flat angles P-C4'-P energy: -50.815 tors. eta vs tors. theta energy: -98.604 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1149.256835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.256835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.056835 (E_RNA) where: Base-Base interactions energy: -715.456 where: short stacking energy: -298.496 Base-Backbone interact. energy: 1.048 local terms energy: -337.648001 where: bonds (distance) C4'-P energy: -58.848 bonds (distance) P-C4' energy: -77.508 flat angles C4'-P-C4' energy: -73.211 flat angles P-C4'-P energy: -45.381 tors. eta vs tors. theta energy: -82.700 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1134.535399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.535399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.735399 (E_RNA) where: Base-Base interactions energy: -705.158 where: short stacking energy: -282.925 Base-Backbone interact. energy: -0.790 local terms energy: -318.786605 where: bonds (distance) C4'-P energy: -69.752 bonds (distance) P-C4' energy: -63.410 flat angles C4'-P-C4' energy: -70.239 flat angles P-C4'-P energy: -45.225 tors. eta vs tors. theta energy: -70.162 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1036.504095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.504095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.504095 (E_RNA) where: Base-Base interactions energy: -653.353 where: short stacking energy: -270.883 Base-Backbone interact. energy: -1.330 local terms energy: -300.821572 where: bonds (distance) C4'-P energy: -61.949 bonds (distance) P-C4' energy: -64.691 flat angles C4'-P-C4' energy: -58.896 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -71.452 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -974.382267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.382267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.982267 (E_RNA) where: Base-Base interactions energy: -539.652 where: short stacking energy: -209.258 Base-Backbone interact. energy: -2.400 local terms energy: -291.931052 where: bonds (distance) C4'-P energy: -55.322 bonds (distance) P-C4' energy: -67.587 flat angles C4'-P-C4' energy: -69.099 flat angles P-C4'-P energy: -43.013 tors. eta vs tors. theta energy: -56.910 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -879.502348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.502348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.702348 (E_RNA) where: Base-Base interactions energy: -487.376 where: short stacking energy: -209.336 Base-Backbone interact. energy: -1.133 local terms energy: -281.194236 where: bonds (distance) C4'-P energy: -65.054 bonds (distance) P-C4' energy: -68.637 flat angles C4'-P-C4' energy: -57.674 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -721.285904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.285904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.085904 (E_RNA) where: Base-Base interactions energy: -399.972 where: short stacking energy: -201.389 Base-Backbone interact. energy: -0.827 local terms energy: -241.286930 where: bonds (distance) C4'-P energy: -57.556 bonds (distance) P-C4' energy: -60.137 flat angles C4'-P-C4' energy: -59.232 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -831.842590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.842590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.242590 (E_RNA) where: Base-Base interactions energy: -472.204 where: short stacking energy: -223.552 Base-Backbone interact. energy: -0.211 local terms energy: -274.827651 where: bonds (distance) C4'-P energy: -51.956 bonds (distance) P-C4' energy: -64.738 flat angles C4'-P-C4' energy: -58.063 flat angles P-C4'-P energy: -42.811 tors. eta vs tors. theta energy: -57.260 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -758.847549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.847549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.447549 (E_RNA) where: Base-Base interactions energy: -422.453 where: short stacking energy: -185.508 Base-Backbone interact. energy: 0.344 local terms energy: -223.338614 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -63.057 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -542.897763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.897763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.097763 (E_RNA) where: Base-Base interactions energy: -271.566 where: short stacking energy: -141.546 Base-Backbone interact. energy: -2.775 local terms energy: -194.756064 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -68.701 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -15.030 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1307.439903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.439903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.039903 (E_RNA) where: Base-Base interactions energy: -826.832 where: short stacking energy: -338.926 Base-Backbone interact. energy: -2.469 local terms energy: -364.738977 where: bonds (distance) C4'-P energy: -69.407 bonds (distance) P-C4' energy: -71.907 flat angles C4'-P-C4' energy: -79.007 flat angles P-C4'-P energy: -45.674 tors. eta vs tors. theta energy: -98.744 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1124.296105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.296105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.096105 (E_RNA) where: Base-Base interactions energy: -681.641 where: short stacking energy: -294.595 Base-Backbone interact. energy: 2.877 local terms energy: -348.332056 where: bonds (distance) C4'-P energy: -66.895 bonds (distance) P-C4' energy: -72.985 flat angles C4'-P-C4' energy: -76.318 flat angles P-C4'-P energy: -51.626 tors. eta vs tors. theta energy: -80.508 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1122.432964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.432964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.632964 (E_RNA) where: Base-Base interactions energy: -687.535 where: short stacking energy: -295.609 Base-Backbone interact. energy: -0.230 local terms energy: -324.867883 where: bonds (distance) C4'-P energy: -70.648 bonds (distance) P-C4' energy: -64.547 flat angles C4'-P-C4' energy: -61.641 flat angles P-C4'-P energy: -48.905 tors. eta vs tors. theta energy: -79.126 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1070.404547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.404547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.204547 (E_RNA) where: Base-Base interactions energy: -677.263 where: short stacking energy: -280.940 Base-Backbone interact. energy: -0.970 local terms energy: -312.971408 where: bonds (distance) C4'-P energy: -55.376 bonds (distance) P-C4' energy: -66.714 flat angles C4'-P-C4' energy: -69.417 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -76.142 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -981.614104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.614104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.614104 (E_RNA) where: Base-Base interactions energy: -532.341 where: short stacking energy: -245.827 Base-Backbone interact. energy: -1.288 local terms energy: -312.985196 where: bonds (distance) C4'-P energy: -62.783 bonds (distance) P-C4' energy: -58.195 flat angles C4'-P-C4' energy: -74.370 flat angles P-C4'-P energy: -47.896 tors. eta vs tors. theta energy: -69.741 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -880.015727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.015727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.415727 (E_RNA) where: Base-Base interactions energy: -507.659 where: short stacking energy: -230.099 Base-Backbone interact. energy: -1.266 local terms energy: -259.490822 where: bonds (distance) C4'-P energy: -53.087 bonds (distance) P-C4' energy: -68.613 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -887.805874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.805874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.405874 (E_RNA) where: Base-Base interactions energy: -512.179 where: short stacking energy: -223.692 Base-Backbone interact. energy: 1.093 local terms energy: -290.319479 where: bonds (distance) C4'-P energy: -53.537 bonds (distance) P-C4' energy: -58.183 flat angles C4'-P-C4' energy: -70.094 flat angles P-C4'-P energy: -56.700 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -699.805910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.805910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.005910 (E_RNA) where: Base-Base interactions energy: -377.384 where: short stacking energy: -178.117 Base-Backbone interact. energy: -2.328 local terms energy: -237.294079 where: bonds (distance) C4'-P energy: -55.812 bonds (distance) P-C4' energy: -61.089 flat angles C4'-P-C4' energy: -60.178 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -30.562 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -731.651625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.651625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.251625 (E_RNA) where: Base-Base interactions energy: -388.752 where: short stacking energy: -176.473 Base-Backbone interact. energy: 0.966 local terms energy: -239.466512 where: bonds (distance) C4'-P energy: -54.208 bonds (distance) P-C4' energy: -63.359 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -536.350102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.350102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.550102 (E_RNA) where: Base-Base interactions energy: -258.307 where: short stacking energy: -119.977 Base-Backbone interact. energy: -1.899 local terms energy: -202.344693 where: bonds (distance) C4'-P energy: -60.559 bonds (distance) P-C4' energy: -63.053 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -7.608 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1315.420228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.420228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.020228 (E_RNA) where: Base-Base interactions energy: -838.251 where: short stacking energy: -344.482 Base-Backbone interact. energy: -0.161 local terms energy: -363.607580 where: bonds (distance) C4'-P energy: -65.768 bonds (distance) P-C4' energy: -67.979 flat angles C4'-P-C4' energy: -75.844 flat angles P-C4'-P energy: -51.149 tors. eta vs tors. theta energy: -102.867 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1174.927470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.927470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.727470 (E_RNA) where: Base-Base interactions energy: -732.916 where: short stacking energy: -316.918 Base-Backbone interact. energy: 2.833 local terms energy: -338.644105 where: bonds (distance) C4'-P energy: -73.481 bonds (distance) P-C4' energy: -60.489 flat angles C4'-P-C4' energy: -69.734 flat angles P-C4'-P energy: -49.636 tors. eta vs tors. theta energy: -85.303 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1097.725287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.725287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.925287 (E_RNA) where: Base-Base interactions energy: -668.151 where: short stacking energy: -273.741 Base-Backbone interact. energy: 2.149 local terms energy: -339.923169 where: bonds (distance) C4'-P energy: -72.318 bonds (distance) P-C4' energy: -74.340 flat angles C4'-P-C4' energy: -69.318 flat angles P-C4'-P energy: -44.427 tors. eta vs tors. theta energy: -79.520 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1095.656652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.656652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.656652 (E_RNA) where: Base-Base interactions energy: -671.767 where: short stacking energy: -284.354 Base-Backbone interact. energy: -0.468 local terms energy: -342.421620 where: bonds (distance) C4'-P energy: -70.706 bonds (distance) P-C4' energy: -66.953 flat angles C4'-P-C4' energy: -74.856 flat angles P-C4'-P energy: -42.975 tors. eta vs tors. theta energy: -86.931 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -962.189631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.189631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.189631 (E_RNA) where: Base-Base interactions energy: -539.460 where: short stacking energy: -218.838 Base-Backbone interact. energy: 0.499 local terms energy: -288.228448 where: bonds (distance) C4'-P energy: -51.798 bonds (distance) P-C4' energy: -66.922 flat angles C4'-P-C4' energy: -66.474 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -63.564 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -910.051800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.051800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.451800 (E_RNA) where: Base-Base interactions energy: -524.978 where: short stacking energy: -227.167 Base-Backbone interact. energy: 0.416 local terms energy: -300.889186 where: bonds (distance) C4'-P energy: -58.937 bonds (distance) P-C4' energy: -58.875 flat angles C4'-P-C4' energy: -67.994 flat angles P-C4'-P energy: -45.121 tors. eta vs tors. theta energy: -69.962 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -818.158812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.158812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.558812 (E_RNA) where: Base-Base interactions energy: -462.292 where: short stacking energy: -215.088 Base-Backbone interact. energy: -1.259 local terms energy: -243.008070 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -59.926 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -780.818129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.818129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.018129 (E_RNA) where: Base-Base interactions energy: -423.771 where: short stacking energy: -206.190 Base-Backbone interact. energy: -1.743 local terms energy: -245.504679 where: bonds (distance) C4'-P energy: -56.190 bonds (distance) P-C4' energy: -69.615 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -657.942203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.942203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.142203 (E_RNA) where: Base-Base interactions energy: -367.515 where: short stacking energy: -151.250 Base-Backbone interact. energy: 3.565 local terms energy: -211.191512 where: bonds (distance) C4'-P energy: -57.913 bonds (distance) P-C4' energy: -55.078 flat angles C4'-P-C4' energy: -58.797 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -13.122 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -555.963133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.963133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.563133 (E_RNA) where: Base-Base interactions energy: -256.333 where: short stacking energy: -123.974 Base-Backbone interact. energy: 2.473 local terms energy: -224.702544 where: bonds (distance) C4'-P energy: -54.051 bonds (distance) P-C4' energy: -67.326 flat angles C4'-P-C4' energy: -61.765 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -5.826 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1312.412234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.412234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.812234 (E_RNA) where: Base-Base interactions energy: -835.435 where: short stacking energy: -330.244 Base-Backbone interact. energy: -1.681 local terms energy: -363.695747 where: bonds (distance) C4'-P energy: -66.737 bonds (distance) P-C4' energy: -70.378 flat angles C4'-P-C4' energy: -83.225 flat angles P-C4'-P energy: -51.046 tors. eta vs tors. theta energy: -92.311 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1178.549564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.549564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.949564 (E_RNA) where: Base-Base interactions energy: -727.110 where: short stacking energy: -306.206 Base-Backbone interact. energy: -0.644 local terms energy: -339.195324 where: bonds (distance) C4'-P energy: -63.952 bonds (distance) P-C4' energy: -65.220 flat angles C4'-P-C4' energy: -75.725 flat angles P-C4'-P energy: -51.398 tors. eta vs tors. theta energy: -82.901 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1146.875485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.875485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.675485 (E_RNA) where: Base-Base interactions energy: -727.320 where: short stacking energy: -295.521 Base-Backbone interact. energy: -0.202 local terms energy: -340.152941 where: bonds (distance) C4'-P energy: -57.341 bonds (distance) P-C4' energy: -69.581 flat angles C4'-P-C4' energy: -79.526 flat angles P-C4'-P energy: -43.657 tors. eta vs tors. theta energy: -90.048 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1086.630355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.630355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.230355 (E_RNA) where: Base-Base interactions energy: -679.276 where: short stacking energy: -284.129 Base-Backbone interact. energy: -0.826 local terms energy: -311.128929 where: bonds (distance) C4'-P energy: -74.405 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -62.901 flat angles P-C4'-P energy: -47.338 tors. eta vs tors. theta energy: -75.036 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -972.578451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.578451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.178451 (E_RNA) where: Base-Base interactions energy: -579.547 where: short stacking energy: -263.329 Base-Backbone interact. energy: 0.236 local terms energy: -306.867356 where: bonds (distance) C4'-P energy: -61.938 bonds (distance) P-C4' energy: -66.854 flat angles C4'-P-C4' energy: -69.977 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -71.734 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -959.867403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.867403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.467403 (E_RNA) where: Base-Base interactions energy: -533.951 where: short stacking energy: -235.491 Base-Backbone interact. energy: -1.540 local terms energy: -283.976862 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -76.136 flat angles C4'-P-C4' energy: -63.006 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -59.064 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -814.069398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.069398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.669398 (E_RNA) where: Base-Base interactions energy: -448.660 where: short stacking energy: -209.845 Base-Backbone interact. energy: -0.762 local terms energy: -251.247689 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -57.777 flat angles C4'-P-C4' energy: -68.139 flat angles P-C4'-P energy: -41.953 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -797.554468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.554468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.754468 (E_RNA) where: Base-Base interactions energy: -452.378 where: short stacking energy: -190.702 Base-Backbone interact. energy: -1.176 local terms energy: -234.200219 where: bonds (distance) C4'-P energy: -53.135 bonds (distance) P-C4' energy: -55.846 flat angles C4'-P-C4' energy: -61.609 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -644.158972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.158972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.958972 (E_RNA) where: Base-Base interactions energy: -322.632 where: short stacking energy: -150.352 Base-Backbone interact. energy: -1.709 local terms energy: -240.617990 where: bonds (distance) C4'-P energy: -51.619 bonds (distance) P-C4' energy: -62.125 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -28.839 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -584.262466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.262466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.262466 (E_RNA) where: Base-Base interactions energy: -298.110 where: short stacking energy: -114.965 Base-Backbone interact. energy: 4.058 local terms energy: -200.210337 where: bonds (distance) C4'-P energy: -59.613 bonds (distance) P-C4' energy: -63.033 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -0.558 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1314.504027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.504027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.904027 (E_RNA) where: Base-Base interactions energy: -824.280 where: short stacking energy: -327.835 Base-Backbone interact. energy: -2.992 local terms energy: -375.631229 where: bonds (distance) C4'-P energy: -73.232 bonds (distance) P-C4' energy: -75.637 flat angles C4'-P-C4' energy: -82.182 flat angles P-C4'-P energy: -56.753 tors. eta vs tors. theta energy: -87.828 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1150.838909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.838909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.638909 (E_RNA) where: Base-Base interactions energy: -738.343 where: short stacking energy: -316.857 Base-Backbone interact. energy: -0.917 local terms energy: -332.378049 where: bonds (distance) C4'-P energy: -69.700 bonds (distance) P-C4' energy: -52.621 flat angles C4'-P-C4' energy: -74.774 flat angles P-C4'-P energy: -52.294 tors. eta vs tors. theta energy: -82.989 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1150.586733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.586733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.586733 (E_RNA) where: Base-Base interactions energy: -706.394 where: short stacking energy: -306.287 Base-Backbone interact. energy: -1.252 local terms energy: -334.941082 where: bonds (distance) C4'-P energy: -57.950 bonds (distance) P-C4' energy: -66.260 flat angles C4'-P-C4' energy: -75.109 flat angles P-C4'-P energy: -43.739 tors. eta vs tors. theta energy: -91.883 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1076.786135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.786135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.386135 (E_RNA) where: Base-Base interactions energy: -653.069 where: short stacking energy: -275.418 Base-Backbone interact. energy: 0.566 local terms energy: -328.883653 where: bonds (distance) C4'-P energy: -73.680 bonds (distance) P-C4' energy: -63.772 flat angles C4'-P-C4' energy: -71.338 flat angles P-C4'-P energy: -43.770 tors. eta vs tors. theta energy: -76.323 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -946.825665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.825665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.825665 (E_RNA) where: Base-Base interactions energy: -549.113 where: short stacking energy: -237.500 Base-Backbone interact. energy: -1.594 local terms energy: -315.118407 where: bonds (distance) C4'-P energy: -60.696 bonds (distance) P-C4' energy: -69.864 flat angles C4'-P-C4' energy: -77.524 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -67.390 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -925.528841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.528841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.128841 (E_RNA) where: Base-Base interactions energy: -530.926 where: short stacking energy: -229.282 Base-Backbone interact. energy: 0.131 local terms energy: -254.334125 where: bonds (distance) C4'-P energy: -56.372 bonds (distance) P-C4' energy: -61.886 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -57.249 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -811.096187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.096187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.696187 (E_RNA) where: Base-Base interactions energy: -426.439 where: short stacking energy: -207.068 Base-Backbone interact. energy: -1.519 local terms energy: -269.738065 where: bonds (distance) C4'-P energy: -54.388 bonds (distance) P-C4' energy: -63.044 flat angles C4'-P-C4' energy: -69.474 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -56.961 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -810.074477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.074477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.074477 (E_RNA) where: Base-Base interactions energy: -436.914 where: short stacking energy: -200.932 Base-Backbone interact. energy: -2.056 local terms energy: -263.104279 where: bonds (distance) C4'-P energy: -62.131 bonds (distance) P-C4' energy: -65.363 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -588.598713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.598713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.798713 (E_RNA) where: Base-Base interactions energy: -300.945 where: short stacking energy: -138.212 Base-Backbone interact. energy: 0.830 local terms energy: -205.684349 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -63.757 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -603.782519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.782519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.982519 (E_RNA) where: Base-Base interactions energy: -305.811 where: short stacking energy: -132.928 Base-Backbone interact. energy: 2.214 local terms energy: -217.385583 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -62.267 flat angles C4'-P-C4' energy: -58.492 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -8.886 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1287.909967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.909967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.709967 (E_RNA) where: Base-Base interactions energy: -812.793 where: short stacking energy: -347.887 Base-Backbone interact. energy: -2.436 local terms energy: -357.481306 where: bonds (distance) C4'-P energy: -66.483 bonds (distance) P-C4' energy: -65.280 flat angles C4'-P-C4' energy: -70.203 flat angles P-C4'-P energy: -51.203 tors. eta vs tors. theta energy: -104.313 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1198.807642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.807642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.607642 (E_RNA) where: Base-Base interactions energy: -744.835 where: short stacking energy: -337.232 Base-Backbone interact. energy: -1.691 local terms energy: -373.080758 where: bonds (distance) C4'-P energy: -60.273 bonds (distance) P-C4' energy: -75.893 flat angles C4'-P-C4' energy: -76.067 flat angles P-C4'-P energy: -53.089 tors. eta vs tors. theta energy: -107.758 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1155.985761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.985761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.185761 (E_RNA) where: Base-Base interactions energy: -700.702 where: short stacking energy: -293.993 Base-Backbone interact. energy: 1.319 local terms energy: -346.802887 where: bonds (distance) C4'-P energy: -66.626 bonds (distance) P-C4' energy: -68.643 flat angles C4'-P-C4' energy: -73.262 flat angles P-C4'-P energy: -47.541 tors. eta vs tors. theta energy: -90.731 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1110.519888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.519888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.919888 (E_RNA) where: Base-Base interactions energy: -708.996 where: short stacking energy: -300.630 Base-Backbone interact. energy: -0.749 local terms energy: -307.174936 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -71.774 flat angles C4'-P-C4' energy: -63.526 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -87.070 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -957.356860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.356860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.756860 (E_RNA) where: Base-Base interactions energy: -560.316 where: short stacking energy: -261.851 Base-Backbone interact. energy: 0.513 local terms energy: -312.953951 where: bonds (distance) C4'-P energy: -63.318 bonds (distance) P-C4' energy: -61.442 flat angles C4'-P-C4' energy: -62.519 flat angles P-C4'-P energy: -50.993 tors. eta vs tors. theta energy: -74.681 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -927.221249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.221249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.821249 (E_RNA) where: Base-Base interactions energy: -492.034 where: short stacking energy: -229.143 Base-Backbone interact. energy: 3.055 local terms energy: -297.842552 where: bonds (distance) C4'-P energy: -63.006 bonds (distance) P-C4' energy: -66.292 flat angles C4'-P-C4' energy: -63.894 flat angles P-C4'-P energy: -50.310 tors. eta vs tors. theta energy: -54.340 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -794.657376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.657376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.257376 (E_RNA) where: Base-Base interactions energy: -444.462 where: short stacking energy: -189.866 Base-Backbone interact. energy: -1.429 local terms energy: -244.366550 where: bonds (distance) C4'-P energy: -64.372 bonds (distance) P-C4' energy: -64.781 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -799.152144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.152144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.352144 (E_RNA) where: Base-Base interactions energy: -450.979 where: short stacking energy: -197.662 Base-Backbone interact. energy: -1.033 local terms energy: -237.340192 where: bonds (distance) C4'-P energy: -50.231 bonds (distance) P-C4' energy: -61.807 flat angles C4'-P-C4' energy: -65.530 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -577.611301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.611301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.211301 (E_RNA) where: Base-Base interactions energy: -282.643 where: short stacking energy: -131.773 Base-Backbone interact. energy: -4.053 local terms energy: -204.515401 where: bonds (distance) C4'-P energy: -54.131 bonds (distance) P-C4' energy: -63.130 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -14.765 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -583.474947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.474947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.274947 (E_RNA) where: Base-Base interactions energy: -304.848 where: short stacking energy: -146.895 Base-Backbone interact. energy: -1.024 local terms energy: -198.403198 where: bonds (distance) C4'-P energy: -65.002 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -19.045 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1294.109506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.109506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.909506 (E_RNA) where: Base-Base interactions energy: -807.080 where: short stacking energy: -348.988 Base-Backbone interact. energy: 1.484 local terms energy: -373.314060 where: bonds (distance) C4'-P energy: -68.943 bonds (distance) P-C4' energy: -70.834 flat angles C4'-P-C4' energy: -74.549 flat angles P-C4'-P energy: -52.691 tors. eta vs tors. theta energy: -106.296 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1204.055080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.055080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.855080 (E_RNA) where: Base-Base interactions energy: -751.318 where: short stacking energy: -335.004 Base-Backbone interact. energy: 0.039 local terms energy: -373.576382 where: bonds (distance) C4'-P energy: -70.598 bonds (distance) P-C4' energy: -63.812 flat angles C4'-P-C4' energy: -77.042 flat angles P-C4'-P energy: -60.730 tors. eta vs tors. theta energy: -101.395 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1164.915364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.915364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.115364 (E_RNA) where: Base-Base interactions energy: -735.973 where: short stacking energy: -304.458 Base-Backbone interact. energy: 2.820 local terms energy: -321.962826 where: bonds (distance) C4'-P energy: -62.203 bonds (distance) P-C4' energy: -59.691 flat angles C4'-P-C4' energy: -69.758 flat angles P-C4'-P energy: -42.634 tors. eta vs tors. theta energy: -87.677 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1100.949714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.949714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.749714 (E_RNA) where: Base-Base interactions energy: -661.141 where: short stacking energy: -276.971 Base-Backbone interact. energy: -1.981 local terms energy: -340.628171 where: bonds (distance) C4'-P energy: -69.720 bonds (distance) P-C4' energy: -64.404 flat angles C4'-P-C4' energy: -73.591 flat angles P-C4'-P energy: -46.691 tors. eta vs tors. theta energy: -86.221 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -944.198171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.198171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.798171 (E_RNA) where: Base-Base interactions energy: -561.083 where: short stacking energy: -254.018 Base-Backbone interact. energy: 0.711 local terms energy: -297.426415 where: bonds (distance) C4'-P energy: -63.280 bonds (distance) P-C4' energy: -57.825 flat angles C4'-P-C4' energy: -58.894 flat angles P-C4'-P energy: -40.714 tors. eta vs tors. theta energy: -76.714 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -922.437305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.437305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.437305 (E_RNA) where: Base-Base interactions energy: -509.444 where: short stacking energy: -208.800 Base-Backbone interact. energy: -1.184 local terms energy: -276.809231 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -55.819 flat angles C4'-P-C4' energy: -60.435 flat angles P-C4'-P energy: -44.023 tors. eta vs tors. theta energy: -63.763 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -799.686110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.686110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.886110 (E_RNA) where: Base-Base interactions energy: -433.463 where: short stacking energy: -200.845 Base-Backbone interact. energy: 2.711 local terms energy: -259.133662 where: bonds (distance) C4'-P energy: -48.718 bonds (distance) P-C4' energy: -68.322 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -796.076934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.076934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.676934 (E_RNA) where: Base-Base interactions energy: -447.721 where: short stacking energy: -200.689 Base-Backbone interact. energy: 0.378 local terms energy: -244.333472 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -66.405 flat angles C4'-P-C4' energy: -62.302 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -569.918851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.918851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.718851 (E_RNA) where: Base-Base interactions energy: -275.591 where: short stacking energy: -133.212 Base-Backbone interact. energy: 1.726 local terms energy: -216.854297 where: bonds (distance) C4'-P energy: -56.288 bonds (distance) P-C4' energy: -58.866 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -9.587 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -594.440159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.440159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.840159 (E_RNA) where: Base-Base interactions energy: -305.142 where: short stacking energy: -144.349 Base-Backbone interact. energy: 0.936 local terms energy: -205.634038 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1348.100981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.100981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.700981 (E_RNA) where: Base-Base interactions energy: -835.133 where: short stacking energy: -353.166 Base-Backbone interact. energy: -1.982 local terms energy: -397.586240 where: bonds (distance) C4'-P energy: -70.517 bonds (distance) P-C4' energy: -70.486 flat angles C4'-P-C4' energy: -82.594 flat angles P-C4'-P energy: -65.018 tors. eta vs tors. theta energy: -108.971 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1170.249560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.249560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.449560 (E_RNA) where: Base-Base interactions energy: -745.068 where: short stacking energy: -315.046 Base-Backbone interact. energy: -0.722 local terms energy: -350.659275 where: bonds (distance) C4'-P energy: -70.017 bonds (distance) P-C4' energy: -65.562 flat angles C4'-P-C4' energy: -76.814 flat angles P-C4'-P energy: -48.408 tors. eta vs tors. theta energy: -89.858 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1191.099437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.099437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.499437 (E_RNA) where: Base-Base interactions energy: -729.895 where: short stacking energy: -305.621 Base-Backbone interact. energy: 0.610 local terms energy: -350.214595 where: bonds (distance) C4'-P energy: -66.208 bonds (distance) P-C4' energy: -58.311 flat angles C4'-P-C4' energy: -69.801 flat angles P-C4'-P energy: -58.255 tors. eta vs tors. theta energy: -97.640 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1107.991417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.991417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.791417 (E_RNA) where: Base-Base interactions energy: -684.186 where: short stacking energy: -273.432 Base-Backbone interact. energy: -0.733 local terms energy: -334.872992 where: bonds (distance) C4'-P energy: -73.205 bonds (distance) P-C4' energy: -58.170 flat angles C4'-P-C4' energy: -82.635 flat angles P-C4'-P energy: -46.572 tors. eta vs tors. theta energy: -74.291 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -992.041069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.041069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.641069 (E_RNA) where: Base-Base interactions energy: -592.884 where: short stacking energy: -273.112 Base-Backbone interact. energy: -0.894 local terms energy: -311.863251 where: bonds (distance) C4'-P energy: -58.877 bonds (distance) P-C4' energy: -60.614 flat angles C4'-P-C4' energy: -66.494 flat angles P-C4'-P energy: -41.510 tors. eta vs tors. theta energy: -84.368 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -940.556288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.556288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.556288 (E_RNA) where: Base-Base interactions energy: -532.207 where: short stacking energy: -248.515 Base-Backbone interact. energy: 2.014 local terms energy: -275.363931 where: bonds (distance) C4'-P energy: -54.605 bonds (distance) P-C4' energy: -67.825 flat angles C4'-P-C4' energy: -56.911 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -59.092 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -842.407284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.407284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.007284 (E_RNA) where: Base-Base interactions energy: -454.629 where: short stacking energy: -220.162 Base-Backbone interact. energy: -2.234 local terms energy: -272.144307 where: bonds (distance) C4'-P energy: -66.285 bonds (distance) P-C4' energy: -63.896 flat angles C4'-P-C4' energy: -57.806 flat angles P-C4'-P energy: -44.464 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -774.978292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.978292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.978292 (E_RNA) where: Base-Base interactions energy: -411.137 where: short stacking energy: -191.104 Base-Backbone interact. energy: -0.380 local terms energy: -255.461155 where: bonds (distance) C4'-P energy: -57.480 bonds (distance) P-C4' energy: -63.504 flat angles C4'-P-C4' energy: -63.074 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -661.593047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.593047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.993047 (E_RNA) where: Base-Base interactions energy: -327.140 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.419 local terms energy: -249.434281 where: bonds (distance) C4'-P energy: -55.586 bonds (distance) P-C4' energy: -66.614 flat angles C4'-P-C4' energy: -64.017 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -538.913053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.913053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.713053 (E_RNA) where: Base-Base interactions energy: -252.688 where: short stacking energy: -113.963 Base-Backbone interact. energy: -1.159 local terms energy: -205.865555 where: bonds (distance) C4'-P energy: -66.735 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -6.659 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1325.810599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.810599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.410599 (E_RNA) where: Base-Base interactions energy: -842.116 where: short stacking energy: -354.257 Base-Backbone interact. energy: -1.517 local terms energy: -368.777385 where: bonds (distance) C4'-P energy: -67.954 bonds (distance) P-C4' energy: -63.210 flat angles C4'-P-C4' energy: -81.009 flat angles P-C4'-P energy: -49.041 tors. eta vs tors. theta energy: -107.563 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1209.404694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.404694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.204694 (E_RNA) where: Base-Base interactions energy: -774.498 where: short stacking energy: -308.263 Base-Backbone interact. energy: 1.507 local terms energy: -330.213639 where: bonds (distance) C4'-P energy: -59.298 bonds (distance) P-C4' energy: -64.212 flat angles C4'-P-C4' energy: -74.891 flat angles P-C4'-P energy: -49.717 tors. eta vs tors. theta energy: -82.096 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1158.217300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.217300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.617300 (E_RNA) where: Base-Base interactions energy: -744.465 where: short stacking energy: -317.556 Base-Backbone interact. energy: -1.444 local terms energy: -336.709130 where: bonds (distance) C4'-P energy: -61.411 bonds (distance) P-C4' energy: -70.868 flat angles C4'-P-C4' energy: -73.676 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -92.928 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1089.415786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.415786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.415786 (E_RNA) where: Base-Base interactions energy: -674.217 where: short stacking energy: -292.892 Base-Backbone interact. energy: -0.987 local terms energy: -315.212399 where: bonds (distance) C4'-P energy: -65.035 bonds (distance) P-C4' energy: -60.199 flat angles C4'-P-C4' energy: -70.880 flat angles P-C4'-P energy: -45.873 tors. eta vs tors. theta energy: -73.225 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -989.340875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.340875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.940875 (E_RNA) where: Base-Base interactions energy: -596.355 where: short stacking energy: -270.270 Base-Backbone interact. energy: -0.452 local terms energy: -306.133290 where: bonds (distance) C4'-P energy: -55.972 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -69.875 flat angles P-C4'-P energy: -46.272 tors. eta vs tors. theta energy: -76.909 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -968.124862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.124862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.524862 (E_RNA) where: Base-Base interactions energy: -554.109 where: short stacking energy: -232.264 Base-Backbone interact. energy: -0.564 local terms energy: -274.851921 where: bonds (distance) C4'-P energy: -51.939 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -66.400 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -62.923 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -798.077244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.077244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.477244 (E_RNA) where: Base-Base interactions energy: -434.542 where: short stacking energy: -206.642 Base-Backbone interact. energy: -0.381 local terms energy: -251.554282 where: bonds (distance) C4'-P energy: -58.153 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -60.991 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -791.327532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.327532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.127532 (E_RNA) where: Base-Base interactions energy: -414.793 where: short stacking energy: -179.422 Base-Backbone interact. energy: -1.086 local terms energy: -269.248827 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -73.451 flat angles C4'-P-C4' energy: -68.248 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -641.625194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.625194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.625194 (E_RNA) where: Base-Base interactions energy: -337.380 where: short stacking energy: -157.448 Base-Backbone interact. energy: 1.025 local terms energy: -224.270657 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -71.663 flat angles C4'-P-C4' energy: -55.082 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -598.784065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.784065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.384065 (E_RNA) where: Base-Base interactions energy: -288.734 where: short stacking energy: -111.326 Base-Backbone interact. energy: 1.167 local terms energy: -206.817434 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -71.538 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -1.123 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1301.689046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.689046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.089046 (E_RNA) where: Base-Base interactions energy: -812.155 where: short stacking energy: -349.366 Base-Backbone interact. energy: -2.107 local terms energy: -375.826775 where: bonds (distance) C4'-P energy: -69.288 bonds (distance) P-C4' energy: -66.686 flat angles C4'-P-C4' energy: -77.553 flat angles P-C4'-P energy: -58.577 tors. eta vs tors. theta energy: -103.723 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1216.683756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.683756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.883756 (E_RNA) where: Base-Base interactions energy: -777.886 where: short stacking energy: -306.883 Base-Backbone interact. energy: -0.993 local terms energy: -328.004501 where: bonds (distance) C4'-P energy: -64.981 bonds (distance) P-C4' energy: -63.226 flat angles C4'-P-C4' energy: -67.715 flat angles P-C4'-P energy: -45.963 tors. eta vs tors. theta energy: -86.119 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1133.635315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.635315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.235315 (E_RNA) where: Base-Base interactions energy: -725.412 where: short stacking energy: -317.960 Base-Backbone interact. energy: -0.908 local terms energy: -329.915092 where: bonds (distance) C4'-P energy: -56.015 bonds (distance) P-C4' energy: -54.287 flat angles C4'-P-C4' energy: -73.081 flat angles P-C4'-P energy: -47.532 tors. eta vs tors. theta energy: -99.000 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1086.190745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.190745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.790745 (E_RNA) where: Base-Base interactions energy: -652.896 where: short stacking energy: -306.415 Base-Backbone interact. energy: -0.661 local terms energy: -337.234063 where: bonds (distance) C4'-P energy: -64.467 bonds (distance) P-C4' energy: -64.297 flat angles C4'-P-C4' energy: -69.520 flat angles P-C4'-P energy: -46.110 tors. eta vs tors. theta energy: -92.840 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1040.276356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.276356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.276356 (E_RNA) where: Base-Base interactions energy: -604.606 where: short stacking energy: -246.319 Base-Backbone interact. energy: -1.202 local terms energy: -290.467700 where: bonds (distance) C4'-P energy: -59.254 bonds (distance) P-C4' energy: -64.950 flat angles C4'-P-C4' energy: -61.126 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -64.607 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -939.806563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.806563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.206563 (E_RNA) where: Base-Base interactions energy: -547.666 where: short stacking energy: -244.379 Base-Backbone interact. energy: 0.836 local terms energy: -308.376361 where: bonds (distance) C4'-P energy: -62.541 bonds (distance) P-C4' energy: -55.296 flat angles C4'-P-C4' energy: -74.988 flat angles P-C4'-P energy: -50.344 tors. eta vs tors. theta energy: -65.208 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -823.971545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.971545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.571545 (E_RNA) where: Base-Base interactions energy: -438.508 where: short stacking energy: -219.083 Base-Backbone interact. energy: 0.044 local terms energy: -272.108032 where: bonds (distance) C4'-P energy: -64.199 bonds (distance) P-C4' energy: -61.398 flat angles C4'-P-C4' energy: -62.694 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -789.976924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.976924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.176924 (E_RNA) where: Base-Base interactions energy: -424.601 where: short stacking energy: -193.618 Base-Backbone interact. energy: -1.724 local terms energy: -253.851941 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -71.818 flat angles C4'-P-C4' energy: -60.783 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -672.018811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.018811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.018811 (E_RNA) where: Base-Base interactions energy: -351.731 where: short stacking energy: -161.358 Base-Backbone interact. energy: -2.318 local terms energy: -218.969964 where: bonds (distance) C4'-P energy: -65.670 bonds (distance) P-C4' energy: -54.284 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -16.994 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -613.125363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.125363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.325363 (E_RNA) where: Base-Base interactions energy: -307.743 where: short stacking energy: -143.562 Base-Backbone interact. energy: -1.587 local terms energy: -229.995612 where: bonds (distance) C4'-P energy: -63.574 bonds (distance) P-C4' energy: -63.164 flat angles C4'-P-C4' energy: -58.437 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -13.760 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1311.498250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.498250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.298250 (E_RNA) where: Base-Base interactions energy: -824.701 where: short stacking energy: -357.402 Base-Backbone interact. energy: 0.526 local terms energy: -372.122764 where: bonds (distance) C4'-P energy: -65.430 bonds (distance) P-C4' energy: -65.077 flat angles C4'-P-C4' energy: -84.362 flat angles P-C4'-P energy: -52.960 tors. eta vs tors. theta energy: -104.295 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1222.509968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.509968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.309968 (E_RNA) where: Base-Base interactions energy: -780.321 where: short stacking energy: -308.264 Base-Backbone interact. energy: -1.387 local terms energy: -334.601440 where: bonds (distance) C4'-P energy: -60.757 bonds (distance) P-C4' energy: -63.624 flat angles C4'-P-C4' energy: -66.547 flat angles P-C4'-P energy: -60.625 tors. eta vs tors. theta energy: -83.049 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1175.586289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.586289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.186289 (E_RNA) where: Base-Base interactions energy: -751.377 where: short stacking energy: -322.734 Base-Backbone interact. energy: 1.806 local terms energy: -348.616104 where: bonds (distance) C4'-P energy: -56.631 bonds (distance) P-C4' energy: -70.129 flat angles C4'-P-C4' energy: -78.349 flat angles P-C4'-P energy: -51.779 tors. eta vs tors. theta energy: -91.727 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1100.246628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.246628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.446628 (E_RNA) where: Base-Base interactions energy: -687.052 where: short stacking energy: -297.239 Base-Backbone interact. energy: -1.546 local terms energy: -319.848369 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -76.785 flat angles C4'-P-C4' energy: -67.161 flat angles P-C4'-P energy: -46.064 tors. eta vs tors. theta energy: -80.845 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1003.996952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.996952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.796952 (E_RNA) where: Base-Base interactions energy: -578.907 where: short stacking energy: -244.566 Base-Backbone interact. energy: 0.350 local terms energy: -283.240612 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -64.681 flat angles C4'-P-C4' energy: -68.593 flat angles P-C4'-P energy: -41.377 tors. eta vs tors. theta energy: -55.773 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -961.522988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.522988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.722988 (E_RNA) where: Base-Base interactions energy: -564.783 where: short stacking energy: -271.177 Base-Backbone interact. energy: -1.151 local terms energy: -312.789057 where: bonds (distance) C4'-P energy: -65.737 bonds (distance) P-C4' energy: -65.067 flat angles C4'-P-C4' energy: -67.461 flat angles P-C4'-P energy: -43.933 tors. eta vs tors. theta energy: -70.591 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -866.050862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.050862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.650862 (E_RNA) where: Base-Base interactions energy: -471.217 where: short stacking energy: -200.751 Base-Backbone interact. energy: -2.722 local terms energy: -278.711981 where: bonds (distance) C4'-P energy: -56.936 bonds (distance) P-C4' energy: -63.471 flat angles C4'-P-C4' energy: -67.515 flat angles P-C4'-P energy: -42.891 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -804.268449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.268449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.868449 (E_RNA) where: Base-Base interactions energy: -428.700 where: short stacking energy: -198.007 Base-Backbone interact. energy: 1.118 local terms energy: -263.286137 where: bonds (distance) C4'-P energy: -62.155 bonds (distance) P-C4' energy: -60.395 flat angles C4'-P-C4' energy: -54.016 flat angles P-C4'-P energy: -43.895 tors. eta vs tors. theta energy: -42.825 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -608.129408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.129408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.729408 (E_RNA) where: Base-Base interactions energy: -290.193 where: short stacking energy: -120.681 Base-Backbone interact. energy: -2.186 local terms energy: -220.350127 where: bonds (distance) C4'-P energy: -57.710 bonds (distance) P-C4' energy: -61.550 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -44.944 tors. eta vs tors. theta energy: -8.625 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -587.905017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.905017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.105017 (E_RNA) where: Base-Base interactions energy: -310.414 where: short stacking energy: -155.493 Base-Backbone interact. energy: 0.226 local terms energy: -194.916876 where: bonds (distance) C4'-P energy: -55.854 bonds (distance) P-C4' energy: -67.035 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -20.413 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1322.163539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.163539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.963539 (E_RNA) where: Base-Base interactions energy: -847.603 where: short stacking energy: -355.957 Base-Backbone interact. energy: -1.170 local terms energy: -358.190512 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -73.134 flat angles C4'-P-C4' energy: -79.632 flat angles P-C4'-P energy: -53.112 tors. eta vs tors. theta energy: -104.996 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1226.510543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.510543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.310543 (E_RNA) where: Base-Base interactions energy: -767.732 where: short stacking energy: -308.941 Base-Backbone interact. energy: -1.807 local terms energy: -341.771535 where: bonds (distance) C4'-P energy: -62.443 bonds (distance) P-C4' energy: -67.284 flat angles C4'-P-C4' energy: -69.130 flat angles P-C4'-P energy: -52.999 tors. eta vs tors. theta energy: -89.915 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1190.292674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.292674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.892674 (E_RNA) where: Base-Base interactions energy: -760.264 where: short stacking energy: -316.565 Base-Backbone interact. energy: -0.840 local terms energy: -351.788758 where: bonds (distance) C4'-P energy: -66.197 bonds (distance) P-C4' energy: -70.112 flat angles C4'-P-C4' energy: -72.019 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -101.306 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1146.508321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.508321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.508321 (E_RNA) where: Base-Base interactions energy: -725.505 where: short stacking energy: -311.715 Base-Backbone interact. energy: -0.985 local terms energy: -330.018140 where: bonds (distance) C4'-P energy: -62.851 bonds (distance) P-C4' energy: -62.020 flat angles C4'-P-C4' energy: -74.730 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -91.021 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1003.955890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.955890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.555890 (E_RNA) where: Base-Base interactions energy: -570.709 where: short stacking energy: -229.538 Base-Backbone interact. energy: -0.255 local terms energy: -292.591865 where: bonds (distance) C4'-P energy: -54.909 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -78.794 flat angles P-C4'-P energy: -40.843 tors. eta vs tors. theta energy: -62.410 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -903.244079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.244079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.644079 (E_RNA) where: Base-Base interactions energy: -532.869 where: short stacking energy: -251.150 Base-Backbone interact. energy: -0.971 local terms energy: -284.804000 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -58.458 flat angles C4'-P-C4' energy: -68.646 flat angles P-C4'-P energy: -41.492 tors. eta vs tors. theta energy: -69.156 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -827.043430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.043430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.443430 (E_RNA) where: Base-Base interactions energy: -432.155 where: short stacking energy: -207.804 Base-Backbone interact. energy: -0.611 local terms energy: -282.678103 where: bonds (distance) C4'-P energy: -57.148 bonds (distance) P-C4' energy: -72.143 flat angles C4'-P-C4' energy: -58.864 flat angles P-C4'-P energy: -45.662 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -836.593384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.593384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.993384 (E_RNA) where: Base-Base interactions energy: -475.515 where: short stacking energy: -215.331 Base-Backbone interact. energy: -1.242 local terms energy: -248.236478 where: bonds (distance) C4'-P energy: -62.924 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -54.718 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -677.969310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.969310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.569310 (E_RNA) where: Base-Base interactions energy: -339.697 where: short stacking energy: -147.101 Base-Backbone interact. energy: 0.627 local terms energy: -234.499520 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -60.814 flat angles C4'-P-C4' energy: -58.406 flat angles P-C4'-P energy: -43.705 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -577.283987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.283987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.883987 (E_RNA) where: Base-Base interactions energy: -273.641 where: short stacking energy: -119.736 Base-Backbone interact. energy: 0.961 local terms energy: -218.204391 where: bonds (distance) C4'-P energy: -59.371 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -60.673 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1298.701685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.701685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.501685 (E_RNA) where: Base-Base interactions energy: -841.024 where: short stacking energy: -333.091 Base-Backbone interact. energy: -0.027 local terms energy: -342.450361 where: bonds (distance) C4'-P energy: -59.750 bonds (distance) P-C4' energy: -65.920 flat angles C4'-P-C4' energy: -74.521 flat angles P-C4'-P energy: -48.224 tors. eta vs tors. theta energy: -94.035 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1237.443267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.443267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.843267 (E_RNA) where: Base-Base interactions energy: -778.395 where: short stacking energy: -328.217 Base-Backbone interact. energy: -1.039 local terms energy: -346.409425 where: bonds (distance) C4'-P energy: -65.790 bonds (distance) P-C4' energy: -71.562 flat angles C4'-P-C4' energy: -76.451 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -94.854 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1147.791928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.791928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.791928 (E_RNA) where: Base-Base interactions energy: -727.967 where: short stacking energy: -313.482 Base-Backbone interact. energy: -1.641 local terms energy: -337.183469 where: bonds (distance) C4'-P energy: -68.844 bonds (distance) P-C4' energy: -65.484 flat angles C4'-P-C4' energy: -67.001 flat angles P-C4'-P energy: -44.648 tors. eta vs tors. theta energy: -91.207 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1104.691877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.691877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.091877 (E_RNA) where: Base-Base interactions energy: -684.945 where: short stacking energy: -291.722 Base-Backbone interact. energy: -0.872 local terms energy: -325.274935 where: bonds (distance) C4'-P energy: -65.140 bonds (distance) P-C4' energy: -61.470 flat angles C4'-P-C4' energy: -72.871 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -86.699 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1023.989272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.989272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.789272 (E_RNA) where: Base-Base interactions energy: -605.104 where: short stacking energy: -244.883 Base-Backbone interact. energy: 0.107 local terms energy: -276.793032 where: bonds (distance) C4'-P energy: -56.648 bonds (distance) P-C4' energy: -55.212 flat angles C4'-P-C4' energy: -68.098 flat angles P-C4'-P energy: -42.052 tors. eta vs tors. theta energy: -54.783 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -927.180030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.180030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.380030 (E_RNA) where: Base-Base interactions energy: -545.932 where: short stacking energy: -248.371 Base-Backbone interact. energy: 3.133 local terms energy: -301.581315 where: bonds (distance) C4'-P energy: -60.569 bonds (distance) P-C4' energy: -73.515 flat angles C4'-P-C4' energy: -62.679 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -64.105 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -841.686016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.686016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.486016 (E_RNA) where: Base-Base interactions energy: -466.210 where: short stacking energy: -211.196 Base-Backbone interact. energy: 2.065 local terms energy: -262.341317 where: bonds (distance) C4'-P energy: -56.837 bonds (distance) P-C4' energy: -56.279 flat angles C4'-P-C4' energy: -64.474 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -827.794974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.794974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.394974 (E_RNA) where: Base-Base interactions energy: -443.468 where: short stacking energy: -184.717 Base-Backbone interact. energy: -1.706 local terms energy: -269.220497 where: bonds (distance) C4'-P energy: -63.268 bonds (distance) P-C4' energy: -55.760 flat angles C4'-P-C4' energy: -63.802 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -682.625211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.625211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.425211 (E_RNA) where: Base-Base interactions energy: -342.963 where: short stacking energy: -150.449 Base-Backbone interact. energy: -2.369 local terms energy: -222.092540 where: bonds (distance) C4'-P energy: -55.538 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -67.340 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -19.111 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -676.304147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.304147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.504147 (E_RNA) where: Base-Base interactions energy: -341.875 where: short stacking energy: -147.329 Base-Backbone interact. energy: 2.680 local terms energy: -227.308420 where: bonds (distance) C4'-P energy: -56.928 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -63.102 flat angles P-C4'-P energy: -40.916 tors. eta vs tors. theta energy: -11.494 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1306.211466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.211466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.811466 (E_RNA) where: Base-Base interactions energy: -820.622 where: short stacking energy: -338.549 Base-Backbone interact. energy: -1.832 local terms energy: -370.357381 where: bonds (distance) C4'-P energy: -57.933 bonds (distance) P-C4' energy: -73.136 flat angles C4'-P-C4' energy: -74.008 flat angles P-C4'-P energy: -59.016 tors. eta vs tors. theta energy: -106.263 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1245.777817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.777817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.177817 (E_RNA) where: Base-Base interactions energy: -810.053 where: short stacking energy: -328.149 Base-Backbone interact. energy: -0.711 local terms energy: -323.414367 where: bonds (distance) C4'-P energy: -65.155 bonds (distance) P-C4' energy: -62.737 flat angles C4'-P-C4' energy: -71.823 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -85.962 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1161.101979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.101979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.701979 (E_RNA) where: Base-Base interactions energy: -723.797 where: short stacking energy: -308.253 Base-Backbone interact. energy: 0.892 local terms energy: -351.796327 where: bonds (distance) C4'-P energy: -68.620 bonds (distance) P-C4' energy: -64.944 flat angles C4'-P-C4' energy: -79.520 flat angles P-C4'-P energy: -50.124 tors. eta vs tors. theta energy: -88.589 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1107.656238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.656238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.456238 (E_RNA) where: Base-Base interactions energy: -712.879 where: short stacking energy: -313.146 Base-Backbone interact. energy: -1.487 local terms energy: -314.090612 where: bonds (distance) C4'-P energy: -59.820 bonds (distance) P-C4' energy: -66.111 flat angles C4'-P-C4' energy: -63.322 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -91.824 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1042.190369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.190369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.790369 (E_RNA) where: Base-Base interactions energy: -618.716 where: short stacking energy: -263.214 Base-Backbone interact. energy: -0.316 local terms energy: -282.757743 where: bonds (distance) C4'-P energy: -54.497 bonds (distance) P-C4' energy: -67.813 flat angles C4'-P-C4' energy: -63.123 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -67.421 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -944.792136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.792136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.192136 (E_RNA) where: Base-Base interactions energy: -565.092 where: short stacking energy: -245.696 Base-Backbone interact. energy: -1.502 local terms energy: -293.598289 where: bonds (distance) C4'-P energy: -63.522 bonds (distance) P-C4' energy: -61.191 flat angles C4'-P-C4' energy: -60.829 flat angles P-C4'-P energy: -43.483 tors. eta vs tors. theta energy: -64.573 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -848.118262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.118262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.118262 (E_RNA) where: Base-Base interactions energy: -465.376 where: short stacking energy: -207.914 Base-Backbone interact. energy: -1.906 local terms energy: -272.836688 where: bonds (distance) C4'-P energy: -60.898 bonds (distance) P-C4' energy: -61.086 flat angles C4'-P-C4' energy: -55.436 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -53.728 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -808.883953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.883953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.083953 (E_RNA) where: Base-Base interactions energy: -420.186 where: short stacking energy: -188.070 Base-Backbone interact. energy: -0.916 local terms energy: -277.982433 where: bonds (distance) C4'-P energy: -66.649 bonds (distance) P-C4' energy: -63.856 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -47.984 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -733.417583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.417583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.217583 (E_RNA) where: Base-Base interactions energy: -391.905 where: short stacking energy: -183.158 Base-Backbone interact. energy: -0.787 local terms energy: -234.525275 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -62.791 flat angles C4'-P-C4' energy: -58.363 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -29.398 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -660.167910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.167910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.967910 (E_RNA) where: Base-Base interactions energy: -336.295 where: short stacking energy: -150.629 Base-Backbone interact. energy: 1.176 local terms energy: -218.848683 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -54.863 flat angles C4'-P-C4' energy: -59.050 flat angles P-C4'-P energy: -41.809 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1310.572238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.572238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.772238 (E_RNA) where: Base-Base interactions energy: -821.432 where: short stacking energy: -358.552 Base-Backbone interact. energy: -0.383 local terms energy: -378.956830 where: bonds (distance) C4'-P energy: -69.180 bonds (distance) P-C4' energy: -67.377 flat angles C4'-P-C4' energy: -77.736 flat angles P-C4'-P energy: -56.901 tors. eta vs tors. theta energy: -107.763 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1272.685427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.685427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.485427 (E_RNA) where: Base-Base interactions energy: -809.904 where: short stacking energy: -316.672 Base-Backbone interact. energy: -0.360 local terms energy: -347.221273 where: bonds (distance) C4'-P energy: -72.694 bonds (distance) P-C4' energy: -71.366 flat angles C4'-P-C4' energy: -74.709 flat angles P-C4'-P energy: -38.593 tors. eta vs tors. theta energy: -89.859 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1148.996974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.996974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.996974 (E_RNA) where: Base-Base interactions energy: -723.879 where: short stacking energy: -283.817 Base-Backbone interact. energy: -1.161 local terms energy: -324.956605 where: bonds (distance) C4'-P energy: -69.650 bonds (distance) P-C4' energy: -66.532 flat angles C4'-P-C4' energy: -63.016 flat angles P-C4'-P energy: -44.312 tors. eta vs tors. theta energy: -81.446 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1108.266024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.266024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.466024 (E_RNA) where: Base-Base interactions energy: -705.586 where: short stacking energy: -294.425 Base-Backbone interact. energy: -0.540 local terms energy: -328.339750 where: bonds (distance) C4'-P energy: -71.275 bonds (distance) P-C4' energy: -59.318 flat angles C4'-P-C4' energy: -64.348 flat angles P-C4'-P energy: -47.587 tors. eta vs tors. theta energy: -85.812 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1019.976932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.976932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.776932 (E_RNA) where: Base-Base interactions energy: -592.284 where: short stacking energy: -236.418 Base-Backbone interact. energy: 2.058 local terms energy: -287.550750 where: bonds (distance) C4'-P energy: -65.137 bonds (distance) P-C4' energy: -69.501 flat angles C4'-P-C4' energy: -66.048 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -914.152139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.152139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.552139 (E_RNA) where: Base-Base interactions energy: -547.269 where: short stacking energy: -238.472 Base-Backbone interact. energy: -0.590 local terms energy: -281.693130 where: bonds (distance) C4'-P energy: -61.254 bonds (distance) P-C4' energy: -63.241 flat angles C4'-P-C4' energy: -53.519 flat angles P-C4'-P energy: -42.646 tors. eta vs tors. theta energy: -61.032 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -825.968606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.968606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.968606 (E_RNA) where: Base-Base interactions energy: -447.794 where: short stacking energy: -214.013 Base-Backbone interact. energy: 1.678 local terms energy: -271.852554 where: bonds (distance) C4'-P energy: -57.418 bonds (distance) P-C4' energy: -62.039 flat angles C4'-P-C4' energy: -62.778 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -52.943 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -805.285790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.285790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.285790 (E_RNA) where: Base-Base interactions energy: -445.186 where: short stacking energy: -216.583 Base-Backbone interact. energy: 4.067 local terms energy: -256.167218 where: bonds (distance) C4'-P energy: -51.478 bonds (distance) P-C4' energy: -55.831 flat angles C4'-P-C4' energy: -61.629 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -52.620 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -736.018672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.018672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.018672 (E_RNA) where: Base-Base interactions energy: -400.655 where: short stacking energy: -184.455 Base-Backbone interact. energy: 2.366 local terms energy: -229.729925 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -59.270 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -658.209994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.209994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.009994 (E_RNA) where: Base-Base interactions energy: -327.131 where: short stacking energy: -142.105 Base-Backbone interact. energy: -1.147 local terms energy: -214.732249 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -65.583 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -14.323 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1324.177744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.177744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.977744 (E_RNA) where: Base-Base interactions energy: -817.872 where: short stacking energy: -355.275 Base-Backbone interact. energy: -1.025 local terms energy: -390.081338 where: bonds (distance) C4'-P energy: -71.985 bonds (distance) P-C4' energy: -78.836 flat angles C4'-P-C4' energy: -71.601 flat angles P-C4'-P energy: -60.920 tors. eta vs tors. theta energy: -106.740 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1257.683514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.683514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.483514 (E_RNA) where: Base-Base interactions energy: -792.066 where: short stacking energy: -330.779 Base-Backbone interact. energy: -0.837 local terms energy: -349.580910 where: bonds (distance) C4'-P energy: -61.998 bonds (distance) P-C4' energy: -60.762 flat angles C4'-P-C4' energy: -77.699 flat angles P-C4'-P energy: -55.306 tors. eta vs tors. theta energy: -93.816 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1158.138972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.138972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.938972 (E_RNA) where: Base-Base interactions energy: -723.542 where: short stacking energy: -315.415 Base-Backbone interact. energy: -0.661 local terms energy: -354.735957 where: bonds (distance) C4'-P energy: -65.710 bonds (distance) P-C4' energy: -65.998 flat angles C4'-P-C4' energy: -75.475 flat angles P-C4'-P energy: -51.743 tors. eta vs tors. theta energy: -95.810 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1122.669345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.669345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.269345 (E_RNA) where: Base-Base interactions energy: -682.315 where: short stacking energy: -293.169 Base-Backbone interact. energy: -1.710 local terms energy: -343.244479 where: bonds (distance) C4'-P energy: -67.815 bonds (distance) P-C4' energy: -68.749 flat angles C4'-P-C4' energy: -69.473 flat angles P-C4'-P energy: -51.769 tors. eta vs tors. theta energy: -85.438 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1099.385617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.385617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.985617 (E_RNA) where: Base-Base interactions energy: -636.697 where: short stacking energy: -259.048 Base-Backbone interact. energy: -0.918 local terms energy: -321.370652 where: bonds (distance) C4'-P energy: -55.423 bonds (distance) P-C4' energy: -72.802 flat angles C4'-P-C4' energy: -78.805 flat angles P-C4'-P energy: -44.437 tors. eta vs tors. theta energy: -69.904 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -953.853410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.853410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.453410 (E_RNA) where: Base-Base interactions energy: -570.619 where: short stacking energy: -263.827 Base-Backbone interact. energy: -0.446 local terms energy: -296.389230 where: bonds (distance) C4'-P energy: -62.997 bonds (distance) P-C4' energy: -60.179 flat angles C4'-P-C4' energy: -57.165 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -77.165 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -827.648056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.648056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.248056 (E_RNA) where: Base-Base interactions energy: -453.760 where: short stacking energy: -222.207 Base-Backbone interact. energy: -0.899 local terms energy: -259.589173 where: bonds (distance) C4'-P energy: -60.144 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -62.942 flat angles P-C4'-P energy: -44.539 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -797.591232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.591232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.191232 (E_RNA) where: Base-Base interactions energy: -431.972 where: short stacking energy: -208.506 Base-Backbone interact. energy: -0.047 local terms energy: -252.172247 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -61.320 flat angles C4'-P-C4' energy: -60.891 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -712.230737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.230737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.830737 (E_RNA) where: Base-Base interactions energy: -375.203 where: short stacking energy: -152.976 Base-Backbone interact. energy: -3.334 local terms energy: -220.293733 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -67.297 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -21.092 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -661.598075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.598075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.398075 (E_RNA) where: Base-Base interactions energy: -343.138 where: short stacking energy: -136.266 Base-Backbone interact. energy: 0.188 local terms energy: -203.448347 where: bonds (distance) C4'-P energy: -62.353 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -19.833 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1326.294864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.294864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.894864 (E_RNA) where: Base-Base interactions energy: -838.455 where: short stacking energy: -353.859 Base-Backbone interact. energy: -2.088 local terms energy: -372.351086 where: bonds (distance) C4'-P energy: -70.076 bonds (distance) P-C4' energy: -63.689 flat angles C4'-P-C4' energy: -81.637 flat angles P-C4'-P energy: -55.367 tors. eta vs tors. theta energy: -101.582 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1253.408428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.408428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.008428 (E_RNA) where: Base-Base interactions energy: -810.561 where: short stacking energy: -322.897 Base-Backbone interact. energy: 1.073 local terms energy: -330.520034 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -71.856 flat angles C4'-P-C4' energy: -82.544 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -88.511 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1151.223910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.223910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.823910 (E_RNA) where: Base-Base interactions energy: -725.209 where: short stacking energy: -321.418 Base-Backbone interact. energy: 0.780 local terms energy: -349.394141 where: bonds (distance) C4'-P energy: -71.982 bonds (distance) P-C4' energy: -58.102 flat angles C4'-P-C4' energy: -75.824 flat angles P-C4'-P energy: -47.367 tors. eta vs tors. theta energy: -96.119 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1078.701686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.701686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.701686 (E_RNA) where: Base-Base interactions energy: -698.158 where: short stacking energy: -290.411 Base-Backbone interact. energy: 2.769 local terms energy: -284.312574 where: bonds (distance) C4'-P energy: -61.592 bonds (distance) P-C4' energy: -56.313 flat angles C4'-P-C4' energy: -60.633 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -69.991 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1032.009794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.009794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.009794 (E_RNA) where: Base-Base interactions energy: -586.280 where: short stacking energy: -249.942 Base-Backbone interact. energy: -1.855 local terms energy: -299.875527 where: bonds (distance) C4'-P energy: -60.621 bonds (distance) P-C4' energy: -68.717 flat angles C4'-P-C4' energy: -67.583 flat angles P-C4'-P energy: -42.928 tors. eta vs tors. theta energy: -60.027 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -900.296067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.296067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.896067 (E_RNA) where: Base-Base interactions energy: -537.788 where: short stacking energy: -220.223 Base-Backbone interact. energy: -1.682 local terms energy: -274.425809 where: bonds (distance) C4'-P energy: -55.302 bonds (distance) P-C4' energy: -65.873 flat angles C4'-P-C4' energy: -62.411 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -802.414362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.414362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.214362 (E_RNA) where: Base-Base interactions energy: -418.165 where: short stacking energy: -212.739 Base-Backbone interact. energy: -1.051 local terms energy: -276.998764 where: bonds (distance) C4'-P energy: -54.759 bonds (distance) P-C4' energy: -58.922 flat angles C4'-P-C4' energy: -68.293 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -58.520 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -758.369410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.369410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.769410 (E_RNA) where: Base-Base interactions energy: -387.197 where: short stacking energy: -179.314 Base-Backbone interact. energy: 0.707 local terms energy: -260.279105 where: bonds (distance) C4'-P energy: -57.651 bonds (distance) P-C4' energy: -64.480 flat angles C4'-P-C4' energy: -61.690 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -782.697161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.697161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.297161 (E_RNA) where: Base-Base interactions energy: -425.373 where: short stacking energy: -169.336 Base-Backbone interact. energy: -2.177 local terms energy: -241.746930 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -64.479 flat angles C4'-P-C4' energy: -59.217 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -690.544882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.544882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.944882 (E_RNA) where: Base-Base interactions energy: -370.058 where: short stacking energy: -169.865 Base-Backbone interact. energy: 0.980 local terms energy: -209.866758 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -58.081 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1336.868658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.868658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.468658 (E_RNA) where: Base-Base interactions energy: -829.682 where: short stacking energy: -337.004 Base-Backbone interact. energy: -0.895 local terms energy: -392.891063 where: bonds (distance) C4'-P energy: -75.632 bonds (distance) P-C4' energy: -67.407 flat angles C4'-P-C4' energy: -84.559 flat angles P-C4'-P energy: -52.305 tors. eta vs tors. theta energy: -112.988 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1245.336340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.336340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.736340 (E_RNA) where: Base-Base interactions energy: -781.343 where: short stacking energy: -313.565 Base-Backbone interact. energy: 0.903 local terms energy: -353.296852 where: bonds (distance) C4'-P energy: -66.434 bonds (distance) P-C4' energy: -72.962 flat angles C4'-P-C4' energy: -75.468 flat angles P-C4'-P energy: -50.219 tors. eta vs tors. theta energy: -88.215 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1148.633872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.633872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.233872 (E_RNA) where: Base-Base interactions energy: -728.278 where: short stacking energy: -312.768 Base-Backbone interact. energy: -0.313 local terms energy: -342.643621 where: bonds (distance) C4'-P energy: -71.035 bonds (distance) P-C4' energy: -71.045 flat angles C4'-P-C4' energy: -73.052 flat angles P-C4'-P energy: -46.517 tors. eta vs tors. theta energy: -80.994 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1089.268802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.268802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.868802 (E_RNA) where: Base-Base interactions energy: -663.196 where: short stacking energy: -275.602 Base-Backbone interact. energy: -0.616 local terms energy: -330.056564 where: bonds (distance) C4'-P energy: -62.519 bonds (distance) P-C4' energy: -78.820 flat angles C4'-P-C4' energy: -63.922 flat angles P-C4'-P energy: -46.093 tors. eta vs tors. theta energy: -78.703 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1015.452881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.452881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.052881 (E_RNA) where: Base-Base interactions energy: -573.169 where: short stacking energy: -251.466 Base-Backbone interact. energy: -1.055 local terms energy: -309.829281 where: bonds (distance) C4'-P energy: -63.100 bonds (distance) P-C4' energy: -68.878 flat angles C4'-P-C4' energy: -65.454 flat angles P-C4'-P energy: -42.570 tors. eta vs tors. theta energy: -69.828 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -950.754882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.754882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.354882 (E_RNA) where: Base-Base interactions energy: -566.968 where: short stacking energy: -247.584 Base-Backbone interact. energy: -0.814 local terms energy: -296.573294 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -66.355 flat angles C4'-P-C4' energy: -68.339 flat angles P-C4'-P energy: -47.571 tors. eta vs tors. theta energy: -63.270 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -819.418924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.418924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.218924 (E_RNA) where: Base-Base interactions energy: -446.740 where: short stacking energy: -217.905 Base-Backbone interact. energy: 0.068 local terms energy: -257.547470 where: bonds (distance) C4'-P energy: -68.400 bonds (distance) P-C4' energy: -60.616 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -53.432 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -789.805347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.805347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.205347 (E_RNA) where: Base-Base interactions energy: -422.670 where: short stacking energy: -201.116 Base-Backbone interact. energy: -0.395 local terms energy: -255.140113 where: bonds (distance) C4'-P energy: -56.065 bonds (distance) P-C4' energy: -59.294 flat angles C4'-P-C4' energy: -65.121 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -753.922813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.922813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.922813 (E_RNA) where: Base-Base interactions energy: -422.480 where: short stacking energy: -186.857 Base-Backbone interact. energy: -0.472 local terms energy: -222.971034 where: bonds (distance) C4'-P energy: -52.946 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -67.336 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -674.808088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.808088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.408088 (E_RNA) where: Base-Base interactions energy: -344.286 where: short stacking energy: -149.217 Base-Backbone interact. energy: 0.769 local terms energy: -217.891792 where: bonds (distance) C4'-P energy: -52.065 bonds (distance) P-C4' energy: -59.902 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -17.783 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1335.704502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.704502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.304502 (E_RNA) where: Base-Base interactions energy: -845.699 where: short stacking energy: -353.372 Base-Backbone interact. energy: -2.308 local terms energy: -374.297302 where: bonds (distance) C4'-P energy: -64.105 bonds (distance) P-C4' energy: -72.899 flat angles C4'-P-C4' energy: -79.216 flat angles P-C4'-P energy: -57.251 tors. eta vs tors. theta energy: -100.827 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1239.587944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.587944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.387944 (E_RNA) where: Base-Base interactions energy: -775.900 where: short stacking energy: -313.111 Base-Backbone interact. energy: -1.132 local terms energy: -347.355737 where: bonds (distance) C4'-P energy: -59.251 bonds (distance) P-C4' energy: -73.315 flat angles C4'-P-C4' energy: -76.731 flat angles P-C4'-P energy: -48.312 tors. eta vs tors. theta energy: -89.747 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1156.130145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.130145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.930145 (E_RNA) where: Base-Base interactions energy: -740.037 where: short stacking energy: -316.844 Base-Backbone interact. energy: -1.087 local terms energy: -335.806358 where: bonds (distance) C4'-P energy: -66.022 bonds (distance) P-C4' energy: -55.508 flat angles C4'-P-C4' energy: -74.131 flat angles P-C4'-P energy: -45.983 tors. eta vs tors. theta energy: -94.162 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1099.843663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.843663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.843663 (E_RNA) where: Base-Base interactions energy: -666.653 where: short stacking energy: -277.309 Base-Backbone interact. energy: 0.537 local terms energy: -334.726888 where: bonds (distance) C4'-P energy: -59.166 bonds (distance) P-C4' energy: -70.039 flat angles C4'-P-C4' energy: -76.342 flat angles P-C4'-P energy: -47.656 tors. eta vs tors. theta energy: -81.522 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1028.702325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.702325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.702325 (E_RNA) where: Base-Base interactions energy: -608.151 where: short stacking energy: -268.900 Base-Backbone interact. energy: -2.453 local terms energy: -283.097995 where: bonds (distance) C4'-P energy: -58.143 bonds (distance) P-C4' energy: -62.229 flat angles C4'-P-C4' energy: -63.705 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -62.673 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -935.801081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.801081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.201081 (E_RNA) where: Base-Base interactions energy: -573.654 where: short stacking energy: -249.611 Base-Backbone interact. energy: -0.931 local terms energy: -276.615498 where: bonds (distance) C4'-P energy: -54.571 bonds (distance) P-C4' energy: -59.237 flat angles C4'-P-C4' energy: -66.085 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -59.631 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -827.214597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.214597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.014597 (E_RNA) where: Base-Base interactions energy: -453.815 where: short stacking energy: -210.324 Base-Backbone interact. energy: 1.799 local terms energy: -259.998298 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -67.354 flat angles C4'-P-C4' energy: -57.830 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -766.790428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.790428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.390428 (E_RNA) where: Base-Base interactions energy: -415.688 where: short stacking energy: -193.097 Base-Backbone interact. energy: 2.375 local terms energy: -249.076580 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -63.146 flat angles C4'-P-C4' energy: -64.015 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -705.499425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.499425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.699425 (E_RNA) where: Base-Base interactions energy: -364.826 where: short stacking energy: -142.791 Base-Backbone interact. energy: -0.438 local terms energy: -230.435738 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -69.340 flat angles C4'-P-C4' energy: -56.841 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -25.938 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -679.746598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.746598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.746598 (E_RNA) where: Base-Base interactions energy: -360.714 where: short stacking energy: -168.452 Base-Backbone interact. energy: -1.411 local terms energy: -209.622388 where: bonds (distance) C4'-P energy: -54.652 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -24.430 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1331.455146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.455146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.255146 (E_RNA) where: Base-Base interactions energy: -846.775 where: short stacking energy: -362.954 Base-Backbone interact. energy: -0.482 local terms energy: -368.997717 where: bonds (distance) C4'-P energy: -57.524 bonds (distance) P-C4' energy: -72.344 flat angles C4'-P-C4' energy: -82.704 flat angles P-C4'-P energy: -47.048 tors. eta vs tors. theta energy: -109.378 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1244.369789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.369789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.769789 (E_RNA) where: Base-Base interactions energy: -799.145 where: short stacking energy: -302.744 Base-Backbone interact. energy: -2.519 local terms energy: -331.106409 where: bonds (distance) C4'-P energy: -59.770 bonds (distance) P-C4' energy: -60.700 flat angles C4'-P-C4' energy: -76.817 flat angles P-C4'-P energy: -47.521 tors. eta vs tors. theta energy: -86.299 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1193.996517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.996517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.396517 (E_RNA) where: Base-Base interactions energy: -730.346 where: short stacking energy: -318.037 Base-Backbone interact. energy: 0.691 local terms energy: -370.741497 where: bonds (distance) C4'-P energy: -72.924 bonds (distance) P-C4' energy: -73.098 flat angles C4'-P-C4' energy: -78.386 flat angles P-C4'-P energy: -53.207 tors. eta vs tors. theta energy: -93.126 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1138.809651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.809651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.009651 (E_RNA) where: Base-Base interactions energy: -704.698 where: short stacking energy: -307.211 Base-Backbone interact. energy: -0.169 local terms energy: -351.142472 where: bonds (distance) C4'-P energy: -66.039 bonds (distance) P-C4' energy: -71.748 flat angles C4'-P-C4' energy: -73.835 flat angles P-C4'-P energy: -51.516 tors. eta vs tors. theta energy: -88.005 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1055.393057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.393057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.993057 (E_RNA) where: Base-Base interactions energy: -597.233 where: short stacking energy: -275.203 Base-Backbone interact. energy: -1.289 local terms energy: -316.470250 where: bonds (distance) C4'-P energy: -66.933 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -71.551 flat angles P-C4'-P energy: -45.130 tors. eta vs tors. theta energy: -77.788 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -912.369201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.369201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.569201 (E_RNA) where: Base-Base interactions energy: -566.551 where: short stacking energy: -249.616 Base-Backbone interact. energy: 0.925 local terms energy: -263.942892 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -59.342 flat angles C4'-P-C4' energy: -67.711 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -63.967 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -858.102942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.102942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.502942 (E_RNA) where: Base-Base interactions energy: -478.405 where: short stacking energy: -199.861 Base-Backbone interact. energy: -1.608 local terms energy: -266.490471 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -66.297 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -47.165 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -757.510605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.510605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.910605 (E_RNA) where: Base-Base interactions energy: -408.651 where: short stacking energy: -190.349 Base-Backbone interact. energy: -1.530 local terms energy: -235.729022 where: bonds (distance) C4'-P energy: -62.859 bonds (distance) P-C4' energy: -56.823 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -735.657170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.657170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.857170 (E_RNA) where: Base-Base interactions energy: -402.111 where: short stacking energy: -177.966 Base-Backbone interact. energy: -0.747 local terms energy: -222.998230 where: bonds (distance) C4'-P energy: -56.879 bonds (distance) P-C4' energy: -57.748 flat angles C4'-P-C4' energy: -57.928 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -20.405 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -634.209367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.209367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.409367 (E_RNA) where: Base-Base interactions energy: -323.170 where: short stacking energy: -140.021 Base-Backbone interact. energy: -0.950 local terms energy: -209.289052 where: bonds (distance) C4'-P energy: -49.735 bonds (distance) P-C4' energy: -67.902 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -13.487 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1328.074699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.074699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.674699 (E_RNA) where: Base-Base interactions energy: -838.337 where: short stacking energy: -349.114 Base-Backbone interact. energy: -0.886 local terms energy: -375.451842 where: bonds (distance) C4'-P energy: -64.029 bonds (distance) P-C4' energy: -71.586 flat angles C4'-P-C4' energy: -74.526 flat angles P-C4'-P energy: -55.327 tors. eta vs tors. theta energy: -109.984 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1284.836478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.836478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.436478 (E_RNA) where: Base-Base interactions energy: -825.058 where: short stacking energy: -323.427 Base-Backbone interact. energy: -1.944 local terms energy: -353.434317 where: bonds (distance) C4'-P energy: -60.537 bonds (distance) P-C4' energy: -71.414 flat angles C4'-P-C4' energy: -77.995 flat angles P-C4'-P energy: -46.831 tors. eta vs tors. theta energy: -96.657 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1131.755852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.755852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.355852 (E_RNA) where: Base-Base interactions energy: -717.103 where: short stacking energy: -293.233 Base-Backbone interact. energy: 0.193 local terms energy: -319.445750 where: bonds (distance) C4'-P energy: -57.620 bonds (distance) P-C4' energy: -65.766 flat angles C4'-P-C4' energy: -62.824 flat angles P-C4'-P energy: -46.473 tors. eta vs tors. theta energy: -86.763 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1141.176079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.176079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.176079 (E_RNA) where: Base-Base interactions energy: -736.892 where: short stacking energy: -306.807 Base-Backbone interact. energy: -0.574 local terms energy: -322.710388 where: bonds (distance) C4'-P energy: -52.655 bonds (distance) P-C4' energy: -72.730 flat angles C4'-P-C4' energy: -71.856 flat angles P-C4'-P energy: -42.509 tors. eta vs tors. theta energy: -82.961 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1031.708544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.708544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.508544 (E_RNA) where: Base-Base interactions energy: -596.939 where: short stacking energy: -263.247 Base-Backbone interact. energy: 0.690 local terms energy: -293.259770 where: bonds (distance) C4'-P energy: -65.275 bonds (distance) P-C4' energy: -61.925 flat angles C4'-P-C4' energy: -68.947 flat angles P-C4'-P energy: -40.938 tors. eta vs tors. theta energy: -56.175 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -928.263706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.263706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.463706 (E_RNA) where: Base-Base interactions energy: -538.204 where: short stacking energy: -240.004 Base-Backbone interact. energy: 2.311 local terms energy: -309.569793 where: bonds (distance) C4'-P energy: -65.884 bonds (distance) P-C4' energy: -65.112 flat angles C4'-P-C4' energy: -66.330 flat angles P-C4'-P energy: -48.254 tors. eta vs tors. theta energy: -63.990 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -839.734155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.734155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.134155 (E_RNA) where: Base-Base interactions energy: -470.762 where: short stacking energy: -208.938 Base-Backbone interact. energy: -1.186 local terms energy: -256.185711 where: bonds (distance) C4'-P energy: -57.987 bonds (distance) P-C4' energy: -55.058 flat angles C4'-P-C4' energy: -58.646 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -766.966365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.966365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.566365 (E_RNA) where: Base-Base interactions energy: -434.849 where: short stacking energy: -186.944 Base-Backbone interact. energy: 7.024 local terms energy: -225.741743 where: bonds (distance) C4'-P energy: -57.591 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -62.275 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -786.278579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.278579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.478579 (E_RNA) where: Base-Base interactions energy: -416.134 where: short stacking energy: -195.383 Base-Backbone interact. energy: -0.485 local terms energy: -259.860044 where: bonds (distance) C4'-P energy: -58.890 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -62.664 flat angles P-C4'-P energy: -38.545 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -663.304125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.304125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.904125 (E_RNA) where: Base-Base interactions energy: -361.979 where: short stacking energy: -161.454 Base-Backbone interact. energy: 1.605 local terms energy: -207.529928 where: bonds (distance) C4'-P energy: -62.319 bonds (distance) P-C4' energy: -61.411 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -21.859 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1321.518628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.518628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.318628 (E_RNA) where: Base-Base interactions energy: -813.258 where: short stacking energy: -347.775 Base-Backbone interact. energy: -1.665 local terms energy: -391.395341 where: bonds (distance) C4'-P energy: -72.398 bonds (distance) P-C4' energy: -73.140 flat angles C4'-P-C4' energy: -84.129 flat angles P-C4'-P energy: -58.703 tors. eta vs tors. theta energy: -103.026 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1280.101761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.101761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.701761 (E_RNA) where: Base-Base interactions energy: -814.746 where: short stacking energy: -330.109 Base-Backbone interact. energy: 2.153 local terms energy: -354.108214 where: bonds (distance) C4'-P energy: -66.627 bonds (distance) P-C4' energy: -68.564 flat angles C4'-P-C4' energy: -80.322 flat angles P-C4'-P energy: -47.131 tors. eta vs tors. theta energy: -91.463 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1149.727963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.727963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.927963 (E_RNA) where: Base-Base interactions energy: -733.808 where: short stacking energy: -314.492 Base-Backbone interact. energy: 0.651 local terms energy: -333.770240 where: bonds (distance) C4'-P energy: -66.135 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -79.888 flat angles P-C4'-P energy: -43.851 tors. eta vs tors. theta energy: -91.442 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1138.848737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.848737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.648737 (E_RNA) where: Base-Base interactions energy: -703.759 where: short stacking energy: -306.376 Base-Backbone interact. energy: -1.135 local terms energy: -336.755060 where: bonds (distance) C4'-P energy: -67.945 bonds (distance) P-C4' energy: -56.569 flat angles C4'-P-C4' energy: -65.560 flat angles P-C4'-P energy: -60.299 tors. eta vs tors. theta energy: -86.382 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1046.003444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.003444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.803444 (E_RNA) where: Base-Base interactions energy: -619.505 where: short stacking energy: -265.262 Base-Backbone interact. energy: -1.412 local terms energy: -282.886649 where: bonds (distance) C4'-P energy: -57.640 bonds (distance) P-C4' energy: -67.043 flat angles C4'-P-C4' energy: -60.130 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -60.815 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -911.758293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.758293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.758293 (E_RNA) where: Base-Base interactions energy: -553.869 where: short stacking energy: -235.744 Base-Backbone interact. energy: -0.768 local terms energy: -276.121772 where: bonds (distance) C4'-P energy: -57.495 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -62.754 flat angles P-C4'-P energy: -45.583 tors. eta vs tors. theta energy: -60.847 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -906.805535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.805535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.205535 (E_RNA) where: Base-Base interactions energy: -528.136 where: short stacking energy: -238.888 Base-Backbone interact. energy: -0.677 local terms energy: -266.392043 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -56.829 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -51.179 tors. eta vs tors. theta energy: -55.722 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -783.305245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.305245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.305245 (E_RNA) where: Base-Base interactions energy: -425.943 where: short stacking energy: -201.805 Base-Backbone interact. energy: -0.155 local terms energy: -249.206806 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -61.528 flat angles P-C4'-P energy: -41.620 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -771.651228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.651228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.251228 (E_RNA) where: Base-Base interactions energy: -419.102 where: short stacking energy: -177.103 Base-Backbone interact. energy: -1.438 local terms energy: -237.711696 where: bonds (distance) C4'-P energy: -61.493 bonds (distance) P-C4' energy: -58.121 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -660.526172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.526172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.726172 (E_RNA) where: Base-Base interactions energy: -347.914 where: short stacking energy: -169.276 Base-Backbone interact. energy: -1.817 local terms energy: -200.994891 where: bonds (distance) C4'-P energy: -58.971 bonds (distance) P-C4' energy: -61.986 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1315.524154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.524154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.524154 (E_RNA) where: Base-Base interactions energy: -833.230 where: short stacking energy: -333.712 Base-Backbone interact. energy: -1.573 local terms energy: -363.721206 where: bonds (distance) C4'-P energy: -64.144 bonds (distance) P-C4' energy: -74.151 flat angles C4'-P-C4' energy: -79.999 flat angles P-C4'-P energy: -52.538 tors. eta vs tors. theta energy: -92.889 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1258.089205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.089205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.689205 (E_RNA) where: Base-Base interactions energy: -825.580 where: short stacking energy: -320.714 Base-Backbone interact. energy: 2.548 local terms energy: -321.657273 where: bonds (distance) C4'-P energy: -55.684 bonds (distance) P-C4' energy: -70.078 flat angles C4'-P-C4' energy: -71.993 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -95.027 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1162.376671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.376671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.376671 (E_RNA) where: Base-Base interactions energy: -744.414 where: short stacking energy: -309.283 Base-Backbone interact. energy: -1.050 local terms energy: -335.912329 where: bonds (distance) C4'-P energy: -59.077 bonds (distance) P-C4' energy: -74.644 flat angles C4'-P-C4' energy: -72.906 flat angles P-C4'-P energy: -39.846 tors. eta vs tors. theta energy: -89.439 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1176.221244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.221244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.421244 (E_RNA) where: Base-Base interactions energy: -733.706 where: short stacking energy: -308.842 Base-Backbone interact. energy: 1.504 local terms energy: -352.218635 where: bonds (distance) C4'-P energy: -63.031 bonds (distance) P-C4' energy: -79.529 flat angles C4'-P-C4' energy: -64.916 flat angles P-C4'-P energy: -56.180 tors. eta vs tors. theta energy: -88.562 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1040.097924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.097924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.097924 (E_RNA) where: Base-Base interactions energy: -596.747 where: short stacking energy: -261.360 Base-Backbone interact. energy: -0.530 local terms energy: -307.820358 where: bonds (distance) C4'-P energy: -62.104 bonds (distance) P-C4' energy: -66.542 flat angles C4'-P-C4' energy: -76.450 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -63.009 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -913.503107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.503107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.103107 (E_RNA) where: Base-Base interactions energy: -546.043 where: short stacking energy: -239.362 Base-Backbone interact. energy: -0.635 local terms energy: -280.424800 where: bonds (distance) C4'-P energy: -54.780 bonds (distance) P-C4' energy: -62.071 flat angles C4'-P-C4' energy: -55.288 flat angles P-C4'-P energy: -49.597 tors. eta vs tors. theta energy: -58.688 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -819.385675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.385675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.585675 (E_RNA) where: Base-Base interactions energy: -454.737 where: short stacking energy: -190.127 Base-Backbone interact. energy: -1.523 local terms energy: -253.326182 where: bonds (distance) C4'-P energy: -62.571 bonds (distance) P-C4' energy: -59.159 flat angles C4'-P-C4' energy: -56.844 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -811.040994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.040994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.240994 (E_RNA) where: Base-Base interactions energy: -450.874 where: short stacking energy: -211.774 Base-Backbone interact. energy: -0.483 local terms energy: -249.883765 where: bonds (distance) C4'-P energy: -59.400 bonds (distance) P-C4' energy: -58.188 flat angles C4'-P-C4' energy: -61.182 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -755.962586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.962586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.762586 (E_RNA) where: Base-Base interactions energy: -395.466 where: short stacking energy: -176.348 Base-Backbone interact. energy: 0.082 local terms energy: -254.378578 where: bonds (distance) C4'-P energy: -58.831 bonds (distance) P-C4' energy: -67.926 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -627.251372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.251372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.251372 (E_RNA) where: Base-Base interactions energy: -326.981 where: short stacking energy: -149.227 Base-Backbone interact. energy: -2.914 local terms energy: -198.356407 where: bonds (distance) C4'-P energy: -56.793 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -13.865 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1327.008395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.008395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.008395 (E_RNA) where: Base-Base interactions energy: -831.151 where: short stacking energy: -349.223 Base-Backbone interact. energy: -1.802 local terms energy: -377.056029 where: bonds (distance) C4'-P energy: -74.642 bonds (distance) P-C4' energy: -76.844 flat angles C4'-P-C4' energy: -76.893 flat angles P-C4'-P energy: -52.162 tors. eta vs tors. theta energy: -96.515 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1255.890890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.890890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.490890 (E_RNA) where: Base-Base interactions energy: -797.675 where: short stacking energy: -314.446 Base-Backbone interact. energy: -0.571 local terms energy: -344.244739 where: bonds (distance) C4'-P energy: -68.363 bonds (distance) P-C4' energy: -73.886 flat angles C4'-P-C4' energy: -72.271 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -90.660 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1146.450149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.450149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.250149 (E_RNA) where: Base-Base interactions energy: -735.837 where: short stacking energy: -313.075 Base-Backbone interact. energy: -1.670 local terms energy: -329.743434 where: bonds (distance) C4'-P energy: -64.817 bonds (distance) P-C4' energy: -61.501 flat angles C4'-P-C4' energy: -71.205 flat angles P-C4'-P energy: -43.194 tors. eta vs tors. theta energy: -89.027 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1132.518621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.518621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.918621 (E_RNA) where: Base-Base interactions energy: -726.148 where: short stacking energy: -316.448 Base-Backbone interact. energy: -2.368 local terms energy: -319.402790 where: bonds (distance) C4'-P energy: -65.030 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -74.119 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -92.237 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1024.686609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.686609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.486609 (E_RNA) where: Base-Base interactions energy: -584.567 where: short stacking energy: -261.722 Base-Backbone interact. energy: -0.502 local terms energy: -297.418536 where: bonds (distance) C4'-P energy: -58.398 bonds (distance) P-C4' energy: -60.829 flat angles C4'-P-C4' energy: -67.856 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -71.173 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -880.177485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.177485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.777485 (E_RNA) where: Base-Base interactions energy: -517.195 where: short stacking energy: -242.726 Base-Backbone interact. energy: -0.997 local terms energy: -275.585751 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -54.347 flat angles C4'-P-C4' energy: -67.873 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -59.677 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -854.577759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.577759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.977759 (E_RNA) where: Base-Base interactions energy: -469.703 where: short stacking energy: -224.076 Base-Backbone interact. energy: -2.330 local terms energy: -270.944860 where: bonds (distance) C4'-P energy: -56.348 bonds (distance) P-C4' energy: -67.717 flat angles C4'-P-C4' energy: -55.665 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -806.492006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.492006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.692006 (E_RNA) where: Base-Base interactions energy: -450.777 where: short stacking energy: -214.314 Base-Backbone interact. energy: -2.242 local terms energy: -243.673602 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -60.640 flat angles P-C4'-P energy: -41.420 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -720.086610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.086610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.486610 (E_RNA) where: Base-Base interactions energy: -397.155 where: short stacking energy: -172.292 Base-Backbone interact. energy: 2.480 local terms energy: -213.811437 where: bonds (distance) C4'-P energy: -55.637 bonds (distance) P-C4' energy: -73.247 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -18.440 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -626.699582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.699582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.299582 (E_RNA) where: Base-Base interactions energy: -302.146 where: short stacking energy: -147.913 Base-Backbone interact. energy: -2.652 local terms energy: -226.501585 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -80.677 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -14.761 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1347.323454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.323454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.323454 (E_RNA) where: Base-Base interactions energy: -849.674 where: short stacking energy: -330.914 Base-Backbone interact. energy: -3.114 local terms energy: -377.535672 where: bonds (distance) C4'-P energy: -63.012 bonds (distance) P-C4' energy: -79.976 flat angles C4'-P-C4' energy: -78.496 flat angles P-C4'-P energy: -52.866 tors. eta vs tors. theta energy: -103.185 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1266.924759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.924759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.324759 (E_RNA) where: Base-Base interactions energy: -808.664 where: short stacking energy: -330.397 Base-Backbone interact. energy: 1.343 local terms energy: -348.004425 where: bonds (distance) C4'-P energy: -65.509 bonds (distance) P-C4' energy: -70.605 flat angles C4'-P-C4' energy: -78.561 flat angles P-C4'-P energy: -41.229 tors. eta vs tors. theta energy: -92.100 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1178.129916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.129916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.129916 (E_RNA) where: Base-Base interactions energy: -764.379 where: short stacking energy: -318.929 Base-Backbone interact. energy: 0.913 local terms energy: -342.664553 where: bonds (distance) C4'-P energy: -67.028 bonds (distance) P-C4' energy: -59.447 flat angles C4'-P-C4' energy: -68.651 flat angles P-C4'-P energy: -54.960 tors. eta vs tors. theta energy: -92.578 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1109.365649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.365649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.765649 (E_RNA) where: Base-Base interactions energy: -696.938 where: short stacking energy: -298.564 Base-Backbone interact. energy: 3.346 local terms energy: -322.173624 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -65.721 flat angles C4'-P-C4' energy: -73.189 flat angles P-C4'-P energy: -43.402 tors. eta vs tors. theta energy: -83.481 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1052.406559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.406559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.806559 (E_RNA) where: Base-Base interactions energy: -600.833 where: short stacking energy: -250.604 Base-Backbone interact. energy: -1.836 local terms energy: -311.137166 where: bonds (distance) C4'-P energy: -69.825 bonds (distance) P-C4' energy: -73.209 flat angles C4'-P-C4' energy: -76.053 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -55.167 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -878.131558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.131558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.131558 (E_RNA) where: Base-Base interactions energy: -492.515 where: short stacking energy: -244.649 Base-Backbone interact. energy: -0.470 local terms energy: -277.146365 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -63.767 flat angles C4'-P-C4' energy: -64.800 flat angles P-C4'-P energy: -48.842 tors. eta vs tors. theta energy: -61.095 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -937.296692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.296692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.696692 (E_RNA) where: Base-Base interactions energy: -551.238 where: short stacking energy: -243.666 Base-Backbone interact. energy: -0.613 local terms energy: -300.845726 where: bonds (distance) C4'-P energy: -68.672 bonds (distance) P-C4' energy: -58.902 flat angles C4'-P-C4' energy: -69.036 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -66.726 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -813.652658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.652658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.052658 (E_RNA) where: Base-Base interactions energy: -443.101 where: short stacking energy: -201.177 Base-Backbone interact. energy: -1.220 local terms energy: -257.732078 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -61.319 flat angles C4'-P-C4' energy: -64.567 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -728.559534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.559534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.359534 (E_RNA) where: Base-Base interactions energy: -404.817 where: short stacking energy: -189.232 Base-Backbone interact. energy: -0.552 local terms energy: -207.991449 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -57.254 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -637.222445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.222445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.422445 (E_RNA) where: Base-Base interactions energy: -325.540 where: short stacking energy: -157.128 Base-Backbone interact. energy: 3.713 local terms energy: -214.594707 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -56.023 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1260.041581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.041581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.241581 (E_RNA) where: Base-Base interactions energy: -811.277 where: short stacking energy: -335.235 Base-Backbone interact. energy: -0.188 local terms energy: -338.776565 where: bonds (distance) C4'-P energy: -65.272 bonds (distance) P-C4' energy: -66.117 flat angles C4'-P-C4' energy: -72.709 flat angles P-C4'-P energy: -39.326 tors. eta vs tors. theta energy: -95.352 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1293.568607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.568607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.168607 (E_RNA) where: Base-Base interactions energy: -822.145 where: short stacking energy: -335.047 Base-Backbone interact. energy: -1.658 local terms energy: -356.365583 where: bonds (distance) C4'-P energy: -62.862 bonds (distance) P-C4' energy: -67.436 flat angles C4'-P-C4' energy: -74.045 flat angles P-C4'-P energy: -53.968 tors. eta vs tors. theta energy: -98.054 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1203.541513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.541513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.941513 (E_RNA) where: Base-Base interactions energy: -789.055 where: short stacking energy: -330.026 Base-Backbone interact. energy: -0.856 local terms energy: -338.030650 where: bonds (distance) C4'-P energy: -53.928 bonds (distance) P-C4' energy: -63.796 flat angles C4'-P-C4' energy: -85.737 flat angles P-C4'-P energy: -49.237 tors. eta vs tors. theta energy: -85.333 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1082.762266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.762266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.162266 (E_RNA) where: Base-Base interactions energy: -683.484 where: short stacking energy: -292.982 Base-Backbone interact. energy: 1.741 local terms energy: -307.419386 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -63.699 flat angles C4'-P-C4' energy: -69.838 flat angles P-C4'-P energy: -44.584 tors. eta vs tors. theta energy: -78.384 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1037.735604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.735604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.535604 (E_RNA) where: Base-Base interactions energy: -588.515 where: short stacking energy: -264.421 Base-Backbone interact. energy: -1.212 local terms energy: -305.808513 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -67.436 flat angles C4'-P-C4' energy: -70.568 flat angles P-C4'-P energy: -41.176 tors. eta vs tors. theta energy: -72.490 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -864.361562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.361562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.961562 (E_RNA) where: Base-Base interactions energy: -462.011 where: short stacking energy: -209.975 Base-Backbone interact. energy: 0.697 local terms energy: -289.648345 where: bonds (distance) C4'-P energy: -63.740 bonds (distance) P-C4' energy: -67.487 flat angles C4'-P-C4' energy: -68.087 flat angles P-C4'-P energy: -46.036 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -893.196371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.196371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.796371 (E_RNA) where: Base-Base interactions energy: -503.032 where: short stacking energy: -222.828 Base-Backbone interact. energy: -1.257 local terms energy: -275.507598 where: bonds (distance) C4'-P energy: -59.869 bonds (distance) P-C4' energy: -62.388 flat angles C4'-P-C4' energy: -57.779 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -57.483 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -872.516027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.516027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.916027 (E_RNA) where: Base-Base interactions energy: -521.863 where: short stacking energy: -230.645 Base-Backbone interact. energy: 7.604 local terms energy: -273.656436 where: bonds (distance) C4'-P energy: -62.874 bonds (distance) P-C4' energy: -61.101 flat angles C4'-P-C4' energy: -57.495 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -57.117 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -763.817706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.817706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.417706 (E_RNA) where: Base-Base interactions energy: -409.130 where: short stacking energy: -195.137 Base-Backbone interact. energy: -1.224 local terms energy: -240.063336 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -65.083 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -664.352732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.352732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.952732 (E_RNA) where: Base-Base interactions energy: -352.164 where: short stacking energy: -166.561 Base-Backbone interact. energy: -1.869 local terms energy: -214.919421 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1275.662071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.662071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.262071 (E_RNA) where: Base-Base interactions energy: -798.265 where: short stacking energy: -330.092 Base-Backbone interact. energy: -1.590 local terms energy: -362.406703 where: bonds (distance) C4'-P energy: -73.404 bonds (distance) P-C4' energy: -70.035 flat angles C4'-P-C4' energy: -69.610 flat angles P-C4'-P energy: -53.907 tors. eta vs tors. theta energy: -95.452 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1306.690731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.690731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.290731 (E_RNA) where: Base-Base interactions energy: -822.222 where: short stacking energy: -318.449 Base-Backbone interact. energy: -1.089 local terms energy: -369.979078 where: bonds (distance) C4'-P energy: -68.035 bonds (distance) P-C4' energy: -69.977 flat angles C4'-P-C4' energy: -77.487 flat angles P-C4'-P energy: -54.886 tors. eta vs tors. theta energy: -99.594 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1204.769891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.769891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.969891 (E_RNA) where: Base-Base interactions energy: -762.925 where: short stacking energy: -308.171 Base-Backbone interact. energy: -1.717 local terms energy: -357.327961 where: bonds (distance) C4'-P energy: -66.341 bonds (distance) P-C4' energy: -80.304 flat angles C4'-P-C4' energy: -68.450 flat angles P-C4'-P energy: -54.780 tors. eta vs tors. theta energy: -87.453 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1071.482375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.482375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.882375 (E_RNA) where: Base-Base interactions energy: -668.867 where: short stacking energy: -278.200 Base-Backbone interact. energy: -1.826 local terms energy: -307.189746 where: bonds (distance) C4'-P energy: -50.593 bonds (distance) P-C4' energy: -67.502 flat angles C4'-P-C4' energy: -69.411 flat angles P-C4'-P energy: -49.521 tors. eta vs tors. theta energy: -70.163 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1050.164333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.164333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.164333 (E_RNA) where: Base-Base interactions energy: -580.615 where: short stacking energy: -255.269 Base-Backbone interact. energy: -1.587 local terms energy: -323.961983 where: bonds (distance) C4'-P energy: -68.737 bonds (distance) P-C4' energy: -68.771 flat angles C4'-P-C4' energy: -72.425 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -74.687 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -925.327350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.327350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.927350 (E_RNA) where: Base-Base interactions energy: -550.324 where: short stacking energy: -257.102 Base-Backbone interact. energy: -0.881 local terms energy: -260.722739 where: bonds (distance) C4'-P energy: -50.991 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -62.265 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -60.261 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -854.700806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.700806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.300806 (E_RNA) where: Base-Base interactions energy: -479.992 where: short stacking energy: -243.787 Base-Backbone interact. energy: -0.797 local terms energy: -260.511967 where: bonds (distance) C4'-P energy: -61.896 bonds (distance) P-C4' energy: -57.923 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -62.594 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -884.432337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.432337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.832337 (E_RNA) where: Base-Base interactions energy: -515.242 where: short stacking energy: -226.100 Base-Backbone interact. energy: -1.233 local terms energy: -283.357536 where: bonds (distance) C4'-P energy: -60.845 bonds (distance) P-C4' energy: -66.394 flat angles C4'-P-C4' energy: -63.968 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -56.160 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -743.849148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.849148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.649148 (E_RNA) where: Base-Base interactions energy: -403.733 where: short stacking energy: -152.204 Base-Backbone interact. energy: 2.720 local terms energy: -236.635346 where: bonds (distance) C4'-P energy: -50.849 bonds (distance) P-C4' energy: -55.161 flat angles C4'-P-C4' energy: -59.353 flat angles P-C4'-P energy: -38.412 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -662.495733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.495733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.495733 (E_RNA) where: Base-Base interactions energy: -340.713 where: short stacking energy: -146.854 Base-Backbone interact. energy: -1.335 local terms energy: -221.448099 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -61.084 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -23.876 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1329.970559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.970559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.770559 (E_RNA) where: Base-Base interactions energy: -838.469 where: short stacking energy: -339.916 Base-Backbone interact. energy: -3.838 local terms energy: -372.464163 where: bonds (distance) C4'-P energy: -74.584 bonds (distance) P-C4' energy: -73.171 flat angles C4'-P-C4' energy: -81.271 flat angles P-C4'-P energy: -44.705 tors. eta vs tors. theta energy: -98.733 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1254.824571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.824571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.224571 (E_RNA) where: Base-Base interactions energy: -791.148 where: short stacking energy: -339.058 Base-Backbone interact. energy: 0.981 local terms energy: -353.057590 where: bonds (distance) C4'-P energy: -57.792 bonds (distance) P-C4' energy: -75.789 flat angles C4'-P-C4' energy: -71.618 flat angles P-C4'-P energy: -50.324 tors. eta vs tors. theta energy: -97.536 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1206.765938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.765938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.965938 (E_RNA) where: Base-Base interactions energy: -794.100 where: short stacking energy: -327.461 Base-Backbone interact. energy: 1.675 local terms energy: -331.540474 where: bonds (distance) C4'-P energy: -69.896 bonds (distance) P-C4' energy: -58.007 flat angles C4'-P-C4' energy: -70.142 flat angles P-C4'-P energy: -48.531 tors. eta vs tors. theta energy: -84.965 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1061.776264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.776264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.176264 (E_RNA) where: Base-Base interactions energy: -659.940 where: short stacking energy: -275.453 Base-Backbone interact. energy: -0.304 local terms energy: -316.931950 where: bonds (distance) C4'-P energy: -64.103 bonds (distance) P-C4' energy: -62.001 flat angles C4'-P-C4' energy: -67.118 flat angles P-C4'-P energy: -46.702 tors. eta vs tors. theta energy: -77.008 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1059.912268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.912268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.712268 (E_RNA) where: Base-Base interactions energy: -605.840 where: short stacking energy: -258.187 Base-Backbone interact. energy: -2.239 local terms energy: -309.632960 where: bonds (distance) C4'-P energy: -57.664 bonds (distance) P-C4' energy: -68.181 flat angles C4'-P-C4' energy: -67.408 flat angles P-C4'-P energy: -49.731 tors. eta vs tors. theta energy: -66.649 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -927.114345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.114345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.514345 (E_RNA) where: Base-Base interactions energy: -515.500 where: short stacking energy: -237.142 Base-Backbone interact. energy: -0.379 local terms energy: -299.636073 where: bonds (distance) C4'-P energy: -54.519 bonds (distance) P-C4' energy: -78.284 flat angles C4'-P-C4' energy: -60.278 flat angles P-C4'-P energy: -39.513 tors. eta vs tors. theta energy: -67.042 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -836.524919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.524919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.124919 (E_RNA) where: Base-Base interactions energy: -465.199 where: short stacking energy: -219.628 Base-Backbone interact. energy: -2.514 local terms energy: -255.411438 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -65.986 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -53.343 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -845.296943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.296943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.296943 (E_RNA) where: Base-Base interactions energy: -499.538 where: short stacking energy: -220.219 Base-Backbone interact. energy: -2.333 local terms energy: -262.426249 where: bonds (distance) C4'-P energy: -62.376 bonds (distance) P-C4' energy: -61.126 flat angles C4'-P-C4' energy: -57.481 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -704.392938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.392938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.992938 (E_RNA) where: Base-Base interactions energy: -368.807 where: short stacking energy: -181.739 Base-Backbone interact. energy: -1.668 local terms energy: -220.517520 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -687.403329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.403329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.003329 (E_RNA) where: Base-Base interactions energy: -354.726 where: short stacking energy: -154.487 Base-Backbone interact. energy: -0.467 local terms energy: -209.810628 where: bonds (distance) C4'-P energy: -57.628 bonds (distance) P-C4' energy: -66.322 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -13.872 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1351.108269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.108269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.708269 (E_RNA) where: Base-Base interactions energy: -868.420 where: short stacking energy: -334.647 Base-Backbone interact. energy: -0.740 local terms energy: -368.547953 where: bonds (distance) C4'-P energy: -62.423 bonds (distance) P-C4' energy: -74.167 flat angles C4'-P-C4' energy: -80.354 flat angles P-C4'-P energy: -49.733 tors. eta vs tors. theta energy: -101.871 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1244.700725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.700725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.500725 (E_RNA) where: Base-Base interactions energy: -780.700 where: short stacking energy: -321.643 Base-Backbone interact. energy: 0.675 local terms energy: -349.475577 where: bonds (distance) C4'-P energy: -59.768 bonds (distance) P-C4' energy: -75.188 flat angles C4'-P-C4' energy: -78.723 flat angles P-C4'-P energy: -47.013 tors. eta vs tors. theta energy: -88.785 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1188.821705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.821705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.621705 (E_RNA) where: Base-Base interactions energy: -769.231 where: short stacking energy: -311.803 Base-Backbone interact. energy: -0.702 local terms energy: -339.688102 where: bonds (distance) C4'-P energy: -60.635 bonds (distance) P-C4' energy: -59.521 flat angles C4'-P-C4' energy: -74.764 flat angles P-C4'-P energy: -51.167 tors. eta vs tors. theta energy: -93.600 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1111.875013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.875013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.875013 (E_RNA) where: Base-Base interactions energy: -652.047 where: short stacking energy: -283.386 Base-Backbone interact. energy: -0.486 local terms energy: -324.341794 where: bonds (distance) C4'-P energy: -69.856 bonds (distance) P-C4' energy: -63.447 flat angles C4'-P-C4' energy: -69.801 flat angles P-C4'-P energy: -45.153 tors. eta vs tors. theta energy: -76.085 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1043.305490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.305490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.105490 (E_RNA) where: Base-Base interactions energy: -643.617 where: short stacking energy: -259.300 Base-Backbone interact. energy: 1.355 local terms energy: -303.843857 where: bonds (distance) C4'-P energy: -58.128 bonds (distance) P-C4' energy: -58.793 flat angles C4'-P-C4' energy: -71.607 flat angles P-C4'-P energy: -44.375 tors. eta vs tors. theta energy: -70.942 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -936.293140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.293140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.693140 (E_RNA) where: Base-Base interactions energy: -534.424 where: short stacking energy: -251.042 Base-Backbone interact. energy: -1.033 local terms energy: -289.235664 where: bonds (distance) C4'-P energy: -63.929 bonds (distance) P-C4' energy: -56.961 flat angles C4'-P-C4' energy: -68.945 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -69.196 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -884.439841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.439841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.039841 (E_RNA) where: Base-Base interactions energy: -467.752 where: short stacking energy: -216.138 Base-Backbone interact. energy: -2.876 local terms energy: -300.411888 where: bonds (distance) C4'-P energy: -62.540 bonds (distance) P-C4' energy: -66.344 flat angles C4'-P-C4' energy: -70.529 flat angles P-C4'-P energy: -45.011 tors. eta vs tors. theta energy: -55.988 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -838.667082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.667082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.667082 (E_RNA) where: Base-Base interactions energy: -481.425 where: short stacking energy: -212.310 Base-Backbone interact. energy: 0.978 local terms energy: -277.219827 where: bonds (distance) C4'-P energy: -62.437 bonds (distance) P-C4' energy: -57.707 flat angles C4'-P-C4' energy: -63.607 flat angles P-C4'-P energy: -41.827 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -773.225060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.225060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.225060 (E_RNA) where: Base-Base interactions energy: -405.234 where: short stacking energy: -189.618 Base-Backbone interact. energy: 1.078 local terms energy: -243.069160 where: bonds (distance) C4'-P energy: -59.260 bonds (distance) P-C4' energy: -62.211 flat angles C4'-P-C4' energy: -61.130 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -750.783249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.783249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.983249 (E_RNA) where: Base-Base interactions energy: -416.512 where: short stacking energy: -178.254 Base-Backbone interact. energy: -0.954 local terms energy: -214.516938 where: bonds (distance) C4'-P energy: -52.952 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1340.186767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.186767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.186767 (E_RNA) where: Base-Base interactions energy: -864.229 where: short stacking energy: -344.192 Base-Backbone interact. energy: -1.959 local terms energy: -356.998544 where: bonds (distance) C4'-P energy: -73.922 bonds (distance) P-C4' energy: -65.510 flat angles C4'-P-C4' energy: -74.086 flat angles P-C4'-P energy: -48.297 tors. eta vs tors. theta energy: -95.183 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1246.038739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.038739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.438739 (E_RNA) where: Base-Base interactions energy: -802.690 where: short stacking energy: -332.267 Base-Backbone interact. energy: 2.108 local terms energy: -333.856955 where: bonds (distance) C4'-P energy: -65.455 bonds (distance) P-C4' energy: -67.790 flat angles C4'-P-C4' energy: -66.128 flat angles P-C4'-P energy: -42.141 tors. eta vs tors. theta energy: -92.342 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1236.044385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.044385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.844385 (E_RNA) where: Base-Base interactions energy: -806.000 where: short stacking energy: -333.591 Base-Backbone interact. energy: -1.195 local terms energy: -349.648954 where: bonds (distance) C4'-P energy: -63.251 bonds (distance) P-C4' energy: -60.854 flat angles C4'-P-C4' energy: -85.016 flat angles P-C4'-P energy: -45.132 tors. eta vs tors. theta energy: -95.397 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1135.742444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.742444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.542444 (E_RNA) where: Base-Base interactions energy: -662.081 where: short stacking energy: -300.182 Base-Backbone interact. energy: -1.561 local terms energy: -338.900156 where: bonds (distance) C4'-P energy: -56.165 bonds (distance) P-C4' energy: -71.025 flat angles C4'-P-C4' energy: -78.922 flat angles P-C4'-P energy: -45.001 tors. eta vs tors. theta energy: -87.787 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1066.801945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.801945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.401945 (E_RNA) where: Base-Base interactions energy: -675.169 where: short stacking energy: -287.345 Base-Backbone interact. energy: 0.429 local terms energy: -296.661964 where: bonds (distance) C4'-P energy: -58.737 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -66.795 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -80.972 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -915.761309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.761309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.561309 (E_RNA) where: Base-Base interactions energy: -514.710 where: short stacking energy: -234.736 Base-Backbone interact. energy: -1.091 local terms energy: -284.760544 where: bonds (distance) C4'-P energy: -56.979 bonds (distance) P-C4' energy: -65.964 flat angles C4'-P-C4' energy: -68.665 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -54.668 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -884.212601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.212601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.412601 (E_RNA) where: Base-Base interactions energy: -507.093 where: short stacking energy: -221.143 Base-Backbone interact. energy: 3.309 local terms energy: -279.628181 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -57.966 flat angles C4'-P-C4' energy: -64.004 flat angles P-C4'-P energy: -44.888 tors. eta vs tors. theta energy: -60.903 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -829.411146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.411146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.011146 (E_RNA) where: Base-Base interactions energy: -438.674 where: short stacking energy: -197.705 Base-Backbone interact. energy: 0.681 local terms energy: -278.018316 where: bonds (distance) C4'-P energy: -62.305 bonds (distance) P-C4' energy: -61.030 flat angles C4'-P-C4' energy: -58.430 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -59.733 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -773.968862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.968862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.368862 (E_RNA) where: Base-Base interactions energy: -416.071 where: short stacking energy: -186.492 Base-Backbone interact. energy: -1.220 local terms energy: -236.077685 where: bonds (distance) C4'-P energy: -51.225 bonds (distance) P-C4' energy: -64.191 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -784.407996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.407996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.407996 (E_RNA) where: Base-Base interactions energy: -428.894 where: short stacking energy: -172.065 Base-Backbone interact. energy: 3.189 local terms energy: -223.702343 where: bonds (distance) C4'-P energy: -61.917 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1332.623746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.623746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.823746 (E_RNA) where: Base-Base interactions energy: -857.975 where: short stacking energy: -344.543 Base-Backbone interact. energy: -1.742 local terms energy: -363.106874 where: bonds (distance) C4'-P energy: -57.938 bonds (distance) P-C4' energy: -69.383 flat angles C4'-P-C4' energy: -75.171 flat angles P-C4'-P energy: -60.424 tors. eta vs tors. theta energy: -100.191 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1267.034183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.034183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.834183 (E_RNA) where: Base-Base interactions energy: -795.339 where: short stacking energy: -326.827 Base-Backbone interact. energy: 1.382 local terms energy: -357.877563 where: bonds (distance) C4'-P energy: -69.324 bonds (distance) P-C4' energy: -66.634 flat angles C4'-P-C4' energy: -76.501 flat angles P-C4'-P energy: -51.639 tors. eta vs tors. theta energy: -93.780 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1228.061808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.061808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.061808 (E_RNA) where: Base-Base interactions energy: -779.173 where: short stacking energy: -327.060 Base-Backbone interact. energy: 0.780 local terms energy: -368.668035 where: bonds (distance) C4'-P energy: -66.346 bonds (distance) P-C4' energy: -71.676 flat angles C4'-P-C4' energy: -81.904 flat angles P-C4'-P energy: -52.783 tors. eta vs tors. theta energy: -95.959 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1179.074960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.074960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.074960 (E_RNA) where: Base-Base interactions energy: -705.631 where: short stacking energy: -317.055 Base-Backbone interact. energy: -2.419 local terms energy: -336.024926 where: bonds (distance) C4'-P energy: -66.651 bonds (distance) P-C4' energy: -53.111 flat angles C4'-P-C4' energy: -77.349 flat angles P-C4'-P energy: -50.909 tors. eta vs tors. theta energy: -88.005 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1048.978221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.978221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.578221 (E_RNA) where: Base-Base interactions energy: -635.340 where: short stacking energy: -264.476 Base-Backbone interact. energy: -1.103 local terms energy: -317.135037 where: bonds (distance) C4'-P energy: -67.105 bonds (distance) P-C4' energy: -64.143 flat angles C4'-P-C4' energy: -63.216 flat angles P-C4'-P energy: -47.270 tors. eta vs tors. theta energy: -75.401 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -918.443605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.443605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.843605 (E_RNA) where: Base-Base interactions energy: -531.338 where: short stacking energy: -222.415 Base-Backbone interact. energy: -1.014 local terms energy: -283.492170 where: bonds (distance) C4'-P energy: -54.022 bonds (distance) P-C4' energy: -64.586 flat angles C4'-P-C4' energy: -67.111 flat angles P-C4'-P energy: -40.719 tors. eta vs tors. theta energy: -57.054 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -929.002025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.002025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.002025 (E_RNA) where: Base-Base interactions energy: -548.922 where: short stacking energy: -223.216 Base-Backbone interact. energy: 1.745 local terms energy: -273.825084 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -57.128 flat angles C4'-P-C4' energy: -62.041 flat angles P-C4'-P energy: -47.908 tors. eta vs tors. theta energy: -57.063 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -814.504374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.504374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.904374 (E_RNA) where: Base-Base interactions energy: -452.602 where: short stacking energy: -206.434 Base-Backbone interact. energy: 1.531 local terms energy: -251.832932 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -67.554 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -54.481 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -848.400423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.400423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.000423 (E_RNA) where: Base-Base interactions energy: -465.857 where: short stacking energy: -187.985 Base-Backbone interact. energy: -2.305 local terms energy: -230.837533 where: bonds (distance) C4'-P energy: -56.640 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -793.798966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.798966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.398966 (E_RNA) where: Base-Base interactions energy: -451.256 where: short stacking energy: -188.063 Base-Backbone interact. energy: -1.106 local terms energy: -210.036563 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -60.144 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -30.922 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1338.843651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.843651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.643651 (E_RNA) where: Base-Base interactions energy: -868.122 where: short stacking energy: -353.480 Base-Backbone interact. energy: 0.322 local terms energy: -355.843573 where: bonds (distance) C4'-P energy: -68.442 bonds (distance) P-C4' energy: -69.332 flat angles C4'-P-C4' energy: -73.992 flat angles P-C4'-P energy: -48.152 tors. eta vs tors. theta energy: -95.925 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1246.377850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.377850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.777850 (E_RNA) where: Base-Base interactions energy: -800.452 where: short stacking energy: -336.465 Base-Backbone interact. energy: 4.328 local terms energy: -338.653997 where: bonds (distance) C4'-P energy: -60.688 bonds (distance) P-C4' energy: -61.571 flat angles C4'-P-C4' energy: -79.513 flat angles P-C4'-P energy: -47.863 tors. eta vs tors. theta energy: -89.020 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1204.929729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.929729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.729729 (E_RNA) where: Base-Base interactions energy: -766.960 where: short stacking energy: -321.632 Base-Backbone interact. energy: -0.932 local terms energy: -357.836786 where: bonds (distance) C4'-P energy: -66.031 bonds (distance) P-C4' energy: -69.331 flat angles C4'-P-C4' energy: -69.137 flat angles P-C4'-P energy: -63.893 tors. eta vs tors. theta energy: -89.445 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1127.429074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.429074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.429074 (E_RNA) where: Base-Base interactions energy: -665.611 where: short stacking energy: -281.626 Base-Backbone interact. energy: -0.262 local terms energy: -326.556118 where: bonds (distance) C4'-P energy: -68.928 bonds (distance) P-C4' energy: -69.430 flat angles C4'-P-C4' energy: -74.644 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -79.683 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1031.930348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.930348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.530348 (E_RNA) where: Base-Base interactions energy: -655.757 where: short stacking energy: -274.398 Base-Backbone interact. energy: -0.751 local terms energy: -289.022341 where: bonds (distance) C4'-P energy: -60.977 bonds (distance) P-C4' energy: -64.528 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -75.228 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -940.238867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.238867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.438867 (E_RNA) where: Base-Base interactions energy: -530.829 where: short stacking energy: -232.295 Base-Backbone interact. energy: 0.305 local terms energy: -308.914963 where: bonds (distance) C4'-P energy: -68.934 bonds (distance) P-C4' energy: -61.166 flat angles C4'-P-C4' energy: -73.493 flat angles P-C4'-P energy: -46.372 tors. eta vs tors. theta energy: -58.949 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -939.195803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.195803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.595803 (E_RNA) where: Base-Base interactions energy: -548.904 where: short stacking energy: -242.790 Base-Backbone interact. energy: 1.607 local terms energy: -280.297991 where: bonds (distance) C4'-P energy: -58.294 bonds (distance) P-C4' energy: -53.499 flat angles C4'-P-C4' energy: -70.229 flat angles P-C4'-P energy: -49.683 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -770.848842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.848842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.648842 (E_RNA) where: Base-Base interactions energy: -403.788 where: short stacking energy: -190.185 Base-Backbone interact. energy: -0.191 local terms energy: -260.669340 where: bonds (distance) C4'-P energy: -53.232 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -64.907 flat angles P-C4'-P energy: -43.240 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -831.001077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.001077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.601077 (E_RNA) where: Base-Base interactions energy: -476.308 where: short stacking energy: -190.388 Base-Backbone interact. energy: -0.988 local terms energy: -213.304925 where: bonds (distance) C4'-P energy: -53.969 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -54.766 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -32.352 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -755.827848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.827848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.627848 (E_RNA) where: Base-Base interactions energy: -407.293 where: short stacking energy: -171.130 Base-Backbone interact. energy: -0.925 local terms energy: -223.410617 where: bonds (distance) C4'-P energy: -58.889 bonds (distance) P-C4' energy: -58.658 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -28.695 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1326.556512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.556512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.356512 (E_RNA) where: Base-Base interactions energy: -827.964 where: short stacking energy: -341.559 Base-Backbone interact. energy: -0.359 local terms energy: -383.032977 where: bonds (distance) C4'-P energy: -70.788 bonds (distance) P-C4' energy: -77.630 flat angles C4'-P-C4' energy: -75.262 flat angles P-C4'-P energy: -58.468 tors. eta vs tors. theta energy: -100.885 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1298.096829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.096829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.296829 (E_RNA) where: Base-Base interactions energy: -836.369 where: short stacking energy: -328.569 Base-Backbone interact. energy: 2.561 local terms energy: -354.488541 where: bonds (distance) C4'-P energy: -70.402 bonds (distance) P-C4' energy: -63.135 flat angles C4'-P-C4' energy: -76.118 flat angles P-C4'-P energy: -54.173 tors. eta vs tors. theta energy: -90.660 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1217.611423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.611423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.611423 (E_RNA) where: Base-Base interactions energy: -786.345 where: short stacking energy: -333.088 Base-Backbone interact. energy: -0.875 local terms energy: -349.390862 where: bonds (distance) C4'-P energy: -71.509 bonds (distance) P-C4' energy: -64.299 flat angles C4'-P-C4' energy: -75.246 flat angles P-C4'-P energy: -48.531 tors. eta vs tors. theta energy: -89.806 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1122.781983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.781983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.981983 (E_RNA) where: Base-Base interactions energy: -641.793 where: short stacking energy: -273.958 Base-Backbone interact. energy: 0.124 local terms energy: -344.313062 where: bonds (distance) C4'-P energy: -69.209 bonds (distance) P-C4' energy: -73.320 flat angles C4'-P-C4' energy: -73.414 flat angles P-C4'-P energy: -45.272 tors. eta vs tors. theta energy: -83.098 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1069.516685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.516685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.516685 (E_RNA) where: Base-Base interactions energy: -668.950 where: short stacking energy: -299.263 Base-Backbone interact. energy: -0.678 local terms energy: -309.887987 where: bonds (distance) C4'-P energy: -60.481 bonds (distance) P-C4' energy: -61.801 flat angles C4'-P-C4' energy: -69.490 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -79.364 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -969.562894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.562894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.162894 (E_RNA) where: Base-Base interactions energy: -566.236 where: short stacking energy: -242.174 Base-Backbone interact. energy: 0.504 local terms energy: -290.430328 where: bonds (distance) C4'-P energy: -55.504 bonds (distance) P-C4' energy: -70.962 flat angles C4'-P-C4' energy: -69.504 flat angles P-C4'-P energy: -42.334 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -930.311150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.311150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.711150 (E_RNA) where: Base-Base interactions energy: -535.013 where: short stacking energy: -226.990 Base-Backbone interact. energy: -0.556 local terms energy: -301.142715 where: bonds (distance) C4'-P energy: -59.837 bonds (distance) P-C4' energy: -58.396 flat angles C4'-P-C4' energy: -73.950 flat angles P-C4'-P energy: -45.946 tors. eta vs tors. theta energy: -63.014 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -843.809383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.809383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.209383 (E_RNA) where: Base-Base interactions energy: -456.313 where: short stacking energy: -189.262 Base-Backbone interact. energy: -0.937 local terms energy: -238.959594 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -59.588 flat angles C4'-P-C4' energy: -65.860 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -745.398312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.398312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.998312 (E_RNA) where: Base-Base interactions energy: -394.694 where: short stacking energy: -176.280 Base-Backbone interact. energy: 1.448 local terms energy: -247.752112 where: bonds (distance) C4'-P energy: -52.058 bonds (distance) P-C4' energy: -69.039 flat angles C4'-P-C4' energy: -61.905 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -27.222 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -752.898700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.898700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.898700 (E_RNA) where: Base-Base interactions energy: -402.045 where: short stacking energy: -166.792 Base-Backbone interact. energy: -1.034 local terms energy: -214.819553 where: bonds (distance) C4'-P energy: -56.480 bonds (distance) P-C4' energy: -62.503 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1327.756246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.756246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.356246 (E_RNA) where: Base-Base interactions energy: -842.557 where: short stacking energy: -354.039 Base-Backbone interact. energy: -1.305 local terms energy: -370.494740 where: bonds (distance) C4'-P energy: -72.634 bonds (distance) P-C4' energy: -76.295 flat angles C4'-P-C4' energy: -75.221 flat angles P-C4'-P energy: -53.901 tors. eta vs tors. theta energy: -92.445 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1302.803785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.803785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.203785 (E_RNA) where: Base-Base interactions energy: -849.906 where: short stacking energy: -330.175 Base-Backbone interact. energy: 0.871 local terms energy: -342.168851 where: bonds (distance) C4'-P energy: -69.251 bonds (distance) P-C4' energy: -71.784 flat angles C4'-P-C4' energy: -62.524 flat angles P-C4'-P energy: -44.981 tors. eta vs tors. theta energy: -93.630 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1247.377932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.377932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.377932 (E_RNA) where: Base-Base interactions energy: -803.581 where: short stacking energy: -346.603 Base-Backbone interact. energy: -1.975 local terms energy: -360.822364 where: bonds (distance) C4'-P energy: -72.506 bonds (distance) P-C4' energy: -59.838 flat angles C4'-P-C4' energy: -81.799 flat angles P-C4'-P energy: -49.067 tors. eta vs tors. theta energy: -97.612 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1113.684540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.684540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.084540 (E_RNA) where: Base-Base interactions energy: -637.897 where: short stacking energy: -294.396 Base-Backbone interact. energy: -0.145 local terms energy: -337.042393 where: bonds (distance) C4'-P energy: -64.774 bonds (distance) P-C4' energy: -68.631 flat angles C4'-P-C4' energy: -67.742 flat angles P-C4'-P energy: -50.872 tors. eta vs tors. theta energy: -85.023 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1101.445267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.445267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.245267 (E_RNA) where: Base-Base interactions energy: -700.803 where: short stacking energy: -267.181 Base-Backbone interact. energy: -1.122 local terms energy: -293.319732 where: bonds (distance) C4'-P energy: -56.046 bonds (distance) P-C4' energy: -55.458 flat angles C4'-P-C4' energy: -63.869 flat angles P-C4'-P energy: -42.937 tors. eta vs tors. theta energy: -75.011 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -957.526915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.526915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.126915 (E_RNA) where: Base-Base interactions energy: -544.857 where: short stacking energy: -241.348 Base-Backbone interact. energy: 1.819 local terms energy: -301.088843 where: bonds (distance) C4'-P energy: -61.962 bonds (distance) P-C4' energy: -70.601 flat angles C4'-P-C4' energy: -65.745 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -69.629 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -913.652728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.652728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.852728 (E_RNA) where: Base-Base interactions energy: -528.603 where: short stacking energy: -237.328 Base-Backbone interact. energy: -0.007 local terms energy: -284.242893 where: bonds (distance) C4'-P energy: -59.015 bonds (distance) P-C4' energy: -56.747 flat angles C4'-P-C4' energy: -70.716 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -61.415 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -854.519545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.519545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.719545 (E_RNA) where: Base-Base interactions energy: -444.733 where: short stacking energy: -189.116 Base-Backbone interact. energy: -2.414 local terms energy: -261.573381 where: bonds (distance) C4'-P energy: -62.927 bonds (distance) P-C4' energy: -55.912 flat angles C4'-P-C4' energy: -56.352 flat angles P-C4'-P energy: -38.128 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -755.201339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.201339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.401339 (E_RNA) where: Base-Base interactions energy: -416.244 where: short stacking energy: -194.760 Base-Backbone interact. energy: 1.049 local terms energy: -230.205755 where: bonds (distance) C4'-P energy: -62.731 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -62.728 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -825.503298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.503298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.503298 (E_RNA) where: Base-Base interactions energy: -445.940 where: short stacking energy: -187.557 Base-Backbone interact. energy: -0.275 local terms energy: -244.287742 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -60.917 flat angles C4'-P-C4' energy: -61.563 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1321.377548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.377548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.377548 (E_RNA) where: Base-Base interactions energy: -848.105 where: short stacking energy: -346.045 Base-Backbone interact. energy: -1.665 local terms energy: -363.607843 where: bonds (distance) C4'-P energy: -73.828 bonds (distance) P-C4' energy: -66.062 flat angles C4'-P-C4' energy: -74.585 flat angles P-C4'-P energy: -54.459 tors. eta vs tors. theta energy: -94.674 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1239.257928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.257928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.457928 (E_RNA) where: Base-Base interactions energy: -791.350 where: short stacking energy: -331.116 Base-Backbone interact. energy: -1.514 local terms energy: -363.593851 where: bonds (distance) C4'-P energy: -64.883 bonds (distance) P-C4' energy: -80.590 flat angles C4'-P-C4' energy: -73.898 flat angles P-C4'-P energy: -45.830 tors. eta vs tors. theta energy: -98.392 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1271.928102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.928102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.328102 (E_RNA) where: Base-Base interactions energy: -819.142 where: short stacking energy: -311.760 Base-Backbone interact. energy: 3.700 local terms energy: -344.886450 where: bonds (distance) C4'-P energy: -69.431 bonds (distance) P-C4' energy: -68.941 flat angles C4'-P-C4' energy: -73.557 flat angles P-C4'-P energy: -43.935 tors. eta vs tors. theta energy: -89.023 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1144.569391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.569391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.969391 (E_RNA) where: Base-Base interactions energy: -716.870 where: short stacking energy: -315.809 Base-Backbone interact. energy: 2.478 local terms energy: -327.577345 where: bonds (distance) C4'-P energy: -61.253 bonds (distance) P-C4' energy: -63.707 flat angles C4'-P-C4' energy: -74.281 flat angles P-C4'-P energy: -42.996 tors. eta vs tors. theta energy: -85.340 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1062.197161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.197161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.797161 (E_RNA) where: Base-Base interactions energy: -626.616 where: short stacking energy: -250.468 Base-Backbone interact. energy: -0.268 local terms energy: -294.913006 where: bonds (distance) C4'-P energy: -61.773 bonds (distance) P-C4' energy: -66.840 flat angles C4'-P-C4' energy: -64.222 flat angles P-C4'-P energy: -42.847 tors. eta vs tors. theta energy: -59.231 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -917.377953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.377953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.977953 (E_RNA) where: Base-Base interactions energy: -528.001 where: short stacking energy: -237.862 Base-Backbone interact. energy: 4.583 local terms energy: -280.559185 where: bonds (distance) C4'-P energy: -54.058 bonds (distance) P-C4' energy: -58.489 flat angles C4'-P-C4' energy: -69.723 flat angles P-C4'-P energy: -42.174 tors. eta vs tors. theta energy: -56.117 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -897.591508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.591508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.591508 (E_RNA) where: Base-Base interactions energy: -521.537 where: short stacking energy: -224.939 Base-Backbone interact. energy: -0.922 local terms energy: -267.132483 where: bonds (distance) C4'-P energy: -55.106 bonds (distance) P-C4' energy: -64.219 flat angles C4'-P-C4' energy: -63.258 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -55.511 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -892.485755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.485755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.085755 (E_RNA) where: Base-Base interactions energy: -485.686 where: short stacking energy: -215.263 Base-Backbone interact. energy: -1.801 local terms energy: -255.599249 where: bonds (distance) C4'-P energy: -66.087 bonds (distance) P-C4' energy: -59.929 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -45.155 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -742.452493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.452493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.052493 (E_RNA) where: Base-Base interactions energy: -402.462 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.885 local terms energy: -225.706165 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -56.260 flat angles C4'-P-C4' energy: -64.364 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -29.661 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -813.348182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.348182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.148182 (E_RNA) where: Base-Base interactions energy: -437.384 where: short stacking energy: -206.131 Base-Backbone interact. energy: -1.586 local terms energy: -232.178177 where: bonds (distance) C4'-P energy: -56.968 bonds (distance) P-C4' energy: -61.986 flat angles C4'-P-C4' energy: -50.066 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1314.511001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.511001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.311001 (E_RNA) where: Base-Base interactions energy: -860.277 where: short stacking energy: -336.605 Base-Backbone interact. energy: 4.382 local terms energy: -352.416368 where: bonds (distance) C4'-P energy: -67.183 bonds (distance) P-C4' energy: -66.021 flat angles C4'-P-C4' energy: -71.394 flat angles P-C4'-P energy: -47.677 tors. eta vs tors. theta energy: -100.142 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1241.483259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.483259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.683259 (E_RNA) where: Base-Base interactions energy: -798.883 where: short stacking energy: -347.980 Base-Backbone interact. energy: -0.523 local terms energy: -359.277170 where: bonds (distance) C4'-P energy: -59.792 bonds (distance) P-C4' energy: -65.815 flat angles C4'-P-C4' energy: -79.151 flat angles P-C4'-P energy: -52.230 tors. eta vs tors. theta energy: -102.289 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1240.610420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.610420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.410420 (E_RNA) where: Base-Base interactions energy: -798.322 where: short stacking energy: -329.505 Base-Backbone interact. energy: 1.055 local terms energy: -328.143994 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -64.145 flat angles C4'-P-C4' energy: -74.975 flat angles P-C4'-P energy: -40.877 tors. eta vs tors. theta energy: -97.284 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1138.288694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.288694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.088694 (E_RNA) where: Base-Base interactions energy: -709.255 where: short stacking energy: -286.717 Base-Backbone interact. energy: -0.512 local terms energy: -322.322393 where: bonds (distance) C4'-P energy: -58.963 bonds (distance) P-C4' energy: -57.732 flat angles C4'-P-C4' energy: -75.436 flat angles P-C4'-P energy: -42.766 tors. eta vs tors. theta energy: -87.426 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1067.837137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.837137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.037137 (E_RNA) where: Base-Base interactions energy: -610.693 where: short stacking energy: -275.274 Base-Backbone interact. energy: -1.069 local terms energy: -319.275486 where: bonds (distance) C4'-P energy: -70.917 bonds (distance) P-C4' energy: -63.273 flat angles C4'-P-C4' energy: -71.636 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -71.084 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -879.177275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.177275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.777275 (E_RNA) where: Base-Base interactions energy: -491.997 where: short stacking energy: -223.740 Base-Backbone interact. energy: -1.399 local terms energy: -272.381035 where: bonds (distance) C4'-P energy: -52.392 bonds (distance) P-C4' energy: -60.839 flat angles C4'-P-C4' energy: -66.429 flat angles P-C4'-P energy: -40.037 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -944.281277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.281277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.081277 (E_RNA) where: Base-Base interactions energy: -515.827 where: short stacking energy: -222.578 Base-Backbone interact. energy: -0.211 local terms energy: -277.043641 where: bonds (distance) C4'-P energy: -67.911 bonds (distance) P-C4' energy: -62.320 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -48.784 tors. eta vs tors. theta energy: -44.007 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -874.302724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.302724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.902724 (E_RNA) where: Base-Base interactions energy: -504.479 where: short stacking energy: -221.884 Base-Backbone interact. energy: -0.992 local terms energy: -255.431931 where: bonds (distance) C4'-P energy: -58.937 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -51.646 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -840.808323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.808323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.208323 (E_RNA) where: Base-Base interactions energy: -449.227 where: short stacking energy: -185.669 Base-Backbone interact. energy: -0.811 local terms energy: -252.170375 where: bonds (distance) C4'-P energy: -60.092 bonds (distance) P-C4' energy: -64.812 flat angles C4'-P-C4' energy: -60.336 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -701.546987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.546987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.746987 (E_RNA) where: Base-Base interactions energy: -385.603 where: short stacking energy: -164.956 Base-Backbone interact. energy: 1.289 local terms energy: -207.432123 where: bonds (distance) C4'-P energy: -52.191 bonds (distance) P-C4' energy: -59.268 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1334.680486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.680486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.480486 (E_RNA) where: Base-Base interactions energy: -854.971 where: short stacking energy: -336.645 Base-Backbone interact. energy: -1.686 local terms energy: -362.823361 where: bonds (distance) C4'-P energy: -59.827 bonds (distance) P-C4' energy: -67.508 flat angles C4'-P-C4' energy: -78.824 flat angles P-C4'-P energy: -53.376 tors. eta vs tors. theta energy: -103.288 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1267.242118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.242118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.842118 (E_RNA) where: Base-Base interactions energy: -816.252 where: short stacking energy: -344.071 Base-Backbone interact. energy: -1.262 local terms energy: -372.328411 where: bonds (distance) C4'-P energy: -61.198 bonds (distance) P-C4' energy: -75.082 flat angles C4'-P-C4' energy: -72.975 flat angles P-C4'-P energy: -62.682 tors. eta vs tors. theta energy: -100.392 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1213.593402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.593402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.393402 (E_RNA) where: Base-Base interactions energy: -754.231 where: short stacking energy: -301.271 Base-Backbone interact. energy: 1.809 local terms energy: -345.971139 where: bonds (distance) C4'-P energy: -68.556 bonds (distance) P-C4' energy: -70.701 flat angles C4'-P-C4' energy: -72.471 flat angles P-C4'-P energy: -44.861 tors. eta vs tors. theta energy: -89.382 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1185.973640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.973640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.573640 (E_RNA) where: Base-Base interactions energy: -744.778 where: short stacking energy: -298.336 Base-Backbone interact. energy: 1.239 local terms energy: -329.034871 where: bonds (distance) C4'-P energy: -69.398 bonds (distance) P-C4' energy: -67.819 flat angles C4'-P-C4' energy: -61.388 flat angles P-C4'-P energy: -46.940 tors. eta vs tors. theta energy: -83.490 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1040.279857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.279857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.479857 (E_RNA) where: Base-Base interactions energy: -593.258 where: short stacking energy: -242.387 Base-Backbone interact. energy: -2.311 local terms energy: -307.910901 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -70.879 flat angles C4'-P-C4' energy: -76.964 flat angles P-C4'-P energy: -45.748 tors. eta vs tors. theta energy: -67.454 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -981.634511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.634511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.834511 (E_RNA) where: Base-Base interactions energy: -542.898 where: short stacking energy: -245.935 Base-Backbone interact. energy: -0.278 local terms energy: -292.657807 where: bonds (distance) C4'-P energy: -63.458 bonds (distance) P-C4' energy: -69.593 flat angles C4'-P-C4' energy: -56.507 flat angles P-C4'-P energy: -39.943 tors. eta vs tors. theta energy: -63.157 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -875.954130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.954130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.754130 (E_RNA) where: Base-Base interactions energy: -497.294 where: short stacking energy: -217.719 Base-Backbone interact. energy: -0.168 local terms energy: -263.291917 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -59.982 flat angles C4'-P-C4' energy: -67.683 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -881.399285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.399285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.399285 (E_RNA) where: Base-Base interactions energy: -495.172 where: short stacking energy: -202.287 Base-Backbone interact. energy: -0.052 local terms energy: -251.175144 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -55.363 flat angles C4'-P-C4' energy: -68.464 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -865.416243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.416243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.816243 (E_RNA) where: Base-Base interactions energy: -499.243 where: short stacking energy: -220.586 Base-Backbone interact. energy: -1.114 local terms energy: -253.460062 where: bonds (distance) C4'-P energy: -64.078 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -70.682 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -721.375166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.375166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.575166 (E_RNA) where: Base-Base interactions energy: -399.688 where: short stacking energy: -163.269 Base-Backbone interact. energy: -1.163 local terms energy: -210.723929 where: bonds (distance) C4'-P energy: -53.997 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1333.952710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.952710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.152710 (E_RNA) where: Base-Base interactions energy: -844.300 where: short stacking energy: -333.306 Base-Backbone interact. energy: -2.668 local terms energy: -377.184796 where: bonds (distance) C4'-P energy: -68.765 bonds (distance) P-C4' energy: -75.156 flat angles C4'-P-C4' energy: -80.254 flat angles P-C4'-P energy: -54.277 tors. eta vs tors. theta energy: -98.733 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1252.249970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.249970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.449970 (E_RNA) where: Base-Base interactions energy: -820.648 where: short stacking energy: -350.971 Base-Backbone interact. energy: -0.538 local terms energy: -357.264037 where: bonds (distance) C4'-P energy: -69.232 bonds (distance) P-C4' energy: -73.716 flat angles C4'-P-C4' energy: -69.129 flat angles P-C4'-P energy: -44.467 tors. eta vs tors. theta energy: -100.720 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1214.430369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.430369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.230369 (E_RNA) where: Base-Base interactions energy: -757.275 where: short stacking energy: -317.576 Base-Backbone interact. energy: -2.311 local terms energy: -339.644716 where: bonds (distance) C4'-P energy: -72.612 bonds (distance) P-C4' energy: -63.568 flat angles C4'-P-C4' energy: -74.980 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -91.586 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1187.610793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.610793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.210793 (E_RNA) where: Base-Base interactions energy: -734.208 where: short stacking energy: -297.268 Base-Backbone interact. energy: 0.663 local terms energy: -340.665732 where: bonds (distance) C4'-P energy: -61.892 bonds (distance) P-C4' energy: -66.123 flat angles C4'-P-C4' energy: -73.284 flat angles P-C4'-P energy: -49.786 tors. eta vs tors. theta energy: -89.582 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1070.573628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.573628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.373628 (E_RNA) where: Base-Base interactions energy: -609.056 where: short stacking energy: -268.833 Base-Backbone interact. energy: -2.387 local terms energy: -316.930781 where: bonds (distance) C4'-P energy: -69.330 bonds (distance) P-C4' energy: -66.415 flat angles C4'-P-C4' energy: -60.066 flat angles P-C4'-P energy: -48.753 tors. eta vs tors. theta energy: -72.367 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -956.176056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.176056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.976056 (E_RNA) where: Base-Base interactions energy: -553.851 where: short stacking energy: -237.907 Base-Backbone interact. energy: 1.791 local terms energy: -252.916025 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -62.584 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -53.153 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -894.595699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.595699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.395699 (E_RNA) where: Base-Base interactions energy: -505.064 where: short stacking energy: -213.901 Base-Backbone interact. energy: 0.132 local terms energy: -247.463709 where: bonds (distance) C4'-P energy: -53.165 bonds (distance) P-C4' energy: -57.066 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -830.275109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.275109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.275109 (E_RNA) where: Base-Base interactions energy: -458.774 where: short stacking energy: -197.355 Base-Backbone interact. energy: 1.138 local terms energy: -264.639123 where: bonds (distance) C4'-P energy: -58.801 bonds (distance) P-C4' energy: -59.460 flat angles C4'-P-C4' energy: -68.054 flat angles P-C4'-P energy: -44.830 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -820.691020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.691020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.891020 (E_RNA) where: Base-Base interactions energy: -473.912 where: short stacking energy: -198.429 Base-Backbone interact. energy: -0.377 local terms energy: -236.602638 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -59.626 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -759.425084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.425084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.625084 (E_RNA) where: Base-Base interactions energy: -417.554 where: short stacking energy: -191.939 Base-Backbone interact. energy: 3.799 local terms energy: -235.870132 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -64.537 flat angles C4'-P-C4' energy: -65.471 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -30.175 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1343.184633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.184633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.984633 (E_RNA) where: Base-Base interactions energy: -849.966 where: short stacking energy: -347.131 Base-Backbone interact. energy: -1.913 local terms energy: -376.105615 where: bonds (distance) C4'-P energy: -68.983 bonds (distance) P-C4' energy: -70.912 flat angles C4'-P-C4' energy: -80.432 flat angles P-C4'-P energy: -55.014 tors. eta vs tors. theta energy: -100.765 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1245.051496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.051496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.851496 (E_RNA) where: Base-Base interactions energy: -761.038 where: short stacking energy: -326.990 Base-Backbone interact. energy: -1.643 local terms energy: -367.170982 where: bonds (distance) C4'-P energy: -70.232 bonds (distance) P-C4' energy: -69.015 flat angles C4'-P-C4' energy: -83.790 flat angles P-C4'-P energy: -43.241 tors. eta vs tors. theta energy: -100.894 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1214.462084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.462084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.862084 (E_RNA) where: Base-Base interactions energy: -789.069 where: short stacking energy: -318.406 Base-Backbone interact. energy: -1.585 local terms energy: -348.207981 where: bonds (distance) C4'-P energy: -51.601 bonds (distance) P-C4' energy: -74.441 flat angles C4'-P-C4' energy: -78.712 flat angles P-C4'-P energy: -53.648 tors. eta vs tors. theta energy: -89.806 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1195.837659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.837659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.037659 (E_RNA) where: Base-Base interactions energy: -752.073 where: short stacking energy: -318.354 Base-Backbone interact. energy: -0.175 local terms energy: -333.789172 where: bonds (distance) C4'-P energy: -64.006 bonds (distance) P-C4' energy: -63.258 flat angles C4'-P-C4' energy: -70.167 flat angles P-C4'-P energy: -46.393 tors. eta vs tors. theta energy: -89.965 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1088.724714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.724714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.524714 (E_RNA) where: Base-Base interactions energy: -635.268 where: short stacking energy: -283.980 Base-Backbone interact. energy: -1.139 local terms energy: -310.118152 where: bonds (distance) C4'-P energy: -55.760 bonds (distance) P-C4' energy: -59.225 flat angles C4'-P-C4' energy: -68.034 flat angles P-C4'-P energy: -41.742 tors. eta vs tors. theta energy: -85.358 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -999.129023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.129023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.729023 (E_RNA) where: Base-Base interactions energy: -548.332 where: short stacking energy: -241.595 Base-Backbone interact. energy: -1.144 local terms energy: -300.252975 where: bonds (distance) C4'-P energy: -70.549 bonds (distance) P-C4' energy: -60.869 flat angles C4'-P-C4' energy: -64.948 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -62.017 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -976.306998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.306998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.106998 (E_RNA) where: Base-Base interactions energy: -556.051 where: short stacking energy: -238.262 Base-Backbone interact. energy: -1.375 local terms energy: -276.681257 where: bonds (distance) C4'-P energy: -68.013 bonds (distance) P-C4' energy: -59.654 flat angles C4'-P-C4' energy: -62.166 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -61.817 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -794.121570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.121570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.521570 (E_RNA) where: Base-Base interactions energy: -432.062 where: short stacking energy: -199.987 Base-Backbone interact. energy: -0.807 local terms energy: -249.653464 where: bonds (distance) C4'-P energy: -58.025 bonds (distance) P-C4' energy: -54.622 flat angles C4'-P-C4' energy: -64.525 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -846.002055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.002055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.002055 (E_RNA) where: Base-Base interactions energy: -488.811 where: short stacking energy: -224.369 Base-Backbone interact. energy: 4.135 local terms energy: -253.325876 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -42.502 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -712.273118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.273118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.273118 (E_RNA) where: Base-Base interactions energy: -387.630 where: short stacking energy: -172.013 Base-Backbone interact. energy: -1.678 local terms energy: -214.965090 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -32.461 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1338.898648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.898648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.898648 (E_RNA) where: Base-Base interactions energy: -863.150 where: short stacking energy: -355.471 Base-Backbone interact. energy: -1.132 local terms energy: -357.616539 where: bonds (distance) C4'-P energy: -61.973 bonds (distance) P-C4' energy: -63.110 flat angles C4'-P-C4' energy: -76.946 flat angles P-C4'-P energy: -54.520 tors. eta vs tors. theta energy: -101.067 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1251.224323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.224323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.624323 (E_RNA) where: Base-Base interactions energy: -782.562 where: short stacking energy: -333.617 Base-Backbone interact. energy: -0.175 local terms energy: -356.886700 where: bonds (distance) C4'-P energy: -69.463 bonds (distance) P-C4' energy: -66.801 flat angles C4'-P-C4' energy: -66.576 flat angles P-C4'-P energy: -51.833 tors. eta vs tors. theta energy: -102.214 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1208.830123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.830123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.030123 (E_RNA) where: Base-Base interactions energy: -792.643 where: short stacking energy: -326.089 Base-Backbone interact. energy: -1.916 local terms energy: -331.470984 where: bonds (distance) C4'-P energy: -51.495 bonds (distance) P-C4' energy: -66.696 flat angles C4'-P-C4' energy: -73.930 flat angles P-C4'-P energy: -44.519 tors. eta vs tors. theta energy: -94.831 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1192.346608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.346608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.946608 (E_RNA) where: Base-Base interactions energy: -773.111 where: short stacking energy: -310.867 Base-Backbone interact. energy: 0.540 local terms energy: -315.376159 where: bonds (distance) C4'-P energy: -64.037 bonds (distance) P-C4' energy: -55.072 flat angles C4'-P-C4' energy: -66.857 flat angles P-C4'-P energy: -43.937 tors. eta vs tors. theta energy: -85.472 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1037.398089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.398089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.398089 (E_RNA) where: Base-Base interactions energy: -580.333 where: short stacking energy: -267.898 Base-Backbone interact. energy: -2.249 local terms energy: -310.815520 where: bonds (distance) C4'-P energy: -65.094 bonds (distance) P-C4' energy: -69.679 flat angles C4'-P-C4' energy: -68.007 flat angles P-C4'-P energy: -44.183 tors. eta vs tors. theta energy: -63.853 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -986.912031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.912031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.312031 (E_RNA) where: Base-Base interactions energy: -551.313 where: short stacking energy: -243.895 Base-Backbone interact. energy: -0.007 local terms energy: -287.991788 where: bonds (distance) C4'-P energy: -64.372 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -68.532 flat angles P-C4'-P energy: -43.873 tors. eta vs tors. theta energy: -55.816 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -952.254533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.254533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.054533 (E_RNA) where: Base-Base interactions energy: -555.219 where: short stacking energy: -238.556 Base-Backbone interact. energy: -0.069 local terms energy: -254.766284 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -62.155 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -802.277762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.277762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.477762 (E_RNA) where: Base-Base interactions energy: -427.187 where: short stacking energy: -161.554 Base-Backbone interact. energy: 0.048 local terms energy: -247.339222 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -65.804 flat angles C4'-P-C4' energy: -66.330 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -832.246512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.246512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.246512 (E_RNA) where: Base-Base interactions energy: -490.161 where: short stacking energy: -203.654 Base-Backbone interact. energy: -1.292 local terms energy: -232.793008 where: bonds (distance) C4'-P energy: -53.810 bonds (distance) P-C4' energy: -53.899 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -725.682403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.682403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.482403 (E_RNA) where: Base-Base interactions energy: -372.732 where: short stacking energy: -145.999 Base-Backbone interact. energy: -1.111 local terms energy: -236.639942 where: bonds (distance) C4'-P energy: -62.613 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -55.271 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -28.728 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1325.592434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.592434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.392434 (E_RNA) where: Base-Base interactions energy: -851.058 where: short stacking energy: -349.231 Base-Backbone interact. energy: -0.867 local terms energy: -358.468130 where: bonds (distance) C4'-P energy: -58.285 bonds (distance) P-C4' energy: -68.367 flat angles C4'-P-C4' energy: -81.601 flat angles P-C4'-P energy: -55.132 tors. eta vs tors. theta energy: -95.083 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1263.190987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.190987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.990987 (E_RNA) where: Base-Base interactions energy: -792.437 where: short stacking energy: -330.543 Base-Backbone interact. energy: -4.109 local terms energy: -351.444644 where: bonds (distance) C4'-P energy: -67.647 bonds (distance) P-C4' energy: -63.451 flat angles C4'-P-C4' energy: -71.804 flat angles P-C4'-P energy: -50.083 tors. eta vs tors. theta energy: -98.460 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1197.204930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.204930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.204930 (E_RNA) where: Base-Base interactions energy: -774.132 where: short stacking energy: -318.942 Base-Backbone interact. energy: -1.274 local terms energy: -340.799415 where: bonds (distance) C4'-P energy: -60.904 bonds (distance) P-C4' energy: -73.438 flat angles C4'-P-C4' energy: -65.646 flat angles P-C4'-P energy: -50.793 tors. eta vs tors. theta energy: -90.018 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1202.864637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.864637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.664637 (E_RNA) where: Base-Base interactions energy: -756.966 where: short stacking energy: -301.024 Base-Backbone interact. energy: 3.041 local terms energy: -333.740094 where: bonds (distance) C4'-P energy: -60.052 bonds (distance) P-C4' energy: -59.323 flat angles C4'-P-C4' energy: -79.632 flat angles P-C4'-P energy: -46.654 tors. eta vs tors. theta energy: -88.078 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1056.284522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.284522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.284522 (E_RNA) where: Base-Base interactions energy: -606.258 where: short stacking energy: -263.834 Base-Backbone interact. energy: -1.710 local terms energy: -304.316348 where: bonds (distance) C4'-P energy: -64.123 bonds (distance) P-C4' energy: -73.877 flat angles C4'-P-C4' energy: -69.286 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -64.169 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1022.288216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.288216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.488216 (E_RNA) where: Base-Base interactions energy: -583.377 where: short stacking energy: -249.024 Base-Backbone interact. energy: 0.678 local terms energy: -293.789347 where: bonds (distance) C4'-P energy: -57.205 bonds (distance) P-C4' energy: -61.483 flat angles C4'-P-C4' energy: -62.139 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -74.584 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -931.748473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.748473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.748473 (E_RNA) where: Base-Base interactions energy: -529.259 where: short stacking energy: -235.230 Base-Backbone interact. energy: -0.311 local terms energy: -258.178483 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -65.274 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -55.761 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -891.163788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.163788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.363788 (E_RNA) where: Base-Base interactions energy: -494.176 where: short stacking energy: -214.702 Base-Backbone interact. energy: -0.343 local terms energy: -286.845215 where: bonds (distance) C4'-P energy: -60.051 bonds (distance) P-C4' energy: -62.461 flat angles C4'-P-C4' energy: -67.295 flat angles P-C4'-P energy: -44.179 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -782.791147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.791147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.591147 (E_RNA) where: Base-Base interactions energy: -411.974 where: short stacking energy: -198.629 Base-Backbone interact. energy: 2.681 local terms energy: -249.297562 where: bonds (distance) C4'-P energy: -59.306 bonds (distance) P-C4' energy: -56.092 flat angles C4'-P-C4' energy: -55.049 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -740.709279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.709279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.709279 (E_RNA) where: Base-Base interactions energy: -418.043 where: short stacking energy: -185.178 Base-Backbone interact. energy: 0.282 local terms energy: -214.948956 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -58.923 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1311.982583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.982583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.782583 (E_RNA) where: Base-Base interactions energy: -831.079 where: short stacking energy: -343.060 Base-Backbone interact. energy: -2.823 local terms energy: -362.880900 where: bonds (distance) C4'-P energy: -68.443 bonds (distance) P-C4' energy: -68.473 flat angles C4'-P-C4' energy: -75.671 flat angles P-C4'-P energy: -58.967 tors. eta vs tors. theta energy: -91.327 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1263.804657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.804657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.604657 (E_RNA) where: Base-Base interactions energy: -784.586 where: short stacking energy: -318.045 Base-Backbone interact. energy: -1.733 local terms energy: -362.285280 where: bonds (distance) C4'-P energy: -68.064 bonds (distance) P-C4' energy: -69.769 flat angles C4'-P-C4' energy: -74.682 flat angles P-C4'-P energy: -54.422 tors. eta vs tors. theta energy: -95.349 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1199.217116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.217116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.217116 (E_RNA) where: Base-Base interactions energy: -775.787 where: short stacking energy: -329.025 Base-Backbone interact. energy: 0.253 local terms energy: -342.682385 where: bonds (distance) C4'-P energy: -63.429 bonds (distance) P-C4' energy: -64.696 flat angles C4'-P-C4' energy: -70.317 flat angles P-C4'-P energy: -54.819 tors. eta vs tors. theta energy: -89.422 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1167.841956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.841956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.041956 (E_RNA) where: Base-Base interactions energy: -744.790 where: short stacking energy: -300.944 Base-Backbone interact. energy: 1.825 local terms energy: -315.076847 where: bonds (distance) C4'-P energy: -66.652 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -68.548 flat angles P-C4'-P energy: -47.143 tors. eta vs tors. theta energy: -84.436 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1057.803157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.803157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.403157 (E_RNA) where: Base-Base interactions energy: -618.487 where: short stacking energy: -270.086 Base-Backbone interact. energy: -2.450 local terms energy: -296.466039 where: bonds (distance) C4'-P energy: -53.321 bonds (distance) P-C4' energy: -65.285 flat angles C4'-P-C4' energy: -70.337 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -70.325 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1004.255302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.255302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.455302 (E_RNA) where: Base-Base interactions energy: -573.789 where: short stacking energy: -254.510 Base-Backbone interact. energy: -1.028 local terms energy: -283.637878 where: bonds (distance) C4'-P energy: -50.554 bonds (distance) P-C4' energy: -58.364 flat angles C4'-P-C4' energy: -63.448 flat angles P-C4'-P energy: -46.447 tors. eta vs tors. theta energy: -64.825 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -916.949003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.949003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.349003 (E_RNA) where: Base-Base interactions energy: -525.050 where: short stacking energy: -228.595 Base-Backbone interact. energy: 3.103 local terms energy: -265.401493 where: bonds (distance) C4'-P energy: -63.940 bonds (distance) P-C4' energy: -61.872 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -54.402 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -928.582523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.582523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.782523 (E_RNA) where: Base-Base interactions energy: -506.729 where: short stacking energy: -235.345 Base-Backbone interact. energy: -1.067 local terms energy: -283.985976 where: bonds (distance) C4'-P energy: -61.350 bonds (distance) P-C4' energy: -69.640 flat angles C4'-P-C4' energy: -63.691 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -53.702 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -782.147668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.147668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.747668 (E_RNA) where: Base-Base interactions energy: -414.708 where: short stacking energy: -183.729 Base-Backbone interact. energy: -0.942 local terms energy: -244.097679 where: bonds (distance) C4'-P energy: -59.030 bonds (distance) P-C4' energy: -53.658 flat angles C4'-P-C4' energy: -60.228 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -745.371703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.371703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.771703 (E_RNA) where: Base-Base interactions energy: -395.869 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.749 local terms energy: -237.153066 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -67.978 flat angles C4'-P-C4' energy: -62.275 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1334.151106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.151106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.151106 (E_RNA) where: Base-Base interactions energy: -851.220 where: short stacking energy: -355.099 Base-Backbone interact. energy: -1.619 local terms energy: -364.311506 where: bonds (distance) C4'-P energy: -70.414 bonds (distance) P-C4' energy: -62.995 flat angles C4'-P-C4' energy: -74.882 flat angles P-C4'-P energy: -54.877 tors. eta vs tors. theta energy: -101.143 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1279.266439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.266439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.866439 (E_RNA) where: Base-Base interactions energy: -815.631 where: short stacking energy: -334.864 Base-Backbone interact. energy: 1.419 local terms energy: -351.653702 where: bonds (distance) C4'-P energy: -64.806 bonds (distance) P-C4' energy: -66.392 flat angles C4'-P-C4' energy: -68.930 flat angles P-C4'-P energy: -56.353 tors. eta vs tors. theta energy: -95.173 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1203.693330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.693330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.893330 (E_RNA) where: Base-Base interactions energy: -771.428 where: short stacking energy: -322.282 Base-Backbone interact. energy: -1.967 local terms energy: -347.498289 where: bonds (distance) C4'-P energy: -62.433 bonds (distance) P-C4' energy: -59.307 flat angles C4'-P-C4' energy: -79.853 flat angles P-C4'-P energy: -53.704 tors. eta vs tors. theta energy: -92.202 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1186.520136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.520136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.920136 (E_RNA) where: Base-Base interactions energy: -747.799 where: short stacking energy: -305.077 Base-Backbone interact. energy: 1.299 local terms energy: -328.419767 where: bonds (distance) C4'-P energy: -59.298 bonds (distance) P-C4' energy: -60.322 flat angles C4'-P-C4' energy: -73.501 flat angles P-C4'-P energy: -51.636 tors. eta vs tors. theta energy: -83.663 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1051.356783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.356783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.956783 (E_RNA) where: Base-Base interactions energy: -611.578 where: short stacking energy: -278.470 Base-Backbone interact. energy: -0.710 local terms energy: -298.668755 where: bonds (distance) C4'-P energy: -53.139 bonds (distance) P-C4' energy: -61.145 flat angles C4'-P-C4' energy: -69.231 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -77.160 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -968.937395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.937395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.137395 (E_RNA) where: Base-Base interactions energy: -542.231 where: short stacking energy: -232.194 Base-Backbone interact. energy: -1.807 local terms energy: -279.100044 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -63.987 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -46.176 tors. eta vs tors. theta energy: -66.601 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -964.174000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.174000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.974000 (E_RNA) where: Base-Base interactions energy: -569.792 where: short stacking energy: -238.933 Base-Backbone interact. energy: -1.694 local terms energy: -250.487750 where: bonds (distance) C4'-P energy: -57.292 bonds (distance) P-C4' energy: -57.411 flat angles C4'-P-C4' energy: -58.550 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -912.519306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.519306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.919306 (E_RNA) where: Base-Base interactions energy: -523.666 where: short stacking energy: -219.034 Base-Backbone interact. energy: 0.221 local terms energy: -259.473890 where: bonds (distance) C4'-P energy: -55.986 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -59.279 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -771.811457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.811457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.411457 (E_RNA) where: Base-Base interactions energy: -422.698 where: short stacking energy: -186.637 Base-Backbone interact. energy: 1.832 local terms energy: -237.545222 where: bonds (distance) C4'-P energy: -64.699 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -44.752 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -715.947060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.947060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.147060 (E_RNA) where: Base-Base interactions energy: -374.158 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.760 local terms energy: -231.229489 where: bonds (distance) C4'-P energy: -53.455 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -55.379 flat angles P-C4'-P energy: -44.818 tors. eta vs tors. theta energy: -24.464 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1311.091813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.091813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.691813 (E_RNA) where: Base-Base interactions energy: -836.351 where: short stacking energy: -339.719 Base-Backbone interact. energy: -0.537 local terms energy: -360.803450 where: bonds (distance) C4'-P energy: -68.739 bonds (distance) P-C4' energy: -66.857 flat angles C4'-P-C4' energy: -72.202 flat angles P-C4'-P energy: -55.619 tors. eta vs tors. theta energy: -97.386 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1270.302365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.302365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.902365 (E_RNA) where: Base-Base interactions energy: -804.995 where: short stacking energy: -319.627 Base-Backbone interact. energy: -3.040 local terms energy: -348.867422 where: bonds (distance) C4'-P energy: -58.682 bonds (distance) P-C4' energy: -69.886 flat angles C4'-P-C4' energy: -79.320 flat angles P-C4'-P energy: -46.960 tors. eta vs tors. theta energy: -94.020 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1222.578294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.578294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.978294 (E_RNA) where: Base-Base interactions energy: -777.175 where: short stacking energy: -319.181 Base-Backbone interact. energy: 2.998 local terms energy: -336.801316 where: bonds (distance) C4'-P energy: -64.173 bonds (distance) P-C4' energy: -63.232 flat angles C4'-P-C4' energy: -66.979 flat angles P-C4'-P energy: -52.642 tors. eta vs tors. theta energy: -89.775 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1165.017071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.017071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.017071 (E_RNA) where: Base-Base interactions energy: -757.765 where: short stacking energy: -305.254 Base-Backbone interact. energy: 1.969 local terms energy: -328.221907 where: bonds (distance) C4'-P energy: -52.821 bonds (distance) P-C4' energy: -74.548 flat angles C4'-P-C4' energy: -64.613 flat angles P-C4'-P energy: -53.634 tors. eta vs tors. theta energy: -82.606 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1061.354297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.354297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.154297 (E_RNA) where: Base-Base interactions energy: -617.462 where: short stacking energy: -254.115 Base-Backbone interact. energy: 0.113 local terms energy: -310.805537 where: bonds (distance) C4'-P energy: -57.986 bonds (distance) P-C4' energy: -60.446 flat angles C4'-P-C4' energy: -66.404 flat angles P-C4'-P energy: -55.011 tors. eta vs tors. theta energy: -70.958 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -989.265606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.265606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.665606 (E_RNA) where: Base-Base interactions energy: -568.502 where: short stacking energy: -256.224 Base-Backbone interact. energy: 0.490 local terms energy: -273.653754 where: bonds (distance) C4'-P energy: -56.252 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -59.448 flat angles P-C4'-P energy: -42.772 tors. eta vs tors. theta energy: -61.638 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -969.959605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.959605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.959605 (E_RNA) where: Base-Base interactions energy: -562.082 where: short stacking energy: -222.096 Base-Backbone interact. energy: -0.226 local terms energy: -272.652045 where: bonds (distance) C4'-P energy: -60.402 bonds (distance) P-C4' energy: -56.846 flat angles C4'-P-C4' energy: -70.630 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: -135.000 (S_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: 66 Temperature: 1.250000 Total energy: -923.865962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.865962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.865962 (E_RNA) where: Base-Base interactions energy: -537.765 where: short stacking energy: -240.007 Base-Backbone interact. energy: -0.841 local terms energy: -241.260372 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -60.814 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -737.490628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.490628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.690628 (E_RNA) where: Base-Base interactions energy: -385.417 where: short stacking energy: -165.795 Base-Backbone interact. energy: 1.977 local terms energy: -244.250807 where: bonds (distance) C4'-P energy: -62.330 bonds (distance) P-C4' energy: -51.117 flat angles C4'-P-C4' energy: -63.883 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -684.075757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.075757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.475757 (E_RNA) where: Base-Base interactions energy: -341.106 where: short stacking energy: -137.115 Base-Backbone interact. energy: 1.352 local terms energy: -232.722334 where: bonds (distance) C4'-P energy: -63.061 bonds (distance) P-C4' energy: -59.213 flat angles C4'-P-C4' energy: -59.799 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -26.097 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1291.277044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.277044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.877044 (E_RNA) where: Base-Base interactions energy: -819.534 where: short stacking energy: -325.538 Base-Backbone interact. energy: -1.209 local terms energy: -357.134084 where: bonds (distance) C4'-P energy: -70.243 bonds (distance) P-C4' energy: -64.521 flat angles C4'-P-C4' energy: -77.916 flat angles P-C4'-P energy: -44.758 tors. eta vs tors. theta energy: -99.696 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1279.813666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.813666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.013666 (E_RNA) where: Base-Base interactions energy: -816.048 where: short stacking energy: -330.391 Base-Backbone interact. energy: -1.281 local terms energy: -352.684729 where: bonds (distance) C4'-P energy: -70.125 bonds (distance) P-C4' energy: -56.139 flat angles C4'-P-C4' energy: -80.304 flat angles P-C4'-P energy: -45.871 tors. eta vs tors. theta energy: -100.245 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1224.741235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.741235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.141235 (E_RNA) where: Base-Base interactions energy: -765.534 where: short stacking energy: -322.307 Base-Backbone interact. energy: 3.606 local terms energy: -351.212976 where: bonds (distance) C4'-P energy: -70.373 bonds (distance) P-C4' energy: -69.768 flat angles C4'-P-C4' energy: -72.502 flat angles P-C4'-P energy: -50.576 tors. eta vs tors. theta energy: -87.994 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1152.615250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.615250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.815250 (E_RNA) where: Base-Base interactions energy: -769.339 where: short stacking energy: -305.156 Base-Backbone interact. energy: 0.085 local terms energy: -309.560910 where: bonds (distance) C4'-P energy: -67.077 bonds (distance) P-C4' energy: -58.467 flat angles C4'-P-C4' energy: -68.317 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -77.244 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1090.707525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.707525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.307525 (E_RNA) where: Base-Base interactions energy: -650.807 where: short stacking energy: -251.434 Base-Backbone interact. energy: 0.912 local terms energy: -300.412241 where: bonds (distance) C4'-P energy: -61.395 bonds (distance) P-C4' energy: -56.963 flat angles C4'-P-C4' energy: -66.108 flat angles P-C4'-P energy: -46.292 tors. eta vs tors. theta energy: -69.655 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -986.333506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.333506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.533506 (E_RNA) where: Base-Base interactions energy: -566.665 where: short stacking energy: -244.192 Base-Backbone interact. energy: 2.388 local terms energy: -285.256667 where: bonds (distance) C4'-P energy: -58.019 bonds (distance) P-C4' energy: -69.133 flat angles C4'-P-C4' energy: -64.903 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -58.247 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -981.348698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.348698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.148698 (E_RNA) where: Base-Base interactions energy: -542.117 where: short stacking energy: -214.936 Base-Backbone interact. energy: -1.208 local terms energy: -268.823679 where: bonds (distance) C4'-P energy: -55.859 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -66.582 flat angles P-C4'-P energy: -44.601 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -895.916753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.916753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.516753 (E_RNA) where: Base-Base interactions energy: -486.313 where: short stacking energy: -219.859 Base-Backbone interact. energy: -0.468 local terms energy: -268.735641 where: bonds (distance) C4'-P energy: -51.422 bonds (distance) P-C4' energy: -62.741 flat angles C4'-P-C4' energy: -65.895 flat angles P-C4'-P energy: -45.052 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -782.026555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.026555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.026555 (E_RNA) where: Base-Base interactions energy: -419.408 where: short stacking energy: -179.854 Base-Backbone interact. energy: 0.031 local terms energy: -254.649438 where: bonds (distance) C4'-P energy: -55.588 bonds (distance) P-C4' energy: -62.872 flat angles C4'-P-C4' energy: -59.521 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -731.865443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.865443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.865443 (E_RNA) where: Base-Base interactions energy: -414.833 where: short stacking energy: -159.855 Base-Backbone interact. energy: 0.167 local terms energy: -209.199783 where: bonds (distance) C4'-P energy: -61.534 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1314.984455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.984455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.784455 (E_RNA) where: Base-Base interactions energy: -831.733 where: short stacking energy: -330.847 Base-Backbone interact. energy: -0.323 local terms energy: -367.728398 where: bonds (distance) C4'-P energy: -75.341 bonds (distance) P-C4' energy: -71.732 flat angles C4'-P-C4' energy: -79.152 flat angles P-C4'-P energy: -50.244 tors. eta vs tors. theta energy: -91.260 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1270.909042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.909042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.709042 (E_RNA) where: Base-Base interactions energy: -810.761 where: short stacking energy: -333.589 Base-Backbone interact. energy: -0.759 local terms energy: -344.189192 where: bonds (distance) C4'-P energy: -62.204 bonds (distance) P-C4' energy: -61.159 flat angles C4'-P-C4' energy: -76.489 flat angles P-C4'-P energy: -45.796 tors. eta vs tors. theta energy: -98.542 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1227.412662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.412662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.012662 (E_RNA) where: Base-Base interactions energy: -775.434 where: short stacking energy: -332.959 Base-Backbone interact. energy: 4.337 local terms energy: -342.916290 where: bonds (distance) C4'-P energy: -61.533 bonds (distance) P-C4' energy: -70.750 flat angles C4'-P-C4' energy: -69.605 flat angles P-C4'-P energy: -47.610 tors. eta vs tors. theta energy: -93.418 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1163.272383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.272383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.672383 (E_RNA) where: Base-Base interactions energy: -752.432 where: short stacking energy: -307.871 Base-Backbone interact. energy: -1.201 local terms energy: -334.039669 where: bonds (distance) C4'-P energy: -63.471 bonds (distance) P-C4' energy: -64.934 flat angles C4'-P-C4' energy: -72.679 flat angles P-C4'-P energy: -42.700 tors. eta vs tors. theta energy: -90.256 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1085.801978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.801978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.201978 (E_RNA) where: Base-Base interactions energy: -637.110 where: short stacking energy: -277.443 Base-Backbone interact. energy: -1.539 local terms energy: -308.552787 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -72.425 flat angles C4'-P-C4' energy: -68.829 flat angles P-C4'-P energy: -50.272 tors. eta vs tors. theta energy: -66.224 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1020.135285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.135285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.535285 (E_RNA) where: Base-Base interactions energy: -583.842 where: short stacking energy: -248.073 Base-Backbone interact. energy: -1.051 local terms energy: -296.642526 where: bonds (distance) C4'-P energy: -67.811 bonds (distance) P-C4' energy: -61.883 flat angles C4'-P-C4' energy: -68.946 flat angles P-C4'-P energy: -42.679 tors. eta vs tors. theta energy: -55.323 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1036.259890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.259890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.459890 (E_RNA) where: Base-Base interactions energy: -588.667 where: short stacking energy: -242.930 Base-Backbone interact. energy: -1.263 local terms energy: -273.529392 where: bonds (distance) C4'-P energy: -55.096 bonds (distance) P-C4' energy: -61.127 flat angles C4'-P-C4' energy: -60.198 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -60.079 Dist. restrs. and SS energy: -172.800 (S_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: 68 Temperature: 1.250000 Total energy: -854.015205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.015205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.415205 (E_RNA) where: Base-Base interactions energy: -471.949 where: short stacking energy: -214.783 Base-Backbone interact. energy: 2.117 local terms energy: -245.583278 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -60.908 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -782.323242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.323242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.323242 (E_RNA) where: Base-Base interactions energy: -416.842 where: short stacking energy: -179.013 Base-Backbone interact. energy: -1.689 local terms energy: -255.792375 where: bonds (distance) C4'-P energy: -55.792 bonds (distance) P-C4' energy: -68.107 flat angles C4'-P-C4' energy: -59.823 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -756.343154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.343154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.143154 (E_RNA) where: Base-Base interactions energy: -439.907 where: short stacking energy: -174.107 Base-Backbone interact. energy: -2.527 local terms energy: -207.709875 where: bonds (distance) C4'-P energy: -55.069 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1302.993242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.993242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.793242 (E_RNA) where: Base-Base interactions energy: -830.955 where: short stacking energy: -335.731 Base-Backbone interact. energy: -1.374 local terms energy: -355.463553 where: bonds (distance) C4'-P energy: -69.257 bonds (distance) P-C4' energy: -62.777 flat angles C4'-P-C4' energy: -79.022 flat angles P-C4'-P energy: -47.692 tors. eta vs tors. theta energy: -96.715 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1272.885776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.885776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.485776 (E_RNA) where: Base-Base interactions energy: -799.964 where: short stacking energy: -319.472 Base-Backbone interact. energy: -2.085 local terms energy: -357.437070 where: bonds (distance) C4'-P energy: -63.391 bonds (distance) P-C4' energy: -64.969 flat angles C4'-P-C4' energy: -77.002 flat angles P-C4'-P energy: -55.071 tors. eta vs tors. theta energy: -97.005 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1255.258226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.258226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.858226 (E_RNA) where: Base-Base interactions energy: -791.594 where: short stacking energy: -335.256 Base-Backbone interact. energy: -1.111 local terms energy: -349.153913 where: bonds (distance) C4'-P energy: -66.192 bonds (distance) P-C4' energy: -65.568 flat angles C4'-P-C4' energy: -70.102 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -104.162 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1155.429851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.429851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.629851 (E_RNA) where: Base-Base interactions energy: -758.440 where: short stacking energy: -306.652 Base-Backbone interact. energy: -0.269 local terms energy: -322.920971 where: bonds (distance) C4'-P energy: -59.129 bonds (distance) P-C4' energy: -60.268 flat angles C4'-P-C4' energy: -69.856 flat angles P-C4'-P energy: -39.406 tors. eta vs tors. theta energy: -94.262 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1071.825747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.825747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.625747 (E_RNA) where: Base-Base interactions energy: -631.459 where: short stacking energy: -264.030 Base-Backbone interact. energy: -2.397 local terms energy: -295.770352 where: bonds (distance) C4'-P energy: -63.597 bonds (distance) P-C4' energy: -60.772 flat angles C4'-P-C4' energy: -60.728 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -75.966 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1027.473012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.473012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.473012 (E_RNA) where: Base-Base interactions energy: -606.011 where: short stacking energy: -246.947 Base-Backbone interact. energy: -2.283 local terms energy: -284.178963 where: bonds (distance) C4'-P energy: -56.054 bonds (distance) P-C4' energy: -75.665 flat angles C4'-P-C4' energy: -63.933 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -55.493 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1040.919203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.919203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.919203 (E_RNA) where: Base-Base interactions energy: -585.115 where: short stacking energy: -258.574 Base-Backbone interact. energy: 0.627 local terms energy: -276.431336 where: bonds (distance) C4'-P energy: -60.393 bonds (distance) P-C4' energy: -57.543 flat angles C4'-P-C4' energy: -60.926 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -75.006 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -898.669734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.669734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.069734 (E_RNA) where: Base-Base interactions energy: -504.414 where: short stacking energy: -197.172 Base-Backbone interact. energy: -0.805 local terms energy: -254.850753 where: bonds (distance) C4'-P energy: -56.274 bonds (distance) P-C4' energy: -58.971 flat angles C4'-P-C4' energy: -59.910 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -787.496637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.496637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.096637 (E_RNA) where: Base-Base interactions energy: -445.352 where: short stacking energy: -212.807 Base-Backbone interact. energy: 3.574 local terms energy: -232.318692 where: bonds (distance) C4'-P energy: -57.320 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -746.879803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.879803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.479803 (E_RNA) where: Base-Base interactions energy: -383.914 where: short stacking energy: -157.357 Base-Backbone interact. energy: -1.290 local terms energy: -248.276185 where: bonds (distance) C4'-P energy: -58.296 bonds (distance) P-C4' energy: -56.127 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1317.313370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.313370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.713370 (E_RNA) where: Base-Base interactions energy: -831.329 where: short stacking energy: -361.792 Base-Backbone interact. energy: -0.821 local terms energy: -373.563793 where: bonds (distance) C4'-P energy: -77.406 bonds (distance) P-C4' energy: -64.713 flat angles C4'-P-C4' energy: -74.671 flat angles P-C4'-P energy: -53.988 tors. eta vs tors. theta energy: -102.787 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1252.497785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.497785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.297785 (E_RNA) where: Base-Base interactions energy: -776.624 where: short stacking energy: -326.884 Base-Backbone interact. energy: -1.092 local terms energy: -359.582249 where: bonds (distance) C4'-P energy: -72.751 bonds (distance) P-C4' energy: -60.321 flat angles C4'-P-C4' energy: -76.945 flat angles P-C4'-P energy: -55.904 tors. eta vs tors. theta energy: -93.662 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1257.178844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.178844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.978844 (E_RNA) where: Base-Base interactions energy: -787.095 where: short stacking energy: -335.977 Base-Backbone interact. energy: 1.723 local terms energy: -356.606879 where: bonds (distance) C4'-P energy: -59.953 bonds (distance) P-C4' energy: -67.450 flat angles C4'-P-C4' energy: -73.341 flat angles P-C4'-P energy: -55.980 tors. eta vs tors. theta energy: -99.883 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1143.164147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.164147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.964147 (E_RNA) where: Base-Base interactions energy: -725.419 where: short stacking energy: -303.607 Base-Backbone interact. energy: -2.203 local terms energy: -336.341640 where: bonds (distance) C4'-P energy: -60.833 bonds (distance) P-C4' energy: -67.077 flat angles C4'-P-C4' energy: -76.462 flat angles P-C4'-P energy: -48.365 tors. eta vs tors. theta energy: -83.605 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1084.443917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.443917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.643917 (E_RNA) where: Base-Base interactions energy: -642.042 where: short stacking energy: -273.974 Base-Backbone interact. energy: -1.869 local terms energy: -303.732599 where: bonds (distance) C4'-P energy: -58.470 bonds (distance) P-C4' energy: -56.593 flat angles C4'-P-C4' energy: -74.141 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -80.283 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1042.488169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.488169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.288169 (E_RNA) where: Base-Base interactions energy: -603.588 where: short stacking energy: -262.444 Base-Backbone interact. energy: 1.543 local terms energy: -307.243180 where: bonds (distance) C4'-P energy: -59.324 bonds (distance) P-C4' energy: -68.125 flat angles C4'-P-C4' energy: -66.994 flat angles P-C4'-P energy: -50.336 tors. eta vs tors. theta energy: -62.463 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1058.737535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.737535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.137535 (E_RNA) where: Base-Base interactions energy: -594.303 where: short stacking energy: -223.814 Base-Backbone interact. energy: -1.348 local terms energy: -288.487103 where: bonds (distance) C4'-P energy: -60.730 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -71.994 flat angles P-C4'-P energy: -44.204 tors. eta vs tors. theta energy: -60.006 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -895.068201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.068201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.268201 (E_RNA) where: Base-Base interactions energy: -510.665 where: short stacking energy: -229.514 Base-Backbone interact. energy: -0.372 local terms energy: -247.231354 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -68.439 flat angles C4'-P-C4' energy: -55.800 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -766.223751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.223751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.823751 (E_RNA) where: Base-Base interactions energy: -406.905 where: short stacking energy: -188.831 Base-Backbone interact. energy: 0.772 local terms energy: -246.690749 where: bonds (distance) C4'-P energy: -56.285 bonds (distance) P-C4' energy: -64.599 flat angles C4'-P-C4' energy: -66.375 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -759.427685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.427685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.827685 (E_RNA) where: Base-Base interactions energy: -423.106 where: short stacking energy: -194.825 Base-Backbone interact. energy: -0.186 local terms energy: -224.535683 where: bonds (distance) C4'-P energy: -51.745 bonds (distance) P-C4' energy: -55.545 flat angles C4'-P-C4' energy: -53.084 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1300.626570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.626570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.026570 (E_RNA) where: Base-Base interactions energy: -830.560 where: short stacking energy: -358.969 Base-Backbone interact. energy: -0.170 local terms energy: -358.296793 where: bonds (distance) C4'-P energy: -69.169 bonds (distance) P-C4' energy: -66.365 flat angles C4'-P-C4' energy: -77.321 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -105.490 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1226.814511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.814511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.414511 (E_RNA) where: Base-Base interactions energy: -770.070 where: short stacking energy: -330.076 Base-Backbone interact. energy: -1.952 local terms energy: -341.392021 where: bonds (distance) C4'-P energy: -57.145 bonds (distance) P-C4' energy: -66.186 flat angles C4'-P-C4' energy: -67.334 flat angles P-C4'-P energy: -53.890 tors. eta vs tors. theta energy: -96.838 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1241.655630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.655630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.855630 (E_RNA) where: Base-Base interactions energy: -788.516 where: short stacking energy: -330.689 Base-Backbone interact. energy: 0.596 local terms energy: -343.936009 where: bonds (distance) C4'-P energy: -58.244 bonds (distance) P-C4' energy: -64.937 flat angles C4'-P-C4' energy: -78.571 flat angles P-C4'-P energy: -50.352 tors. eta vs tors. theta energy: -91.832 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1173.224776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.224776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.424776 (E_RNA) where: Base-Base interactions energy: -751.784 where: short stacking energy: -324.137 Base-Backbone interact. energy: 0.288 local terms energy: -338.928498 where: bonds (distance) C4'-P energy: -68.876 bonds (distance) P-C4' energy: -64.028 flat angles C4'-P-C4' energy: -67.304 flat angles P-C4'-P energy: -46.960 tors. eta vs tors. theta energy: -91.760 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1085.289450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.289450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.089450 (E_RNA) where: Base-Base interactions energy: -630.952 where: short stacking energy: -289.598 Base-Backbone interact. energy: -1.035 local terms energy: -311.102226 where: bonds (distance) C4'-P energy: -64.709 bonds (distance) P-C4' energy: -63.555 flat angles C4'-P-C4' energy: -63.764 flat angles P-C4'-P energy: -43.849 tors. eta vs tors. theta energy: -75.225 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1062.041500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.041500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.641500 (E_RNA) where: Base-Base interactions energy: -615.566 where: short stacking energy: -282.875 Base-Backbone interact. energy: -1.420 local terms energy: -295.655867 where: bonds (distance) C4'-P energy: -53.614 bonds (distance) P-C4' energy: -57.323 flat angles C4'-P-C4' energy: -70.316 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -76.655 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1066.219914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.219914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.819914 (E_RNA) where: Base-Base interactions energy: -592.600 where: short stacking energy: -258.444 Base-Backbone interact. energy: -2.304 local terms energy: -294.916146 where: bonds (distance) C4'-P energy: -54.464 bonds (distance) P-C4' energy: -54.921 flat angles C4'-P-C4' energy: -73.186 flat angles P-C4'-P energy: -48.623 tors. eta vs tors. theta energy: -63.722 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -882.621389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.621389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.221389 (E_RNA) where: Base-Base interactions energy: -478.517 where: short stacking energy: -217.186 Base-Backbone interact. energy: -0.968 local terms energy: -262.736421 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -67.652 flat angles C4'-P-C4' energy: -64.655 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -45.680 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -761.676003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.676003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.276003 (E_RNA) where: Base-Base interactions energy: -417.960 where: short stacking energy: -200.550 Base-Backbone interact. energy: -1.053 local terms energy: -229.262654 where: bonds (distance) C4'-P energy: -59.339 bonds (distance) P-C4' energy: -55.520 flat angles C4'-P-C4' energy: -53.868 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -30.084 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -724.516527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.516527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.916527 (E_RNA) where: Base-Base interactions energy: -388.988 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.474 local terms energy: -223.454413 where: bonds (distance) C4'-P energy: -56.707 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -18.120 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1307.390071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.390071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.990071 (E_RNA) where: Base-Base interactions energy: -817.140 where: short stacking energy: -355.833 Base-Backbone interact. energy: 0.181 local terms energy: -377.031817 where: bonds (distance) C4'-P energy: -71.738 bonds (distance) P-C4' energy: -68.803 flat angles C4'-P-C4' energy: -82.151 flat angles P-C4'-P energy: -48.744 tors. eta vs tors. theta energy: -105.595 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1252.584143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.584143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.384143 (E_RNA) where: Base-Base interactions energy: -794.057 where: short stacking energy: -308.845 Base-Backbone interact. energy: -2.084 local terms energy: -341.242971 where: bonds (distance) C4'-P energy: -61.325 bonds (distance) P-C4' energy: -72.212 flat angles C4'-P-C4' energy: -66.459 flat angles P-C4'-P energy: -52.227 tors. eta vs tors. theta energy: -89.019 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1230.918723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.918723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.718723 (E_RNA) where: Base-Base interactions energy: -771.089 where: short stacking energy: -310.538 Base-Backbone interact. energy: -0.976 local terms energy: -343.653971 where: bonds (distance) C4'-P energy: -60.728 bonds (distance) P-C4' energy: -69.138 flat angles C4'-P-C4' energy: -77.521 flat angles P-C4'-P energy: -44.886 tors. eta vs tors. theta energy: -91.381 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1165.609900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.609900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.609900 (E_RNA) where: Base-Base interactions energy: -738.569 where: short stacking energy: -307.219 Base-Backbone interact. energy: 0.055 local terms energy: -346.096200 where: bonds (distance) C4'-P energy: -72.936 bonds (distance) P-C4' energy: -66.475 flat angles C4'-P-C4' energy: -77.786 flat angles P-C4'-P energy: -47.611 tors. eta vs tors. theta energy: -81.287 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1098.949359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.949359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.149359 (E_RNA) where: Base-Base interactions energy: -651.271 where: short stacking energy: -290.990 Base-Backbone interact. energy: -0.804 local terms energy: -310.074308 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -69.132 flat angles C4'-P-C4' energy: -65.875 flat angles P-C4'-P energy: -42.519 tors. eta vs tors. theta energy: -82.224 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1034.938180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.938180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.538180 (E_RNA) where: Base-Base interactions energy: -596.182 where: short stacking energy: -253.563 Base-Backbone interact. energy: -1.246 local terms energy: -297.109722 where: bonds (distance) C4'-P energy: -57.352 bonds (distance) P-C4' energy: -72.735 flat angles C4'-P-C4' energy: -68.854 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -59.677 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1063.381751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.381751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.381751 (E_RNA) where: Base-Base interactions energy: -617.699 where: short stacking energy: -257.087 Base-Backbone interact. energy: -0.258 local terms energy: -274.424635 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -65.986 flat angles C4'-P-C4' energy: -57.036 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -65.186 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -900.914583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.914583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.714583 (E_RNA) where: Base-Base interactions energy: -501.762 where: short stacking energy: -213.260 Base-Backbone interact. energy: 5.761 local terms energy: -271.713876 where: bonds (distance) C4'-P energy: -61.615 bonds (distance) P-C4' energy: -69.380 flat angles C4'-P-C4' energy: -63.744 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -788.099990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.099990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.699990 (E_RNA) where: Base-Base interactions energy: -425.644 where: short stacking energy: -183.637 Base-Backbone interact. energy: -0.852 local terms energy: -248.203696 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -61.553 flat angles P-C4'-P energy: -43.808 tors. eta vs tors. theta energy: -55.746 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -723.347573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.347573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.547573 (E_RNA) where: Base-Base interactions energy: -387.784 where: short stacking energy: -165.944 Base-Backbone interact. energy: 1.220 local terms energy: -226.983246 where: bonds (distance) C4'-P energy: -53.969 bonds (distance) P-C4' energy: -70.426 flat angles C4'-P-C4' energy: -54.238 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -26.401 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1289.085964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.085964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.485964 (E_RNA) where: Base-Base interactions energy: -811.465 where: short stacking energy: -346.140 Base-Backbone interact. energy: -1.215 local terms energy: -364.805959 where: bonds (distance) C4'-P energy: -67.151 bonds (distance) P-C4' energy: -67.272 flat angles C4'-P-C4' energy: -75.023 flat angles P-C4'-P energy: -51.057 tors. eta vs tors. theta energy: -104.303 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1280.912490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.912490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.112490 (E_RNA) where: Base-Base interactions energy: -817.604 where: short stacking energy: -333.798 Base-Backbone interact. energy: -2.883 local terms energy: -350.625548 where: bonds (distance) C4'-P energy: -63.563 bonds (distance) P-C4' energy: -66.677 flat angles C4'-P-C4' energy: -72.702 flat angles P-C4'-P energy: -50.585 tors. eta vs tors. theta energy: -97.098 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1220.677027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.677027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.077027 (E_RNA) where: Base-Base interactions energy: -771.510 where: short stacking energy: -326.883 Base-Backbone interact. energy: 0.228 local terms energy: -337.794956 where: bonds (distance) C4'-P energy: -63.904 bonds (distance) P-C4' energy: -60.325 flat angles C4'-P-C4' energy: -69.859 flat angles P-C4'-P energy: -49.530 tors. eta vs tors. theta energy: -94.177 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1178.876319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.876319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.276319 (E_RNA) where: Base-Base interactions energy: -758.954 where: short stacking energy: -317.077 Base-Backbone interact. energy: -1.776 local terms energy: -333.546252 where: bonds (distance) C4'-P energy: -62.035 bonds (distance) P-C4' energy: -70.694 flat angles C4'-P-C4' energy: -60.888 flat angles P-C4'-P energy: -51.480 tors. eta vs tors. theta energy: -88.449 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1093.497939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.497939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.297939 (E_RNA) where: Base-Base interactions energy: -619.249 where: short stacking energy: -265.156 Base-Backbone interact. energy: -1.808 local terms energy: -330.241215 where: bonds (distance) C4'-P energy: -65.643 bonds (distance) P-C4' energy: -65.589 flat angles C4'-P-C4' energy: -75.938 flat angles P-C4'-P energy: -49.554 tors. eta vs tors. theta energy: -73.517 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1085.461514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.461514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.461514 (E_RNA) where: Base-Base interactions energy: -624.892 where: short stacking energy: -267.633 Base-Backbone interact. energy: 2.352 local terms energy: -291.921645 where: bonds (distance) C4'-P energy: -62.822 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -68.797 flat angles P-C4'-P energy: -42.370 tors. eta vs tors. theta energy: -64.490 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1005.793031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.793031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.993031 (E_RNA) where: Base-Base interactions energy: -588.333 where: short stacking energy: -280.057 Base-Backbone interact. energy: -1.701 local terms energy: -278.958535 where: bonds (distance) C4'-P energy: -56.716 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -76.119 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -915.282205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.282205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.882205 (E_RNA) where: Base-Base interactions energy: -511.203 where: short stacking energy: -235.009 Base-Backbone interact. energy: -0.062 local terms energy: -263.617315 where: bonds (distance) C4'-P energy: -57.413 bonds (distance) P-C4' energy: -63.738 flat angles C4'-P-C4' energy: -54.923 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -53.952 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -752.820838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.820838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.420838 (E_RNA) where: Base-Base interactions energy: -426.859 where: short stacking energy: -191.372 Base-Backbone interact. energy: -0.097 local terms energy: -212.464537 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -58.826 flat angles C4'-P-C4' energy: -57.784 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -697.600700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.600700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.400700 (E_RNA) where: Base-Base interactions energy: -353.941 where: short stacking energy: -146.885 Base-Backbone interact. energy: 5.102 local terms energy: -242.561486 where: bonds (distance) C4'-P energy: -55.879 bonds (distance) P-C4' energy: -64.056 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -28.533 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1282.342705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.342705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.942705 (E_RNA) where: Base-Base interactions energy: -802.750 where: short stacking energy: -334.717 Base-Backbone interact. energy: 0.412 local terms energy: -366.604697 where: bonds (distance) C4'-P energy: -68.402 bonds (distance) P-C4' energy: -69.190 flat angles C4'-P-C4' energy: -80.569 flat angles P-C4'-P energy: -51.114 tors. eta vs tors. theta energy: -97.329 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1274.513886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.513886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.113886 (E_RNA) where: Base-Base interactions energy: -799.428 where: short stacking energy: -322.169 Base-Backbone interact. energy: -1.454 local terms energy: -360.231256 where: bonds (distance) C4'-P energy: -65.319 bonds (distance) P-C4' energy: -69.773 flat angles C4'-P-C4' energy: -76.151 flat angles P-C4'-P energy: -51.145 tors. eta vs tors. theta energy: -97.844 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1221.118466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.118466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.918466 (E_RNA) where: Base-Base interactions energy: -792.446 where: short stacking energy: -313.101 Base-Backbone interact. energy: 0.853 local terms energy: -314.326210 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -59.795 flat angles C4'-P-C4' energy: -71.706 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -96.187 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1167.367372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.367372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.967372 (E_RNA) where: Base-Base interactions energy: -750.182 where: short stacking energy: -304.918 Base-Backbone interact. energy: -2.167 local terms energy: -328.618088 where: bonds (distance) C4'-P energy: -58.611 bonds (distance) P-C4' energy: -61.397 flat angles C4'-P-C4' energy: -75.742 flat angles P-C4'-P energy: -50.866 tors. eta vs tors. theta energy: -82.002 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1132.238893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.238893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.638893 (E_RNA) where: Base-Base interactions energy: -677.703 where: short stacking energy: -291.800 Base-Backbone interact. energy: -0.175 local terms energy: -306.760274 where: bonds (distance) C4'-P energy: -63.419 bonds (distance) P-C4' energy: -64.458 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -86.224 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1118.263297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.263297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.863297 (E_RNA) where: Base-Base interactions energy: -619.892 where: short stacking energy: -264.419 Base-Backbone interact. energy: -0.351 local terms energy: -321.620791 where: bonds (distance) C4'-P energy: -58.591 bonds (distance) P-C4' energy: -65.037 flat angles C4'-P-C4' energy: -68.733 flat angles P-C4'-P energy: -47.692 tors. eta vs tors. theta energy: -81.567 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -874.263110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.263110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.263110 (E_RNA) where: Base-Base interactions energy: -485.383 where: short stacking energy: -231.039 Base-Backbone interact. energy: -0.948 local terms energy: -252.932019 where: bonds (distance) C4'-P energy: -58.024 bonds (distance) P-C4' energy: -57.581 flat angles C4'-P-C4' energy: -65.229 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -958.032849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.032849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.632849 (E_RNA) where: Base-Base interactions energy: -561.645 where: short stacking energy: -236.453 Base-Backbone interact. energy: -0.481 local terms energy: -255.506279 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -54.059 flat angles C4'-P-C4' energy: -67.281 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -57.777 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -743.599072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.599072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.799072 (E_RNA) where: Base-Base interactions energy: -388.645 where: short stacking energy: -172.796 Base-Backbone interact. energy: -2.311 local terms energy: -242.842773 where: bonds (distance) C4'-P energy: -65.564 bonds (distance) P-C4' energy: -57.976 flat angles C4'-P-C4' energy: -58.093 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -30.985 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -681.249570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.249570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.649570 (E_RNA) where: Base-Base interactions energy: -362.173 where: short stacking energy: -160.189 Base-Backbone interact. energy: 0.701 local terms energy: -217.176882 where: bonds (distance) C4'-P energy: -60.239 bonds (distance) P-C4' energy: -56.099 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -21.380 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1294.347560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.347560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.147560 (E_RNA) where: Base-Base interactions energy: -825.281 where: short stacking energy: -340.508 Base-Backbone interact. energy: -3.005 local terms energy: -350.861802 where: bonds (distance) C4'-P energy: -70.210 bonds (distance) P-C4' energy: -71.595 flat angles C4'-P-C4' energy: -63.455 flat angles P-C4'-P energy: -48.500 tors. eta vs tors. theta energy: -97.101 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1297.317534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.317534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.717534 (E_RNA) where: Base-Base interactions energy: -817.795 where: short stacking energy: -341.592 Base-Backbone interact. energy: -2.861 local terms energy: -365.060846 where: bonds (distance) C4'-P energy: -70.840 bonds (distance) P-C4' energy: -67.854 flat angles C4'-P-C4' energy: -70.672 flat angles P-C4'-P energy: -52.328 tors. eta vs tors. theta energy: -103.368 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1229.727787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.727787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.327787 (E_RNA) where: Base-Base interactions energy: -772.249 where: short stacking energy: -316.347 Base-Backbone interact. energy: -0.290 local terms energy: -343.788524 where: bonds (distance) C4'-P energy: -68.404 bonds (distance) P-C4' energy: -63.294 flat angles C4'-P-C4' energy: -76.426 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -97.374 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1165.869618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.869618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.669618 (E_RNA) where: Base-Base interactions energy: -689.053 where: short stacking energy: -292.244 Base-Backbone interact. energy: -2.946 local terms energy: -322.670585 where: bonds (distance) C4'-P energy: -55.902 bonds (distance) P-C4' energy: -63.043 flat angles C4'-P-C4' energy: -76.065 flat angles P-C4'-P energy: -46.207 tors. eta vs tors. theta energy: -81.453 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1142.746308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.746308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.946308 (E_RNA) where: Base-Base interactions energy: -733.007 where: short stacking energy: -293.798 Base-Backbone interact. energy: -0.600 local terms energy: -326.339595 where: bonds (distance) C4'-P energy: -65.462 bonds (distance) P-C4' energy: -63.491 flat angles C4'-P-C4' energy: -73.480 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -86.764 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1095.196180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.196180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.796180 (E_RNA) where: Base-Base interactions energy: -626.186 where: short stacking energy: -259.636 Base-Backbone interact. energy: -1.567 local terms energy: -300.043912 where: bonds (distance) C4'-P energy: -64.717 bonds (distance) P-C4' energy: -64.197 flat angles C4'-P-C4' energy: -67.358 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -69.340 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -893.571091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.571091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.571091 (E_RNA) where: Base-Base interactions energy: -486.384 where: short stacking energy: -198.272 Base-Backbone interact. energy: -1.214 local terms energy: -270.972965 where: bonds (distance) C4'-P energy: -60.750 bonds (distance) P-C4' energy: -68.891 flat angles C4'-P-C4' energy: -57.320 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -945.818569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.818569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.218569 (E_RNA) where: Base-Base interactions energy: -531.280 where: short stacking energy: -211.954 Base-Backbone interact. energy: 0.270 local terms energy: -276.208669 where: bonds (distance) C4'-P energy: -73.691 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -67.457 flat angles P-C4'-P energy: -46.801 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -757.567026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.567026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.367026 (E_RNA) where: Base-Base interactions energy: -400.420 where: short stacking energy: -159.866 Base-Backbone interact. energy: -2.163 local terms energy: -230.784279 where: bonds (distance) C4'-P energy: -57.971 bonds (distance) P-C4' energy: -58.817 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -39.522 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -708.648640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.648640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.248640 (E_RNA) where: Base-Base interactions energy: -399.807 where: short stacking energy: -187.016 Base-Backbone interact. energy: -0.855 local terms energy: -194.586434 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1324.115869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.115869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.715869 (E_RNA) where: Base-Base interactions energy: -834.621 where: short stacking energy: -349.184 Base-Backbone interact. energy: -1.009 local terms energy: -375.085764 where: bonds (distance) C4'-P energy: -67.695 bonds (distance) P-C4' energy: -69.557 flat angles C4'-P-C4' energy: -77.283 flat angles P-C4'-P energy: -51.218 tors. eta vs tors. theta energy: -109.332 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1275.401528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.401528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.201528 (E_RNA) where: Base-Base interactions energy: -803.558 where: short stacking energy: -341.128 Base-Backbone interact. energy: 0.480 local terms energy: -357.123506 where: bonds (distance) C4'-P energy: -64.418 bonds (distance) P-C4' energy: -65.748 flat angles C4'-P-C4' energy: -84.788 flat angles P-C4'-P energy: -45.824 tors. eta vs tors. theta energy: -96.346 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1214.634171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.634171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.234171 (E_RNA) where: Base-Base interactions energy: -752.874 where: short stacking energy: -315.361 Base-Backbone interact. energy: 0.771 local terms energy: -349.130547 where: bonds (distance) C4'-P energy: -66.697 bonds (distance) P-C4' energy: -74.462 flat angles C4'-P-C4' energy: -71.877 flat angles P-C4'-P energy: -41.329 tors. eta vs tors. theta energy: -94.766 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1172.492663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.492663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.892663 (E_RNA) where: Base-Base interactions energy: -707.867 where: short stacking energy: -301.375 Base-Backbone interact. energy: -1.110 local terms energy: -315.915760 where: bonds (distance) C4'-P energy: -65.289 bonds (distance) P-C4' energy: -68.086 flat angles C4'-P-C4' energy: -67.131 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -79.403 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1104.008928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.008928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.408928 (E_RNA) where: Base-Base interactions energy: -689.991 where: short stacking energy: -289.283 Base-Backbone interact. energy: -2.688 local terms energy: -326.729370 where: bonds (distance) C4'-P energy: -65.024 bonds (distance) P-C4' energy: -71.758 flat angles C4'-P-C4' energy: -69.450 flat angles P-C4'-P energy: -46.670 tors. eta vs tors. theta energy: -73.827 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1087.211350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.211350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.611350 (E_RNA) where: Base-Base interactions energy: -623.102 where: short stacking energy: -259.319 Base-Backbone interact. energy: -1.011 local terms energy: -288.497895 where: bonds (distance) C4'-P energy: -57.206 bonds (distance) P-C4' energy: -53.124 flat angles C4'-P-C4' energy: -71.487 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -67.604 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -986.462133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.462133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.262133 (E_RNA) where: Base-Base interactions energy: -565.089 where: short stacking energy: -233.515 Base-Backbone interact. energy: -0.194 local terms energy: -278.979373 where: bonds (distance) C4'-P energy: -63.738 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -61.203 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -69.730 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -872.312700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.312700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.112700 (E_RNA) where: Base-Base interactions energy: -487.151 where: short stacking energy: -192.325 Base-Backbone interact. energy: 2.972 local terms energy: -245.932959 where: bonds (distance) C4'-P energy: -63.142 bonds (distance) P-C4' energy: -63.169 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -821.978234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.978234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.578234 (E_RNA) where: Base-Base interactions energy: -431.786 where: short stacking energy: -173.701 Base-Backbone interact. energy: 0.941 local terms energy: -250.733402 where: bonds (distance) C4'-P energy: -56.276 bonds (distance) P-C4' energy: -56.935 flat angles C4'-P-C4' energy: -62.434 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -724.096939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.096939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.496939 (E_RNA) where: Base-Base interactions energy: -388.196 where: short stacking energy: -164.004 Base-Backbone interact. energy: -2.305 local terms energy: -221.996529 where: bonds (distance) C4'-P energy: -53.207 bonds (distance) P-C4' energy: -67.829 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1336.155022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.155022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.955022 (E_RNA) where: Base-Base interactions energy: -841.784 where: short stacking energy: -345.870 Base-Backbone interact. energy: -1.552 local terms energy: -377.618825 where: bonds (distance) C4'-P energy: -66.020 bonds (distance) P-C4' energy: -63.053 flat angles C4'-P-C4' energy: -82.423 flat angles P-C4'-P energy: -54.077 tors. eta vs tors. theta energy: -112.046 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1284.842431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.842431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.242431 (E_RNA) where: Base-Base interactions energy: -794.857 where: short stacking energy: -316.859 Base-Backbone interact. energy: -1.739 local terms energy: -376.647085 where: bonds (distance) C4'-P energy: -77.898 bonds (distance) P-C4' energy: -71.994 flat angles C4'-P-C4' energy: -75.997 flat angles P-C4'-P energy: -49.380 tors. eta vs tors. theta energy: -101.378 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1264.677998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.677998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.477998 (E_RNA) where: Base-Base interactions energy: -800.462 where: short stacking energy: -325.066 Base-Backbone interact. energy: 2.789 local terms energy: -351.804563 where: bonds (distance) C4'-P energy: -62.551 bonds (distance) P-C4' energy: -66.996 flat angles C4'-P-C4' energy: -72.325 flat angles P-C4'-P energy: -52.719 tors. eta vs tors. theta energy: -97.214 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1190.174119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.174119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.774119 (E_RNA) where: Base-Base interactions energy: -707.107 where: short stacking energy: -320.183 Base-Backbone interact. energy: -1.855 local terms energy: -331.812053 where: bonds (distance) C4'-P energy: -67.872 bonds (distance) P-C4' energy: -67.345 flat angles C4'-P-C4' energy: -71.675 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -86.361 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1089.041382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.041382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.441382 (E_RNA) where: Base-Base interactions energy: -690.775 where: short stacking energy: -295.100 Base-Backbone interact. energy: -2.278 local terms energy: -311.388431 where: bonds (distance) C4'-P energy: -69.010 bonds (distance) P-C4' energy: -55.339 flat angles C4'-P-C4' energy: -72.603 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -78.808 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1067.540459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.540459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.740459 (E_RNA) where: Base-Base interactions energy: -607.212 where: short stacking energy: -250.052 Base-Backbone interact. energy: 2.010 local terms energy: -289.538640 where: bonds (distance) C4'-P energy: -66.471 bonds (distance) P-C4' energy: -62.627 flat angles C4'-P-C4' energy: -61.338 flat angles P-C4'-P energy: -41.413 tors. eta vs tors. theta energy: -57.689 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -925.583947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.583947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.383947 (E_RNA) where: Base-Base interactions energy: -525.694 where: short stacking energy: -199.635 Base-Backbone interact. energy: -1.887 local terms energy: -255.803642 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -71.128 flat angles P-C4'-P energy: -38.616 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -907.043546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.043546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.643546 (E_RNA) where: Base-Base interactions energy: -510.440 where: short stacking energy: -215.752 Base-Backbone interact. energy: -2.082 local terms energy: -254.121241 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -63.110 flat angles C4'-P-C4' energy: -60.445 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -845.229998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.229998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.029998 (E_RNA) where: Base-Base interactions energy: -455.109 where: short stacking energy: -191.356 Base-Backbone interact. energy: 1.986 local terms energy: -249.907454 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -68.830 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -695.538815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.538815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.338815 (E_RNA) where: Base-Base interactions energy: -372.965 where: short stacking energy: -180.015 Base-Backbone interact. energy: -0.060 local terms energy: -216.313505 where: bonds (distance) C4'-P energy: -61.065 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -25.426 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1323.067921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.067921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.867921 (E_RNA) where: Base-Base interactions energy: -847.125 where: short stacking energy: -345.015 Base-Backbone interact. energy: -0.276 local terms energy: -360.467311 where: bonds (distance) C4'-P energy: -77.167 bonds (distance) P-C4' energy: -63.575 flat angles C4'-P-C4' energy: -70.205 flat angles P-C4'-P energy: -47.116 tors. eta vs tors. theta energy: -102.404 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1286.390437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.390437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.990437 (E_RNA) where: Base-Base interactions energy: -812.338 where: short stacking energy: -326.916 Base-Backbone interact. energy: -2.221 local terms energy: -358.431487 where: bonds (distance) C4'-P energy: -75.485 bonds (distance) P-C4' energy: -70.749 flat angles C4'-P-C4' energy: -74.571 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -96.735 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1259.379586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.379586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.179586 (E_RNA) where: Base-Base interactions energy: -788.278 where: short stacking energy: -338.579 Base-Backbone interact. energy: 1.839 local terms energy: -357.740509 where: bonds (distance) C4'-P energy: -63.517 bonds (distance) P-C4' energy: -61.643 flat angles C4'-P-C4' energy: -77.206 flat angles P-C4'-P energy: -49.652 tors. eta vs tors. theta energy: -105.723 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1175.383532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.383532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.183532 (E_RNA) where: Base-Base interactions energy: -706.897 where: short stacking energy: -305.707 Base-Backbone interact. energy: 3.528 local terms energy: -329.814576 where: bonds (distance) C4'-P energy: -53.564 bonds (distance) P-C4' energy: -69.256 flat angles C4'-P-C4' energy: -71.659 flat angles P-C4'-P energy: -46.818 tors. eta vs tors. theta energy: -88.517 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1092.159237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.159237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.959237 (E_RNA) where: Base-Base interactions energy: -619.815 where: short stacking energy: -266.727 Base-Backbone interact. energy: -1.554 local terms energy: -301.590119 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -68.567 flat angles C4'-P-C4' energy: -66.949 flat angles P-C4'-P energy: -45.067 tors. eta vs tors. theta energy: -71.018 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1030.743793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.743793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.943793 (E_RNA) where: Base-Base interactions energy: -659.116 where: short stacking energy: -267.949 Base-Backbone interact. energy: -1.768 local terms energy: -287.059256 where: bonds (distance) C4'-P energy: -54.447 bonds (distance) P-C4' energy: -59.095 flat angles C4'-P-C4' energy: -72.214 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -59.052 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -925.152177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.152177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.752177 (E_RNA) where: Base-Base interactions energy: -529.979 where: short stacking energy: -228.542 Base-Backbone interact. energy: 1.462 local terms energy: -256.235368 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -64.737 flat angles C4'-P-C4' energy: -68.056 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -908.006404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.006404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.806404 (E_RNA) where: Base-Base interactions energy: -503.742 where: short stacking energy: -217.633 Base-Backbone interact. energy: -2.089 local terms energy: -259.974984 where: bonds (distance) C4'-P energy: -57.913 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -70.529 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -854.819152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.819152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.819152 (E_RNA) where: Base-Base interactions energy: -472.602 where: short stacking energy: -197.986 Base-Backbone interact. energy: -1.881 local terms energy: -245.336539 where: bonds (distance) C4'-P energy: -54.176 bonds (distance) P-C4' energy: -64.462 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -39.902 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -726.610152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.610152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.610152 (E_RNA) where: Base-Base interactions energy: -386.227 where: short stacking energy: -177.232 Base-Backbone interact. energy: 0.871 local terms energy: -233.254734 where: bonds (distance) C4'-P energy: -60.792 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1328.188271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.188271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.388271 (E_RNA) where: Base-Base interactions energy: -843.195 where: short stacking energy: -362.878 Base-Backbone interact. energy: 0.410 local terms energy: -375.603474 where: bonds (distance) C4'-P energy: -66.976 bonds (distance) P-C4' energy: -72.828 flat angles C4'-P-C4' energy: -74.672 flat angles P-C4'-P energy: -57.982 tors. eta vs tors. theta energy: -103.145 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1257.267898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.267898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.867898 (E_RNA) where: Base-Base interactions energy: -805.143 where: short stacking energy: -313.257 Base-Backbone interact. energy: -0.527 local terms energy: -338.197958 where: bonds (distance) C4'-P energy: -65.028 bonds (distance) P-C4' energy: -62.648 flat angles C4'-P-C4' energy: -71.307 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -99.286 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1256.400498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.400498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.200498 (E_RNA) where: Base-Base interactions energy: -793.184 where: short stacking energy: -329.135 Base-Backbone interact. energy: 0.956 local terms energy: -348.972020 where: bonds (distance) C4'-P energy: -62.559 bonds (distance) P-C4' energy: -60.629 flat angles C4'-P-C4' energy: -68.504 flat angles P-C4'-P energy: -58.547 tors. eta vs tors. theta energy: -98.732 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1138.985635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.985635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.185635 (E_RNA) where: Base-Base interactions energy: -672.607 where: short stacking energy: -301.584 Base-Backbone interact. energy: -0.842 local terms energy: -319.736680 where: bonds (distance) C4'-P energy: -64.326 bonds (distance) P-C4' energy: -56.653 flat angles C4'-P-C4' energy: -66.143 flat angles P-C4'-P energy: -46.458 tors. eta vs tors. theta energy: -86.156 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1120.584373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.584373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.984373 (E_RNA) where: Base-Base interactions energy: -646.977 where: short stacking energy: -298.808 Base-Backbone interact. energy: -0.887 local terms energy: -298.119804 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -74.636 flat angles P-C4'-P energy: -45.548 tors. eta vs tors. theta energy: -76.653 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -997.113964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.113964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.513964 (E_RNA) where: Base-Base interactions energy: -568.281 where: short stacking energy: -244.643 Base-Backbone interact. energy: -2.316 local terms energy: -287.917873 where: bonds (distance) C4'-P energy: -57.755 bonds (distance) P-C4' energy: -68.549 flat angles C4'-P-C4' energy: -58.263 flat angles P-C4'-P energy: -44.811 tors. eta vs tors. theta energy: -58.540 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -948.622587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.622587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.022587 (E_RNA) where: Base-Base interactions energy: -599.407 where: short stacking energy: -233.244 Base-Backbone interact. energy: -1.290 local terms energy: -263.325228 where: bonds (distance) C4'-P energy: -63.020 bonds (distance) P-C4' energy: -61.344 flat angles C4'-P-C4' energy: -63.706 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -834.758706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.758706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.358706 (E_RNA) where: Base-Base interactions energy: -449.074 where: short stacking energy: -191.909 Base-Backbone interact. energy: 0.366 local terms energy: -245.650352 where: bonds (distance) C4'-P energy: -59.989 bonds (distance) P-C4' energy: -59.179 flat angles C4'-P-C4' energy: -58.967 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -925.017458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.017458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.417458 (E_RNA) where: Base-Base interactions energy: -508.898 where: short stacking energy: -220.307 Base-Backbone interact. energy: -1.575 local terms energy: -275.944250 where: bonds (distance) C4'-P energy: -57.160 bonds (distance) P-C4' energy: -54.827 flat angles C4'-P-C4' energy: -66.080 flat angles P-C4'-P energy: -49.005 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -723.646995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.646995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.246995 (E_RNA) where: Base-Base interactions energy: -380.459 where: short stacking energy: -167.316 Base-Backbone interact. energy: -0.529 local terms energy: -229.258498 where: bonds (distance) C4'-P energy: -58.638 bonds (distance) P-C4' energy: -69.879 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -30.250 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1322.654900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.654900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.854900 (E_RNA) where: Base-Base interactions energy: -848.557 where: short stacking energy: -363.644 Base-Backbone interact. energy: -3.206 local terms energy: -361.091483 where: bonds (distance) C4'-P energy: -66.050 bonds (distance) P-C4' energy: -67.153 flat angles C4'-P-C4' energy: -80.371 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -105.125 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1285.811169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.811169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.411169 (E_RNA) where: Base-Base interactions energy: -818.432 where: short stacking energy: -330.837 Base-Backbone interact. energy: 0.102 local terms energy: -354.081681 where: bonds (distance) C4'-P energy: -70.529 bonds (distance) P-C4' energy: -64.142 flat angles C4'-P-C4' energy: -73.400 flat angles P-C4'-P energy: -50.358 tors. eta vs tors. theta energy: -95.653 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1281.761470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.761470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.761470 (E_RNA) where: Base-Base interactions energy: -825.918 where: short stacking energy: -330.507 Base-Backbone interact. energy: 0.844 local terms energy: -348.687572 where: bonds (distance) C4'-P energy: -65.167 bonds (distance) P-C4' energy: -63.237 flat angles C4'-P-C4' energy: -79.647 flat angles P-C4'-P energy: -41.923 tors. eta vs tors. theta energy: -98.713 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1165.306679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.306679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.106679 (E_RNA) where: Base-Base interactions energy: -715.400 where: short stacking energy: -303.625 Base-Backbone interact. energy: -3.363 local terms energy: -304.343619 where: bonds (distance) C4'-P energy: -54.151 bonds (distance) P-C4' energy: -57.679 flat angles C4'-P-C4' energy: -66.228 flat angles P-C4'-P energy: -50.886 tors. eta vs tors. theta energy: -75.399 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1172.179994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.179994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.579994 (E_RNA) where: Base-Base interactions energy: -666.983 where: short stacking energy: -292.957 Base-Backbone interact. energy: -0.345 local terms energy: -330.251945 where: bonds (distance) C4'-P energy: -65.935 bonds (distance) P-C4' energy: -63.951 flat angles C4'-P-C4' energy: -73.655 flat angles P-C4'-P energy: -46.239 tors. eta vs tors. theta energy: -80.471 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1005.708671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.708671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.908671 (E_RNA) where: Base-Base interactions energy: -587.758 where: short stacking energy: -245.045 Base-Backbone interact. energy: -0.490 local terms energy: -280.660692 where: bonds (distance) C4'-P energy: -54.561 bonds (distance) P-C4' energy: -63.742 flat angles C4'-P-C4' energy: -66.659 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -59.520 Dist. restrs. and SS energy: -136.800 (S_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: 80 Temperature: 1.200000 Total energy: -976.289640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.289640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.089640 (E_RNA) where: Base-Base interactions energy: -605.526 where: short stacking energy: -249.438 Base-Backbone interact. energy: -3.001 local terms energy: -288.562983 where: bonds (distance) C4'-P energy: -57.416 bonds (distance) P-C4' energy: -66.955 flat angles C4'-P-C4' energy: -68.724 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -59.493 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -896.215634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.215634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.215634 (E_RNA) where: Base-Base interactions energy: -486.205 where: short stacking energy: -206.757 Base-Backbone interact. energy: 0.390 local terms energy: -266.400691 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -63.647 flat angles C4'-P-C4' energy: -65.060 flat angles P-C4'-P energy: -45.047 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -896.964188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.964188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.964188 (E_RNA) where: Base-Base interactions energy: -509.326 where: short stacking energy: -239.988 Base-Backbone interact. energy: 4.009 local terms energy: -256.647912 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -60.710 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -64.622 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -753.889877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.889877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.089877 (E_RNA) where: Base-Base interactions energy: -405.155 where: short stacking energy: -192.713 Base-Backbone interact. energy: -2.496 local terms energy: -236.438346 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -61.614 flat angles C4'-P-C4' energy: -68.971 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1344.988160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.988160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.588160 (E_RNA) where: Base-Base interactions energy: -847.553 where: short stacking energy: -362.115 Base-Backbone interact. energy: -2.051 local terms energy: -381.984079 where: bonds (distance) C4'-P energy: -73.778 bonds (distance) P-C4' energy: -77.199 flat angles C4'-P-C4' energy: -73.327 flat angles P-C4'-P energy: -52.253 tors. eta vs tors. theta energy: -105.426 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1311.422025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.422025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.022025 (E_RNA) where: Base-Base interactions energy: -829.449 where: short stacking energy: -346.428 Base-Backbone interact. energy: 0.258 local terms energy: -368.830909 where: bonds (distance) C4'-P energy: -65.166 bonds (distance) P-C4' energy: -73.116 flat angles C4'-P-C4' energy: -80.921 flat angles P-C4'-P energy: -51.250 tors. eta vs tors. theta energy: -98.378 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1262.615038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.615038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.415038 (E_RNA) where: Base-Base interactions energy: -804.547 where: short stacking energy: -322.144 Base-Backbone interact. energy: -1.385 local terms energy: -350.482409 where: bonds (distance) C4'-P energy: -76.300 bonds (distance) P-C4' energy: -63.168 flat angles C4'-P-C4' energy: -69.933 flat angles P-C4'-P energy: -46.564 tors. eta vs tors. theta energy: -94.517 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1187.824155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.824155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.424155 (E_RNA) where: Base-Base interactions energy: -718.052 where: short stacking energy: -294.742 Base-Backbone interact. energy: -1.808 local terms energy: -318.564756 where: bonds (distance) C4'-P energy: -68.123 bonds (distance) P-C4' energy: -66.419 flat angles C4'-P-C4' energy: -59.144 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -86.960 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1134.944186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.944186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.744186 (E_RNA) where: Base-Base interactions energy: -645.995 where: short stacking energy: -273.543 Base-Backbone interact. energy: 0.009 local terms energy: -319.757757 where: bonds (distance) C4'-P energy: -61.575 bonds (distance) P-C4' energy: -70.116 flat angles C4'-P-C4' energy: -67.242 flat angles P-C4'-P energy: -46.231 tors. eta vs tors. theta energy: -74.594 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1017.230716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.230716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.630716 (E_RNA) where: Base-Base interactions energy: -583.711 where: short stacking energy: -275.901 Base-Backbone interact. energy: -0.909 local terms energy: -294.010952 where: bonds (distance) C4'-P energy: -66.773 bonds (distance) P-C4' energy: -52.223 flat angles C4'-P-C4' energy: -69.949 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -72.023 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1000.848650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.848650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.048650 (E_RNA) where: Base-Base interactions energy: -635.405 where: short stacking energy: -267.213 Base-Backbone interact. energy: 10.751 local terms energy: -293.394621 where: bonds (distance) C4'-P energy: -67.858 bonds (distance) P-C4' energy: -60.574 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -38.163 tors. eta vs tors. theta energy: -72.063 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -921.316225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.316225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.116225 (E_RNA) where: Base-Base interactions energy: -545.158 where: short stacking energy: -248.800 Base-Backbone interact. energy: 1.698 local terms energy: -244.656463 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -66.659 flat angles P-C4'-P energy: -47.287 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -842.840825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.840825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.640825 (E_RNA) where: Base-Base interactions energy: -442.106 where: short stacking energy: -192.785 Base-Backbone interact. energy: -2.478 local terms energy: -256.057156 where: bonds (distance) C4'-P energy: -56.653 bonds (distance) P-C4' energy: -54.481 flat angles C4'-P-C4' energy: -59.075 flat angles P-C4'-P energy: -42.934 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -729.755025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.755025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.155025 (E_RNA) where: Base-Base interactions energy: -376.346 where: short stacking energy: -164.410 Base-Backbone interact. energy: -1.397 local terms energy: -240.411252 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -57.468 flat angles C4'-P-C4' energy: -61.161 flat angles P-C4'-P energy: -39.654 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1312.510660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.510660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.310660 (E_RNA) where: Base-Base interactions energy: -825.139 where: short stacking energy: -340.576 Base-Backbone interact. energy: -1.164 local terms energy: -371.008112 where: bonds (distance) C4'-P energy: -73.009 bonds (distance) P-C4' energy: -63.613 flat angles C4'-P-C4' energy: -81.247 flat angles P-C4'-P energy: -52.844 tors. eta vs tors. theta energy: -100.295 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1298.286324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.286324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.086324 (E_RNA) where: Base-Base interactions energy: -825.344 where: short stacking energy: -331.630 Base-Backbone interact. energy: 0.145 local terms energy: -357.887828 where: bonds (distance) C4'-P energy: -68.935 bonds (distance) P-C4' energy: -64.702 flat angles C4'-P-C4' energy: -72.539 flat angles P-C4'-P energy: -47.158 tors. eta vs tors. theta energy: -104.555 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1266.607647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.607647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.007647 (E_RNA) where: Base-Base interactions energy: -795.386 where: short stacking energy: -318.895 Base-Backbone interact. energy: -2.367 local terms energy: -357.255052 where: bonds (distance) C4'-P energy: -61.764 bonds (distance) P-C4' energy: -67.122 flat angles C4'-P-C4' energy: -71.111 flat angles P-C4'-P energy: -53.120 tors. eta vs tors. theta energy: -104.138 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1190.879201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.879201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.679201 (E_RNA) where: Base-Base interactions energy: -694.068 where: short stacking energy: -291.693 Base-Backbone interact. energy: 0.009 local terms energy: -345.620312 where: bonds (distance) C4'-P energy: -71.144 bonds (distance) P-C4' energy: -68.335 flat angles C4'-P-C4' energy: -69.278 flat angles P-C4'-P energy: -50.835 tors. eta vs tors. theta energy: -86.029 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1147.638333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.638333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.238333 (E_RNA) where: Base-Base interactions energy: -651.346 where: short stacking energy: -272.602 Base-Backbone interact. energy: -1.167 local terms energy: -318.724736 where: bonds (distance) C4'-P energy: -61.917 bonds (distance) P-C4' energy: -67.888 flat angles C4'-P-C4' energy: -71.492 flat angles P-C4'-P energy: -44.211 tors. eta vs tors. theta energy: -73.217 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1007.903514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.903514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.303514 (E_RNA) where: Base-Base interactions energy: -561.864 where: short stacking energy: -244.376 Base-Backbone interact. energy: 1.519 local terms energy: -308.958237 where: bonds (distance) C4'-P energy: -63.468 bonds (distance) P-C4' energy: -59.135 flat angles C4'-P-C4' energy: -69.402 flat angles P-C4'-P energy: -54.379 tors. eta vs tors. theta energy: -62.574 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -982.585561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.585561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.585561 (E_RNA) where: Base-Base interactions energy: -623.599 where: short stacking energy: -252.368 Base-Backbone interact. energy: 1.336 local terms energy: -279.323436 where: bonds (distance) C4'-P energy: -54.506 bonds (distance) P-C4' energy: -61.464 flat angles C4'-P-C4' energy: -69.779 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -62.009 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -891.207152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.207152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.607152 (E_RNA) where: Base-Base interactions energy: -482.941 where: short stacking energy: -216.455 Base-Backbone interact. energy: -1.547 local terms energy: -268.120078 where: bonds (distance) C4'-P energy: -65.140 bonds (distance) P-C4' energy: -61.008 flat angles C4'-P-C4' energy: -63.443 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -736.981727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.981727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.181727 (E_RNA) where: Base-Base interactions energy: -365.120 where: short stacking energy: -168.697 Base-Backbone interact. energy: -1.947 local terms energy: -260.115173 where: bonds (distance) C4'-P energy: -62.612 bonds (distance) P-C4' energy: -71.439 flat angles C4'-P-C4' energy: -67.451 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -788.836920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.836920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.636920 (E_RNA) where: Base-Base interactions energy: -404.789 where: short stacking energy: -186.536 Base-Backbone interact. energy: -0.845 local terms energy: -250.003409 where: bonds (distance) C4'-P energy: -63.407 bonds (distance) P-C4' energy: -55.393 flat angles C4'-P-C4' energy: -59.748 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1311.461051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.461051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.261051 (E_RNA) where: Base-Base interactions energy: -830.001 where: short stacking energy: -319.958 Base-Backbone interact. energy: -2.159 local terms energy: -364.100865 where: bonds (distance) C4'-P energy: -68.332 bonds (distance) P-C4' energy: -63.554 flat angles C4'-P-C4' energy: -72.994 flat angles P-C4'-P energy: -58.874 tors. eta vs tors. theta energy: -100.347 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1281.475995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.475995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.275995 (E_RNA) where: Base-Base interactions energy: -806.157 where: short stacking energy: -333.397 Base-Backbone interact. energy: 0.553 local terms energy: -360.672267 where: bonds (distance) C4'-P energy: -62.996 bonds (distance) P-C4' energy: -73.641 flat angles C4'-P-C4' energy: -80.673 flat angles P-C4'-P energy: -47.333 tors. eta vs tors. theta energy: -96.028 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1269.555751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.555751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.155751 (E_RNA) where: Base-Base interactions energy: -797.915 where: short stacking energy: -313.213 Base-Backbone interact. energy: -0.471 local terms energy: -357.770208 where: bonds (distance) C4'-P energy: -63.321 bonds (distance) P-C4' energy: -70.018 flat angles C4'-P-C4' energy: -70.804 flat angles P-C4'-P energy: -51.640 tors. eta vs tors. theta energy: -101.988 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1190.058465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.058465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.258465 (E_RNA) where: Base-Base interactions energy: -723.934 where: short stacking energy: -306.980 Base-Backbone interact. energy: -2.193 local terms energy: -318.131863 where: bonds (distance) C4'-P energy: -58.383 bonds (distance) P-C4' energy: -65.008 flat angles C4'-P-C4' energy: -76.744 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -83.070 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1129.377444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.377444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.977444 (E_RNA) where: Base-Base interactions energy: -649.533 where: short stacking energy: -280.870 Base-Backbone interact. energy: 1.733 local terms energy: -305.177139 where: bonds (distance) C4'-P energy: -55.967 bonds (distance) P-C4' energy: -57.603 flat angles C4'-P-C4' energy: -71.286 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -81.547 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1016.972191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.972191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.172191 (E_RNA) where: Base-Base interactions energy: -585.765 where: short stacking energy: -250.263 Base-Backbone interact. energy: -0.704 local terms energy: -293.703092 where: bonds (distance) C4'-P energy: -66.227 bonds (distance) P-C4' energy: -59.838 flat angles C4'-P-C4' energy: -67.765 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -62.342 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -975.099741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.099741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.499741 (E_RNA) where: Base-Base interactions energy: -617.920 where: short stacking energy: -256.061 Base-Backbone interact. energy: -1.411 local terms energy: -271.168543 where: bonds (distance) C4'-P energy: -59.211 bonds (distance) P-C4' energy: -58.256 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -62.453 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -899.883968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.883968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.483968 (E_RNA) where: Base-Base interactions energy: -505.922 where: short stacking energy: -215.801 Base-Backbone interact. energy: 2.794 local terms energy: -256.355460 where: bonds (distance) C4'-P energy: -53.344 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -59.428 flat angles P-C4'-P energy: -47.151 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -764.017096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.017096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.417096 (E_RNA) where: Base-Base interactions energy: -406.420 where: short stacking energy: -188.957 Base-Backbone interact. energy: -1.477 local terms energy: -244.520203 where: bonds (distance) C4'-P energy: -52.410 bonds (distance) P-C4' energy: -55.436 flat angles C4'-P-C4' energy: -56.098 flat angles P-C4'-P energy: -41.437 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -830.388409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.388409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.588409 (E_RNA) where: Base-Base interactions energy: -451.473 where: short stacking energy: -192.395 Base-Backbone interact. energy: -1.597 local terms energy: -240.518187 where: bonds (distance) C4'-P energy: -55.590 bonds (distance) P-C4' energy: -55.429 flat angles C4'-P-C4' energy: -64.348 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1309.121406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.121406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.921406 (E_RNA) where: Base-Base interactions energy: -819.918 where: short stacking energy: -327.185 Base-Backbone interact. energy: -1.777 local terms energy: -372.225944 where: bonds (distance) C4'-P energy: -67.625 bonds (distance) P-C4' energy: -70.673 flat angles C4'-P-C4' energy: -83.757 flat angles P-C4'-P energy: -51.468 tors. eta vs tors. theta energy: -98.702 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1264.284056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.284056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.084056 (E_RNA) where: Base-Base interactions energy: -801.569 where: short stacking energy: -327.890 Base-Backbone interact. energy: -0.541 local terms energy: -346.974538 where: bonds (distance) C4'-P energy: -62.557 bonds (distance) P-C4' energy: -66.854 flat angles C4'-P-C4' energy: -77.106 flat angles P-C4'-P energy: -48.373 tors. eta vs tors. theta energy: -92.085 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1277.636732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.636732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.236732 (E_RNA) where: Base-Base interactions energy: -803.424 where: short stacking energy: -316.568 Base-Backbone interact. energy: -2.505 local terms energy: -358.308298 where: bonds (distance) C4'-P energy: -71.783 bonds (distance) P-C4' energy: -57.140 flat angles C4'-P-C4' energy: -74.151 flat angles P-C4'-P energy: -57.118 tors. eta vs tors. theta energy: -98.118 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1171.834214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.834214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.234214 (E_RNA) where: Base-Base interactions energy: -710.501 where: short stacking energy: -319.573 Base-Backbone interact. energy: 0.309 local terms energy: -314.042286 where: bonds (distance) C4'-P energy: -51.177 bonds (distance) P-C4' energy: -64.053 flat angles C4'-P-C4' energy: -63.558 flat angles P-C4'-P energy: -52.571 tors. eta vs tors. theta energy: -82.684 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1139.175960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.175960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.575960 (E_RNA) where: Base-Base interactions energy: -662.861 where: short stacking energy: -270.126 Base-Backbone interact. energy: 1.813 local terms energy: -303.528165 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -73.494 flat angles P-C4'-P energy: -45.528 tors. eta vs tors. theta energy: -80.514 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -994.434186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.434186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.034186 (E_RNA) where: Base-Base interactions energy: -563.154 where: short stacking energy: -256.772 Base-Backbone interact. energy: -0.768 local terms energy: -290.111840 where: bonds (distance) C4'-P energy: -58.182 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -69.389 flat angles P-C4'-P energy: -47.751 tors. eta vs tors. theta energy: -64.395 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -963.711848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.711848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.911848 (E_RNA) where: Base-Base interactions energy: -619.745 where: short stacking energy: -245.637 Base-Backbone interact. energy: 0.416 local terms energy: -261.583375 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -49.416 flat angles C4'-P-C4' energy: -64.348 flat angles P-C4'-P energy: -47.711 tors. eta vs tors. theta energy: -54.578 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -875.050027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.050027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.050027 (E_RNA) where: Base-Base interactions energy: -458.347 where: short stacking energy: -194.236 Base-Backbone interact. energy: 2.619 local terms energy: -275.321817 where: bonds (distance) C4'-P energy: -59.079 bonds (distance) P-C4' energy: -65.263 flat angles C4'-P-C4' energy: -64.269 flat angles P-C4'-P energy: -43.944 tors. eta vs tors. theta energy: -42.766 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -823.541937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.541937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.541937 (E_RNA) where: Base-Base interactions energy: -453.124 where: short stacking energy: -196.202 Base-Backbone interact. energy: 0.459 local terms energy: -235.876291 where: bonds (distance) C4'-P energy: -60.886 bonds (distance) P-C4' energy: -65.002 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -735.543689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.543689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.343689 (E_RNA) where: Base-Base interactions energy: -399.470 where: short stacking energy: -174.985 Base-Backbone interact. energy: -0.590 local terms energy: -220.283957 where: bonds (distance) C4'-P energy: -61.285 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -29.445 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1302.732433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.732433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.532433 (E_RNA) where: Base-Base interactions energy: -836.298 where: short stacking energy: -337.301 Base-Backbone interact. energy: -0.852 local terms energy: -350.382222 where: bonds (distance) C4'-P energy: -60.617 bonds (distance) P-C4' energy: -70.869 flat angles C4'-P-C4' energy: -78.399 flat angles P-C4'-P energy: -44.470 tors. eta vs tors. theta energy: -96.027 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1296.846813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.846813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.446813 (E_RNA) where: Base-Base interactions energy: -804.973 where: short stacking energy: -321.795 Base-Backbone interact. energy: -1.526 local terms energy: -376.947953 where: bonds (distance) C4'-P energy: -66.738 bonds (distance) P-C4' energy: -76.668 flat angles C4'-P-C4' energy: -80.766 flat angles P-C4'-P energy: -55.226 tors. eta vs tors. theta energy: -97.550 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1244.890826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.890826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.690826 (E_RNA) where: Base-Base interactions energy: -781.662 where: short stacking energy: -336.103 Base-Backbone interact. energy: 1.509 local terms energy: -349.538084 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -66.928 flat angles C4'-P-C4' energy: -72.733 flat angles P-C4'-P energy: -52.292 tors. eta vs tors. theta energy: -107.397 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1169.038468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.038468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.638468 (E_RNA) where: Base-Base interactions energy: -703.258 where: short stacking energy: -294.760 Base-Backbone interact. energy: -1.727 local terms energy: -323.653416 where: bonds (distance) C4'-P energy: -59.928 bonds (distance) P-C4' energy: -63.679 flat angles C4'-P-C4' energy: -70.160 flat angles P-C4'-P energy: -47.769 tors. eta vs tors. theta energy: -82.117 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1161.974594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.974594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.974594 (E_RNA) where: Base-Base interactions energy: -687.441 where: short stacking energy: -292.153 Base-Backbone interact. energy: -1.005 local terms energy: -302.528069 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -70.074 flat angles C4'-P-C4' energy: -60.101 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -94.475 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1014.330284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.330284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.130284 (E_RNA) where: Base-Base interactions energy: -577.822 where: short stacking energy: -258.195 Base-Backbone interact. energy: -1.211 local terms energy: -293.097808 where: bonds (distance) C4'-P energy: -61.343 bonds (distance) P-C4' energy: -67.165 flat angles C4'-P-C4' energy: -67.768 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -59.297 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -980.117716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.117716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.517716 (E_RNA) where: Base-Base interactions energy: -598.634 where: short stacking energy: -226.686 Base-Backbone interact. energy: -2.255 local terms energy: -294.628663 where: bonds (distance) C4'-P energy: -66.707 bonds (distance) P-C4' energy: -66.086 flat angles C4'-P-C4' energy: -61.952 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -58.498 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -897.468328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.468328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.468328 (E_RNA) where: Base-Base interactions energy: -482.487 where: short stacking energy: -207.811 Base-Backbone interact. energy: -0.893 local terms energy: -279.088287 where: bonds (distance) C4'-P energy: -52.577 bonds (distance) P-C4' energy: -60.664 flat angles C4'-P-C4' energy: -61.464 flat angles P-C4'-P energy: -49.490 tors. eta vs tors. theta energy: -54.892 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -812.689858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.689858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.689858 (E_RNA) where: Base-Base interactions energy: -458.118 where: short stacking energy: -208.506 Base-Backbone interact. energy: 2.706 local terms energy: -222.277343 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -59.798 flat angles C4'-P-C4' energy: -60.475 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -29.328 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -701.675081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.675081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.075081 (E_RNA) where: Base-Base interactions energy: -355.186 where: short stacking energy: -145.909 Base-Backbone interact. energy: -0.550 local terms energy: -234.339345 where: bonds (distance) C4'-P energy: -61.555 bonds (distance) P-C4' energy: -61.278 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1312.309545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.309545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.909545 (E_RNA) where: Base-Base interactions energy: -832.810 where: short stacking energy: -343.408 Base-Backbone interact. energy: -1.571 local terms energy: -364.528879 where: bonds (distance) C4'-P energy: -73.844 bonds (distance) P-C4' energy: -54.581 flat angles C4'-P-C4' energy: -76.977 flat angles P-C4'-P energy: -54.570 tors. eta vs tors. theta energy: -104.557 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1280.519634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.519634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.319634 (E_RNA) where: Base-Base interactions energy: -829.510 where: short stacking energy: -333.923 Base-Backbone interact. energy: 0.219 local terms energy: -336.028778 where: bonds (distance) C4'-P energy: -64.194 bonds (distance) P-C4' energy: -65.039 flat angles C4'-P-C4' energy: -67.316 flat angles P-C4'-P energy: -42.843 tors. eta vs tors. theta energy: -96.637 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1261.054216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.054216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.654216 (E_RNA) where: Base-Base interactions energy: -780.957 where: short stacking energy: -338.430 Base-Backbone interact. energy: 1.220 local terms energy: -367.917194 where: bonds (distance) C4'-P energy: -69.164 bonds (distance) P-C4' energy: -64.696 flat angles C4'-P-C4' energy: -77.088 flat angles P-C4'-P energy: -57.307 tors. eta vs tors. theta energy: -99.662 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1191.987731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.987731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.787731 (E_RNA) where: Base-Base interactions energy: -725.476 where: short stacking energy: -285.158 Base-Backbone interact. energy: -0.791 local terms energy: -323.521091 where: bonds (distance) C4'-P energy: -56.275 bonds (distance) P-C4' energy: -64.051 flat angles C4'-P-C4' energy: -74.021 flat angles P-C4'-P energy: -46.287 tors. eta vs tors. theta energy: -82.887 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1117.051666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.051666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.051666 (E_RNA) where: Base-Base interactions energy: -616.036 where: short stacking energy: -267.742 Base-Backbone interact. energy: -1.792 local terms energy: -319.224234 where: bonds (distance) C4'-P energy: -73.861 bonds (distance) P-C4' energy: -66.029 flat angles C4'-P-C4' energy: -63.439 flat angles P-C4'-P energy: -43.682 tors. eta vs tors. theta energy: -72.213 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -991.824489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.824489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.624489 (E_RNA) where: Base-Base interactions energy: -575.122 where: short stacking energy: -241.352 Base-Backbone interact. energy: -0.938 local terms energy: -273.564126 where: bonds (distance) C4'-P energy: -51.997 bonds (distance) P-C4' energy: -64.444 flat angles C4'-P-C4' energy: -60.913 flat angles P-C4'-P energy: -44.781 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1015.764864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.764864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.164864 (E_RNA) where: Base-Base interactions energy: -643.582 where: short stacking energy: -240.434 Base-Backbone interact. energy: -1.591 local terms energy: -285.992350 where: bonds (distance) C4'-P energy: -54.289 bonds (distance) P-C4' energy: -57.740 flat angles C4'-P-C4' energy: -74.098 flat angles P-C4'-P energy: -47.522 tors. eta vs tors. theta energy: -52.343 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -898.696527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.696527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.496527 (E_RNA) where: Base-Base interactions energy: -499.159 where: short stacking energy: -209.829 Base-Backbone interact. energy: 0.251 local terms energy: -257.588688 where: bonds (distance) C4'-P energy: -65.721 bonds (distance) P-C4' energy: -57.088 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -41.035 tors. eta vs tors. theta energy: -43.745 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -815.333192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.333192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.333192 (E_RNA) where: Base-Base interactions energy: -434.393 where: short stacking energy: -201.261 Base-Backbone interact. energy: -2.063 local terms energy: -243.877256 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -55.300 flat angles C4'-P-C4' energy: -67.225 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -701.820553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.820553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.220553 (E_RNA) where: Base-Base interactions energy: -364.629 where: short stacking energy: -167.018 Base-Backbone interact. energy: -1.836 local terms energy: -232.755278 where: bonds (distance) C4'-P energy: -58.305 bonds (distance) P-C4' energy: -58.331 flat angles C4'-P-C4' energy: -55.350 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -30.382 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1307.061520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.061520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.861520 (E_RNA) where: Base-Base interactions energy: -831.949 where: short stacking energy: -329.947 Base-Backbone interact. energy: -2.446 local terms energy: -357.467048 where: bonds (distance) C4'-P energy: -59.438 bonds (distance) P-C4' energy: -66.629 flat angles C4'-P-C4' energy: -75.506 flat angles P-C4'-P energy: -54.383 tors. eta vs tors. theta energy: -101.512 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1271.882354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.882354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.482354 (E_RNA) where: Base-Base interactions energy: -799.117 where: short stacking energy: -321.977 Base-Backbone interact. energy: -2.022 local terms energy: -357.343429 where: bonds (distance) C4'-P energy: -69.622 bonds (distance) P-C4' energy: -64.954 flat angles C4'-P-C4' energy: -74.948 flat angles P-C4'-P energy: -52.959 tors. eta vs tors. theta energy: -94.861 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1235.636579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.636579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.836579 (E_RNA) where: Base-Base interactions energy: -791.080 where: short stacking energy: -320.295 Base-Backbone interact. energy: -2.101 local terms energy: -332.656041 where: bonds (distance) C4'-P energy: -59.678 bonds (distance) P-C4' energy: -59.628 flat angles C4'-P-C4' energy: -69.991 flat angles P-C4'-P energy: -46.786 tors. eta vs tors. theta energy: -96.573 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1163.294685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.294685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.294685 (E_RNA) where: Base-Base interactions energy: -711.724 where: short stacking energy: -297.393 Base-Backbone interact. energy: -2.567 local terms energy: -305.003937 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -66.861 flat angles C4'-P-C4' energy: -64.757 flat angles P-C4'-P energy: -45.866 tors. eta vs tors. theta energy: -79.100 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1130.348092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.348092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.148092 (E_RNA) where: Base-Base interactions energy: -637.156 where: short stacking energy: -283.448 Base-Backbone interact. energy: -1.844 local terms energy: -322.147982 where: bonds (distance) C4'-P energy: -60.075 bonds (distance) P-C4' energy: -64.451 flat angles C4'-P-C4' energy: -75.331 flat angles P-C4'-P energy: -43.081 tors. eta vs tors. theta energy: -79.209 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1026.236981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.236981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.436981 (E_RNA) where: Base-Base interactions energy: -588.146 where: short stacking energy: -247.089 Base-Backbone interact. energy: -1.411 local terms energy: -299.879295 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -76.172 flat angles C4'-P-C4' energy: -69.032 flat angles P-C4'-P energy: -40.771 tors. eta vs tors. theta energy: -63.769 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -948.789994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.789994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.589994 (E_RNA) where: Base-Base interactions energy: -596.099 where: short stacking energy: -254.896 Base-Backbone interact. energy: -1.539 local terms energy: -271.951297 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -62.804 flat angles C4'-P-C4' energy: -70.406 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -63.787 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -887.337543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.337543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.537543 (E_RNA) where: Base-Base interactions energy: -478.131 where: short stacking energy: -179.432 Base-Backbone interact. energy: -1.046 local terms energy: -271.360446 where: bonds (distance) C4'-P energy: -54.596 bonds (distance) P-C4' energy: -62.683 flat angles C4'-P-C4' energy: -69.870 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -836.322399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.322399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.922399 (E_RNA) where: Base-Base interactions energy: -459.716 where: short stacking energy: -196.375 Base-Backbone interact. energy: 2.767 local terms energy: -238.973486 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -44.412 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -685.010691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.010691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.410691 (E_RNA) where: Base-Base interactions energy: -350.655 where: short stacking energy: -152.743 Base-Backbone interact. energy: -0.271 local terms energy: -222.484884 where: bonds (distance) C4'-P energy: -63.286 bonds (distance) P-C4' energy: -64.895 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -13.757 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1294.452517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.452517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.052517 (E_RNA) where: Base-Base interactions energy: -811.679 where: short stacking energy: -324.519 Base-Backbone interact. energy: -3.825 local terms energy: -365.548491 where: bonds (distance) C4'-P energy: -71.016 bonds (distance) P-C4' energy: -80.048 flat angles C4'-P-C4' energy: -68.355 flat angles P-C4'-P energy: -46.229 tors. eta vs tors. theta energy: -99.899 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1270.270598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.270598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.070598 (E_RNA) where: Base-Base interactions energy: -808.193 where: short stacking energy: -322.194 Base-Backbone interact. energy: 0.628 local terms energy: -347.505872 where: bonds (distance) C4'-P energy: -69.490 bonds (distance) P-C4' energy: -62.473 flat angles C4'-P-C4' energy: -80.134 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -96.349 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1245.594010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.594010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.394010 (E_RNA) where: Base-Base interactions energy: -774.122 where: short stacking energy: -307.766 Base-Backbone interact. energy: 0.041 local terms energy: -356.312168 where: bonds (distance) C4'-P energy: -68.687 bonds (distance) P-C4' energy: -71.720 flat angles C4'-P-C4' energy: -74.883 flat angles P-C4'-P energy: -42.309 tors. eta vs tors. theta energy: -98.713 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1153.249803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.249803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.849803 (E_RNA) where: Base-Base interactions energy: -694.548 where: short stacking energy: -280.322 Base-Backbone interact. energy: -0.594 local terms energy: -317.707551 where: bonds (distance) C4'-P energy: -60.361 bonds (distance) P-C4' energy: -66.302 flat angles C4'-P-C4' energy: -66.994 flat angles P-C4'-P energy: -49.753 tors. eta vs tors. theta energy: -74.297 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1172.187172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.187172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.787172 (E_RNA) where: Base-Base interactions energy: -675.301 where: short stacking energy: -278.638 Base-Backbone interact. energy: 0.641 local terms energy: -321.127833 where: bonds (distance) C4'-P energy: -62.805 bonds (distance) P-C4' energy: -64.589 flat angles C4'-P-C4' energy: -64.519 flat angles P-C4'-P energy: -52.378 tors. eta vs tors. theta energy: -76.837 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -998.892451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.892451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.492451 (E_RNA) where: Base-Base interactions energy: -572.839 where: short stacking energy: -235.141 Base-Backbone interact. energy: -1.723 local terms energy: -283.929789 where: bonds (distance) C4'-P energy: -66.554 bonds (distance) P-C4' energy: -68.613 flat angles C4'-P-C4' energy: -61.919 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -55.079 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -951.234494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.234494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.834494 (E_RNA) where: Base-Base interactions energy: -572.692 where: short stacking energy: -242.444 Base-Backbone interact. energy: 1.667 local terms energy: -293.809649 where: bonds (distance) C4'-P energy: -56.670 bonds (distance) P-C4' energy: -58.921 flat angles C4'-P-C4' energy: -62.851 flat angles P-C4'-P energy: -45.903 tors. eta vs tors. theta energy: -69.464 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -873.025266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.025266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.425266 (E_RNA) where: Base-Base interactions energy: -475.433 where: short stacking energy: -199.972 Base-Backbone interact. energy: -2.338 local terms energy: -256.654108 where: bonds (distance) C4'-P energy: -54.508 bonds (distance) P-C4' energy: -54.217 flat angles C4'-P-C4' energy: -68.770 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -848.505696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.505696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.305696 (E_RNA) where: Base-Base interactions energy: -450.187 where: short stacking energy: -197.570 Base-Backbone interact. energy: 2.231 local terms energy: -258.349541 where: bonds (distance) C4'-P energy: -64.887 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -69.590 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -736.380288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.380288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.980288 (E_RNA) where: Base-Base interactions energy: -401.114 where: short stacking energy: -184.038 Base-Backbone interact. energy: -1.425 local terms energy: -220.441536 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1301.289188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.289188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.089188 (E_RNA) where: Base-Base interactions energy: -813.279 where: short stacking energy: -324.313 Base-Backbone interact. energy: -0.925 local terms energy: -371.885065 where: bonds (distance) C4'-P energy: -68.339 bonds (distance) P-C4' energy: -74.114 flat angles C4'-P-C4' energy: -78.860 flat angles P-C4'-P energy: -57.431 tors. eta vs tors. theta energy: -93.141 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1285.577617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.577617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.177617 (E_RNA) where: Base-Base interactions energy: -817.464 where: short stacking energy: -318.184 Base-Backbone interact. energy: 0.319 local terms energy: -355.031803 where: bonds (distance) C4'-P energy: -64.637 bonds (distance) P-C4' energy: -71.741 flat angles C4'-P-C4' energy: -75.090 flat angles P-C4'-P energy: -47.206 tors. eta vs tors. theta energy: -96.357 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1264.865327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.865327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.665327 (E_RNA) where: Base-Base interactions energy: -803.842 where: short stacking energy: -318.824 Base-Backbone interact. energy: -2.902 local terms energy: -351.921886 where: bonds (distance) C4'-P energy: -70.803 bonds (distance) P-C4' energy: -61.127 flat angles C4'-P-C4' energy: -65.200 flat angles P-C4'-P energy: -52.987 tors. eta vs tors. theta energy: -101.805 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1189.012524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.012524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.012524 (E_RNA) where: Base-Base interactions energy: -685.509 where: short stacking energy: -294.457 Base-Backbone interact. energy: -2.500 local terms energy: -330.003872 where: bonds (distance) C4'-P energy: -63.822 bonds (distance) P-C4' energy: -61.909 flat angles C4'-P-C4' energy: -69.398 flat angles P-C4'-P energy: -45.463 tors. eta vs tors. theta energy: -89.411 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1134.260133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.260133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.860133 (E_RNA) where: Base-Base interactions energy: -684.833 where: short stacking energy: -286.340 Base-Backbone interact. energy: -0.193 local terms energy: -308.833846 where: bonds (distance) C4'-P energy: -56.899 bonds (distance) P-C4' energy: -64.795 flat angles C4'-P-C4' energy: -66.964 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -82.335 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1017.551269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.551269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.751269 (E_RNA) where: Base-Base interactions energy: -570.699 where: short stacking energy: -254.533 Base-Backbone interact. energy: 0.641 local terms energy: -310.692810 where: bonds (distance) C4'-P energy: -70.096 bonds (distance) P-C4' energy: -67.314 flat angles C4'-P-C4' energy: -59.200 flat angles P-C4'-P energy: -46.017 tors. eta vs tors. theta energy: -68.067 Dist. restrs. and SS energy: -136.800 (S_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: 89 Temperature: 1.200000 Total energy: -921.946656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.946656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.546656 (E_RNA) where: Base-Base interactions energy: -559.620 where: short stacking energy: -239.742 Base-Backbone interact. energy: -0.694 local terms energy: -275.232660 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -63.734 flat angles C4'-P-C4' energy: -59.082 flat angles P-C4'-P energy: -40.625 tors. eta vs tors. theta energy: -57.234 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -935.641040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.641040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.441040 (E_RNA) where: Base-Base interactions energy: -507.154 where: short stacking energy: -219.526 Base-Backbone interact. energy: 1.160 local terms energy: -287.447235 where: bonds (distance) C4'-P energy: -69.695 bonds (distance) P-C4' energy: -63.624 flat angles C4'-P-C4' energy: -62.590 flat angles P-C4'-P energy: -41.205 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -867.645587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.645587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.045587 (E_RNA) where: Base-Base interactions energy: -465.198 where: short stacking energy: -192.601 Base-Backbone interact. energy: -0.497 local terms energy: -263.350043 where: bonds (distance) C4'-P energy: -59.299 bonds (distance) P-C4' energy: -68.324 flat angles C4'-P-C4' energy: -58.184 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -717.757435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.757435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.957435 (E_RNA) where: Base-Base interactions energy: -376.237 where: short stacking energy: -171.680 Base-Backbone interact. energy: -0.015 local terms energy: -240.705446 where: bonds (distance) C4'-P energy: -58.527 bonds (distance) P-C4' energy: -60.197 flat angles C4'-P-C4' energy: -56.658 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1319.938758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.938758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.338758 (E_RNA) where: Base-Base interactions energy: -828.723 where: short stacking energy: -353.625 Base-Backbone interact. energy: 0.620 local terms energy: -380.235327 where: bonds (distance) C4'-P energy: -70.967 bonds (distance) P-C4' energy: -75.631 flat angles C4'-P-C4' energy: -80.797 flat angles P-C4'-P energy: -45.128 tors. eta vs tors. theta energy: -107.712 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1259.729006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.729006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.529006 (E_RNA) where: Base-Base interactions energy: -792.364 where: short stacking energy: -333.708 Base-Backbone interact. energy: 0.283 local terms energy: -352.447745 where: bonds (distance) C4'-P energy: -59.235 bonds (distance) P-C4' energy: -72.393 flat angles C4'-P-C4' energy: -69.222 flat angles P-C4'-P energy: -56.407 tors. eta vs tors. theta energy: -95.191 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1248.498229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.498229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.298229 (E_RNA) where: Base-Base interactions energy: -737.487 where: short stacking energy: -312.608 Base-Backbone interact. energy: 0.466 local terms energy: -333.277105 where: bonds (distance) C4'-P energy: -65.855 bonds (distance) P-C4' energy: -66.583 flat angles C4'-P-C4' energy: -74.039 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -87.781 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1239.748381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.748381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.348381 (E_RNA) where: Base-Base interactions energy: -789.637 where: short stacking energy: -327.489 Base-Backbone interact. energy: -1.829 local terms energy: -334.883244 where: bonds (distance) C4'-P energy: -58.460 bonds (distance) P-C4' energy: -63.227 flat angles C4'-P-C4' energy: -69.796 flat angles P-C4'-P energy: -46.176 tors. eta vs tors. theta energy: -97.224 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1085.095221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.095221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.095221 (E_RNA) where: Base-Base interactions energy: -647.829 where: short stacking energy: -267.481 Base-Backbone interact. energy: -2.093 local terms energy: -291.174191 where: bonds (distance) C4'-P energy: -53.553 bonds (distance) P-C4' energy: -62.954 flat angles C4'-P-C4' energy: -59.866 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -75.880 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1009.853205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.853205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.853205 (E_RNA) where: Base-Base interactions energy: -579.688 where: short stacking energy: -253.680 Base-Backbone interact. energy: -3.160 local terms energy: -292.005612 where: bonds (distance) C4'-P energy: -62.839 bonds (distance) P-C4' energy: -59.472 flat angles C4'-P-C4' energy: -71.591 flat angles P-C4'-P energy: -45.477 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -969.579838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.579838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.779838 (E_RNA) where: Base-Base interactions energy: -539.556 where: short stacking energy: -231.078 Base-Backbone interact. energy: -1.720 local terms energy: -291.503765 where: bonds (distance) C4'-P energy: -67.689 bonds (distance) P-C4' energy: -63.241 flat angles C4'-P-C4' energy: -67.541 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -56.815 Dist. restrs. and SS energy: -136.800 (S_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: 1.250000 Total energy: -927.703423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.703423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.103423 (E_RNA) where: Base-Base interactions energy: -560.650 where: short stacking energy: -233.921 Base-Backbone interact. energy: -0.303 local terms energy: -282.150820 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -55.812 flat angles C4'-P-C4' energy: -63.824 flat angles P-C4'-P energy: -43.249 tors. eta vs tors. theta energy: -67.298 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -869.241541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.241541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.641541 (E_RNA) where: Base-Base interactions energy: -482.158 where: short stacking energy: -199.595 Base-Backbone interact. energy: -0.462 local terms energy: -248.021582 where: bonds (distance) C4'-P energy: -57.947 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -43.433 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -711.659926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.659926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.259926 (E_RNA) where: Base-Base interactions energy: -394.926 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.318 local terms energy: -203.015874 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -56.069 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -24.446 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1328.102487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.102487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.702487 (E_RNA) where: Base-Base interactions energy: -839.780 where: short stacking energy: -352.814 Base-Backbone interact. energy: -3.749 local terms energy: -371.173295 where: bonds (distance) C4'-P energy: -73.145 bonds (distance) P-C4' energy: -66.353 flat angles C4'-P-C4' energy: -74.850 flat angles P-C4'-P energy: -49.910 tors. eta vs tors. theta energy: -106.915 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1280.572298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.572298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.372298 (E_RNA) where: Base-Base interactions energy: -804.060 where: short stacking energy: -348.211 Base-Backbone interact. energy: 0.795 local terms energy: -362.107751 where: bonds (distance) C4'-P energy: -63.909 bonds (distance) P-C4' energy: -68.744 flat angles C4'-P-C4' energy: -75.785 flat angles P-C4'-P energy: -49.749 tors. eta vs tors. theta energy: -103.920 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1220.928797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.928797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.528797 (E_RNA) where: Base-Base interactions energy: -694.764 where: short stacking energy: -291.878 Base-Backbone interact. energy: -0.803 local terms energy: -348.961382 where: bonds (distance) C4'-P energy: -65.962 bonds (distance) P-C4' energy: -71.251 flat angles C4'-P-C4' energy: -75.475 flat angles P-C4'-P energy: -46.996 tors. eta vs tors. theta energy: -89.277 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1204.505230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.505230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.905230 (E_RNA) where: Base-Base interactions energy: -764.786 where: short stacking energy: -303.593 Base-Backbone interact. energy: -1.467 local terms energy: -326.653013 where: bonds (distance) C4'-P energy: -59.025 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -74.452 flat angles P-C4'-P energy: -45.016 tors. eta vs tors. theta energy: -96.247 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1090.050044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.050044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.450044 (E_RNA) where: Base-Base interactions energy: -647.703 where: short stacking energy: -268.422 Base-Backbone interact. energy: -0.797 local terms energy: -302.949929 where: bonds (distance) C4'-P energy: -61.470 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -67.023 flat angles P-C4'-P energy: -46.332 tors. eta vs tors. theta energy: -76.759 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -952.849902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.849902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.649902 (E_RNA) where: Base-Base interactions energy: -551.453 where: short stacking energy: -225.954 Base-Backbone interact. energy: -0.247 local terms energy: -258.949983 where: bonds (distance) C4'-P energy: -60.337 bonds (distance) P-C4' energy: -56.223 flat angles C4'-P-C4' energy: -69.806 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -955.565193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.565193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.765193 (E_RNA) where: Base-Base interactions energy: -543.991 where: short stacking energy: -234.924 Base-Backbone interact. energy: -1.392 local terms energy: -273.382261 where: bonds (distance) C4'-P energy: -56.119 bonds (distance) P-C4' energy: -65.862 flat angles C4'-P-C4' energy: -57.583 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -54.789 Dist. restrs. and SS energy: -136.800 (S_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: 1.250000 Total energy: -933.223649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.223649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.823649 (E_RNA) where: Base-Base interactions energy: -570.887 where: short stacking energy: -234.143 Base-Backbone interact. energy: -1.802 local terms energy: -274.134613 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -66.144 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -67.594 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -874.748565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.748565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.548565 (E_RNA) where: Base-Base interactions energy: -479.013 where: short stacking energy: -203.295 Base-Backbone interact. energy: -1.772 local terms energy: -251.763619 where: bonds (distance) C4'-P energy: -57.934 bonds (distance) P-C4' energy: -55.508 flat angles C4'-P-C4' energy: -59.095 flat angles P-C4'-P energy: -43.356 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -687.191618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.191618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.391618 (E_RNA) where: Base-Base interactions energy: -360.297 where: short stacking energy: -160.122 Base-Backbone interact. energy: 1.944 local terms energy: -219.037784 where: bonds (distance) C4'-P energy: -61.157 bonds (distance) P-C4' energy: -63.218 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1333.574727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.574727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.974727 (E_RNA) where: Base-Base interactions energy: -852.333 where: short stacking energy: -341.230 Base-Backbone interact. energy: -2.365 local terms energy: -367.276470 where: bonds (distance) C4'-P energy: -65.863 bonds (distance) P-C4' energy: -65.172 flat angles C4'-P-C4' energy: -77.209 flat angles P-C4'-P energy: -49.755 tors. eta vs tors. theta energy: -109.277 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1285.975923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.975923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.575923 (E_RNA) where: Base-Base interactions energy: -811.740 where: short stacking energy: -351.335 Base-Backbone interact. energy: -0.951 local terms energy: -359.884587 where: bonds (distance) C4'-P energy: -67.974 bonds (distance) P-C4' energy: -70.716 flat angles C4'-P-C4' energy: -78.581 flat angles P-C4'-P energy: -45.745 tors. eta vs tors. theta energy: -96.869 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1192.622423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.622423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.822423 (E_RNA) where: Base-Base interactions energy: -695.832 where: short stacking energy: -304.869 Base-Backbone interact. energy: -1.260 local terms energy: -322.731149 where: bonds (distance) C4'-P energy: -62.513 bonds (distance) P-C4' energy: -64.810 flat angles C4'-P-C4' energy: -62.127 flat angles P-C4'-P energy: -54.148 tors. eta vs tors. theta energy: -79.133 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1206.743772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.743772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.343772 (E_RNA) where: Base-Base interactions energy: -755.448 where: short stacking energy: -306.030 Base-Backbone interact. energy: -0.876 local terms energy: -337.019149 where: bonds (distance) C4'-P energy: -62.652 bonds (distance) P-C4' energy: -72.126 flat angles C4'-P-C4' energy: -68.288 flat angles P-C4'-P energy: -38.163 tors. eta vs tors. theta energy: -95.791 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1105.830265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.830265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.830265 (E_RNA) where: Base-Base interactions energy: -633.995 where: short stacking energy: -251.301 Base-Backbone interact. energy: -0.606 local terms energy: -327.229499 where: bonds (distance) C4'-P energy: -74.235 bonds (distance) P-C4' energy: -61.422 flat angles C4'-P-C4' energy: -70.332 flat angles P-C4'-P energy: -52.150 tors. eta vs tors. theta energy: -69.091 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -977.543948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.543948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.343948 (E_RNA) where: Base-Base interactions energy: -554.664 where: short stacking energy: -253.824 Base-Backbone interact. energy: -3.452 local terms energy: -286.228013 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -56.376 flat angles C4'-P-C4' energy: -75.949 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -63.538 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -959.242943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.242943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.042943 (E_RNA) where: Base-Base interactions energy: -527.193 where: short stacking energy: -223.964 Base-Backbone interact. energy: 2.219 local terms energy: -292.068131 where: bonds (distance) C4'-P energy: -58.426 bonds (distance) P-C4' energy: -65.791 flat angles C4'-P-C4' energy: -67.894 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -61.955 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -941.252610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.252610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.452610 (E_RNA) where: Base-Base interactions energy: -576.355 where: short stacking energy: -239.128 Base-Backbone interact. energy: -0.117 local terms energy: -281.980519 where: bonds (distance) C4'-P energy: -64.000 bonds (distance) P-C4' energy: -58.365 flat angles C4'-P-C4' energy: -62.893 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -56.279 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -859.095058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.095058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.695058 (E_RNA) where: Base-Base interactions energy: -482.292 where: short stacking energy: -187.903 Base-Backbone interact. energy: 1.932 local terms energy: -238.335278 where: bonds (distance) C4'-P energy: -58.366 bonds (distance) P-C4' energy: -64.152 flat angles C4'-P-C4' energy: -57.215 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -711.985030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.985030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.185030 (E_RNA) where: Base-Base interactions energy: -378.179 where: short stacking energy: -148.653 Base-Backbone interact. energy: 0.837 local terms energy: -224.843027 where: bonds (distance) C4'-P energy: -55.321 bonds (distance) P-C4' energy: -56.330 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1305.787686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.787686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.387686 (E_RNA) where: Base-Base interactions energy: -825.727 where: short stacking energy: -352.051 Base-Backbone interact. energy: -3.197 local terms energy: -363.463835 where: bonds (distance) C4'-P energy: -63.191 bonds (distance) P-C4' energy: -69.329 flat angles C4'-P-C4' energy: -79.239 flat angles P-C4'-P energy: -47.036 tors. eta vs tors. theta energy: -104.669 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1279.369367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.369367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.169367 (E_RNA) where: Base-Base interactions energy: -814.153 where: short stacking energy: -332.482 Base-Backbone interact. energy: 4.921 local terms energy: -354.937372 where: bonds (distance) C4'-P energy: -73.805 bonds (distance) P-C4' energy: -68.541 flat angles C4'-P-C4' energy: -71.218 flat angles P-C4'-P energy: -45.199 tors. eta vs tors. theta energy: -96.175 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1237.982926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.982926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.582926 (E_RNA) where: Base-Base interactions energy: -712.798 where: short stacking energy: -319.575 Base-Backbone interact. energy: -0.202 local terms energy: -348.582562 where: bonds (distance) C4'-P energy: -61.799 bonds (distance) P-C4' energy: -72.788 flat angles C4'-P-C4' energy: -76.347 flat angles P-C4'-P energy: -55.313 tors. eta vs tors. theta energy: -82.336 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1190.256823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.256823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.656823 (E_RNA) where: Base-Base interactions energy: -743.631 where: short stacking energy: -312.237 Base-Backbone interact. energy: -1.700 local terms energy: -333.326162 where: bonds (distance) C4'-P energy: -56.291 bonds (distance) P-C4' energy: -67.624 flat angles C4'-P-C4' energy: -67.380 flat angles P-C4'-P energy: -51.590 tors. eta vs tors. theta energy: -90.442 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1114.376767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.376767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.376767 (E_RNA) where: Base-Base interactions energy: -656.888 where: short stacking energy: -292.397 Base-Backbone interact. energy: 0.048 local terms energy: -313.537355 where: bonds (distance) C4'-P energy: -58.831 bonds (distance) P-C4' energy: -61.092 flat angles C4'-P-C4' energy: -76.108 flat angles P-C4'-P energy: -44.733 tors. eta vs tors. theta energy: -72.774 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -984.080389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.080389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.880389 (E_RNA) where: Base-Base interactions energy: -554.948 where: short stacking energy: -235.250 Base-Backbone interact. energy: 0.200 local terms energy: -287.132148 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -71.701 flat angles C4'-P-C4' energy: -72.004 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -69.094 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -928.700420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.700420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.300420 (E_RNA) where: Base-Base interactions energy: -510.625 where: short stacking energy: -218.170 Base-Backbone interact. energy: -3.167 local terms energy: -274.507857 where: bonds (distance) C4'-P energy: -60.220 bonds (distance) P-C4' energy: -59.984 flat angles C4'-P-C4' energy: -58.889 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -53.566 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -888.521427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.521427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.921427 (E_RNA) where: Base-Base interactions energy: -487.007 where: short stacking energy: -206.373 Base-Backbone interact. energy: -0.554 local terms energy: -262.359839 where: bonds (distance) C4'-P energy: -72.673 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -62.503 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -891.954958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.954958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.954958 (E_RNA) where: Base-Base interactions energy: -549.325 where: short stacking energy: -229.127 Base-Backbone interact. energy: 0.030 local terms energy: -261.659692 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -66.232 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -65.129 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -769.339070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.339070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.739070 (E_RNA) where: Base-Base interactions energy: -417.514 where: short stacking energy: -191.562 Base-Backbone interact. energy: 0.229 local terms energy: -240.454141 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -63.063 flat angles C4'-P-C4' energy: -71.654 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1295.376556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.376556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.176556 (E_RNA) where: Base-Base interactions energy: -818.745 where: short stacking energy: -338.907 Base-Backbone interact. energy: -2.415 local terms energy: -359.016958 where: bonds (distance) C4'-P energy: -67.261 bonds (distance) P-C4' energy: -64.753 flat angles C4'-P-C4' energy: -72.987 flat angles P-C4'-P energy: -52.849 tors. eta vs tors. theta energy: -101.166 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1270.284006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.284006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.884006 (E_RNA) where: Base-Base interactions energy: -795.899 where: short stacking energy: -338.556 Base-Backbone interact. energy: 1.232 local terms energy: -362.217501 where: bonds (distance) C4'-P energy: -71.165 bonds (distance) P-C4' energy: -62.053 flat angles C4'-P-C4' energy: -79.685 flat angles P-C4'-P energy: -48.715 tors. eta vs tors. theta energy: -100.599 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1248.311473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.311473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.111473 (E_RNA) where: Base-Base interactions energy: -733.281 where: short stacking energy: -292.802 Base-Backbone interact. energy: -1.644 local terms energy: -335.186739 where: bonds (distance) C4'-P energy: -64.572 bonds (distance) P-C4' energy: -71.677 flat angles C4'-P-C4' energy: -73.013 flat angles P-C4'-P energy: -49.617 tors. eta vs tors. theta energy: -76.308 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1209.663051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.663051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.263051 (E_RNA) where: Base-Base interactions energy: -756.425 where: short stacking energy: -314.693 Base-Backbone interact. energy: -0.665 local terms energy: -339.173522 where: bonds (distance) C4'-P energy: -65.632 bonds (distance) P-C4' energy: -60.550 flat angles C4'-P-C4' energy: -74.290 flat angles P-C4'-P energy: -47.822 tors. eta vs tors. theta energy: -90.880 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1104.905286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.905286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.305286 (E_RNA) where: Base-Base interactions energy: -655.788 where: short stacking energy: -295.519 Base-Backbone interact. energy: 1.235 local terms energy: -311.752828 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -68.013 flat angles C4'-P-C4' energy: -65.408 flat angles P-C4'-P energy: -50.191 tors. eta vs tors. theta energy: -76.503 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1049.016822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.016822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.816822 (E_RNA) where: Base-Base interactions energy: -597.559 where: short stacking energy: -279.081 Base-Backbone interact. energy: 1.684 local terms energy: -310.941205 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -73.352 flat angles C4'-P-C4' energy: -59.547 flat angles P-C4'-P energy: -47.945 tors. eta vs tors. theta energy: -82.871 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -928.947456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.947456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.747456 (E_RNA) where: Base-Base interactions energy: -511.597 where: short stacking energy: -227.375 Base-Backbone interact. energy: -0.620 local terms energy: -274.530546 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -65.628 flat angles C4'-P-C4' energy: -66.147 flat angles P-C4'-P energy: -51.222 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -877.081474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.081474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.281474 (E_RNA) where: Base-Base interactions energy: -533.219 where: short stacking energy: -240.428 Base-Backbone interact. energy: -0.527 local terms energy: -206.535039 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -53.950 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -914.335517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.335517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.535517 (E_RNA) where: Base-Base interactions energy: -574.142 where: short stacking energy: -229.325 Base-Backbone interact. energy: 0.759 local terms energy: -258.152167 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -60.806 flat angles C4'-P-C4' energy: -62.290 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -715.747395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.747395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.947395 (E_RNA) where: Base-Base interactions energy: -374.297 where: short stacking energy: -169.303 Base-Backbone interact. energy: 1.014 local terms energy: -232.663766 where: bonds (distance) C4'-P energy: -50.989 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -69.124 flat angles P-C4'-P energy: -39.301 tors. eta vs tors. theta energy: -16.553 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1309.595955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.595955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.195955 (E_RNA) where: Base-Base interactions energy: -843.032 where: short stacking energy: -333.815 Base-Backbone interact. energy: -3.552 local terms energy: -349.612073 where: bonds (distance) C4'-P energy: -58.425 bonds (distance) P-C4' energy: -64.144 flat angles C4'-P-C4' energy: -72.362 flat angles P-C4'-P energy: -53.912 tors. eta vs tors. theta energy: -100.769 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1260.769046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.769046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.369046 (E_RNA) where: Base-Base interactions energy: -781.779 where: short stacking energy: -334.163 Base-Backbone interact. energy: 1.709 local terms energy: -367.299122 where: bonds (distance) C4'-P energy: -65.899 bonds (distance) P-C4' energy: -71.654 flat angles C4'-P-C4' energy: -76.673 flat angles P-C4'-P energy: -50.580 tors. eta vs tors. theta energy: -102.493 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1243.861852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.861852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.661852 (E_RNA) where: Base-Base interactions energy: -736.971 where: short stacking energy: -303.758 Base-Backbone interact. energy: -2.997 local terms energy: -325.694139 where: bonds (distance) C4'-P energy: -64.362 bonds (distance) P-C4' energy: -63.005 flat angles C4'-P-C4' energy: -74.246 flat angles P-C4'-P energy: -46.129 tors. eta vs tors. theta energy: -77.953 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1180.114769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.114769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.914769 (E_RNA) where: Base-Base interactions energy: -740.113 where: short stacking energy: -315.322 Base-Backbone interact. energy: -2.024 local terms energy: -322.777918 where: bonds (distance) C4'-P energy: -66.680 bonds (distance) P-C4' energy: -61.697 flat angles C4'-P-C4' energy: -65.556 flat angles P-C4'-P energy: -46.534 tors. eta vs tors. theta energy: -82.312 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1111.443739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.443739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.843739 (E_RNA) where: Base-Base interactions energy: -675.017 where: short stacking energy: -295.911 Base-Backbone interact. energy: 2.937 local terms energy: -300.764263 where: bonds (distance) C4'-P energy: -64.910 bonds (distance) P-C4' energy: -55.880 flat angles C4'-P-C4' energy: -70.231 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -71.181 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1004.923560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.923560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.723560 (E_RNA) where: Base-Base interactions energy: -555.891 where: short stacking energy: -239.408 Base-Backbone interact. energy: -0.433 local terms energy: -306.399797 where: bonds (distance) C4'-P energy: -66.958 bonds (distance) P-C4' energy: -67.496 flat angles C4'-P-C4' energy: -64.663 flat angles P-C4'-P energy: -42.169 tors. eta vs tors. theta energy: -65.114 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -949.128774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.128774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.728774 (E_RNA) where: Base-Base interactions energy: -526.282 where: short stacking energy: -242.361 Base-Backbone interact. energy: 0.191 local terms energy: -282.637157 where: bonds (distance) C4'-P energy: -68.690 bonds (distance) P-C4' energy: -59.612 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -60.941 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -876.877864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.877864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.277864 (E_RNA) where: Base-Base interactions energy: -522.880 where: short stacking energy: -207.277 Base-Backbone interact. energy: -0.953 local terms energy: -268.445305 where: bonds (distance) C4'-P energy: -59.357 bonds (distance) P-C4' energy: -66.303 flat angles C4'-P-C4' energy: -63.323 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -886.673908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.673908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.273908 (E_RNA) where: Base-Base interactions energy: -481.664 where: short stacking energy: -196.353 Base-Backbone interact. energy: -0.477 local terms energy: -264.133039 where: bonds (distance) C4'-P energy: -64.748 bonds (distance) P-C4' energy: -63.327 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -729.749227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.749227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.149227 (E_RNA) where: Base-Base interactions energy: -382.563 where: short stacking energy: -160.897 Base-Backbone interact. energy: -1.740 local terms energy: -233.846193 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -63.613 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1324.235311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.235311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.235311 (E_RNA) where: Base-Base interactions energy: -860.745 where: short stacking energy: -332.127 Base-Backbone interact. energy: -1.038 local terms energy: -354.452186 where: bonds (distance) C4'-P energy: -63.819 bonds (distance) P-C4' energy: -66.819 flat angles C4'-P-C4' energy: -72.248 flat angles P-C4'-P energy: -50.992 tors. eta vs tors. theta energy: -100.574 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1285.499547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.499547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.899547 (E_RNA) where: Base-Base interactions energy: -821.274 where: short stacking energy: -347.123 Base-Backbone interact. energy: -0.856 local terms energy: -351.769365 where: bonds (distance) C4'-P energy: -59.126 bonds (distance) P-C4' energy: -71.791 flat angles C4'-P-C4' energy: -75.342 flat angles P-C4'-P energy: -48.924 tors. eta vs tors. theta energy: -96.587 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1258.101315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.101315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.901315 (E_RNA) where: Base-Base interactions energy: -736.723 where: short stacking energy: -305.307 Base-Backbone interact. energy: -0.338 local terms energy: -342.840145 where: bonds (distance) C4'-P energy: -70.713 bonds (distance) P-C4' energy: -67.922 flat angles C4'-P-C4' energy: -76.259 flat angles P-C4'-P energy: -45.540 tors. eta vs tors. theta energy: -82.407 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1174.154006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.154006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.354006 (E_RNA) where: Base-Base interactions energy: -729.486 where: short stacking energy: -301.394 Base-Backbone interact. energy: -2.802 local terms energy: -332.066180 where: bonds (distance) C4'-P energy: -66.524 bonds (distance) P-C4' energy: -55.288 flat angles C4'-P-C4' energy: -68.572 flat angles P-C4'-P energy: -53.711 tors. eta vs tors. theta energy: -87.972 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1126.802360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.802360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.402360 (E_RNA) where: Base-Base interactions energy: -663.655 where: short stacking energy: -267.765 Base-Backbone interact. energy: -0.169 local terms energy: -322.578786 where: bonds (distance) C4'-P energy: -61.154 bonds (distance) P-C4' energy: -69.382 flat angles C4'-P-C4' energy: -67.701 flat angles P-C4'-P energy: -51.411 tors. eta vs tors. theta energy: -72.931 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1047.360039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.360039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.560039 (E_RNA) where: Base-Base interactions energy: -596.770 where: short stacking energy: -265.105 Base-Backbone interact. energy: -2.372 local terms energy: -311.418365 where: bonds (distance) C4'-P energy: -60.418 bonds (distance) P-C4' energy: -64.263 flat angles C4'-P-C4' energy: -66.702 flat angles P-C4'-P energy: -47.888 tors. eta vs tors. theta energy: -72.148 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -936.351633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.351633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.151633 (E_RNA) where: Base-Base interactions energy: -534.550 where: short stacking energy: -232.768 Base-Backbone interact. energy: 0.506 local terms energy: -260.107376 where: bonds (distance) C4'-P energy: -61.294 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -60.809 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -58.285 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -928.111457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.111457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.111457 (E_RNA) where: Base-Base interactions energy: -572.335 where: short stacking energy: -258.951 Base-Backbone interact. energy: -1.414 local terms energy: -273.362285 where: bonds (distance) C4'-P energy: -60.777 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -64.535 flat angles P-C4'-P energy: -46.688 tors. eta vs tors. theta energy: -61.989 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -866.275480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.275480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.475480 (E_RNA) where: Base-Base interactions energy: -477.281 where: short stacking energy: -219.392 Base-Backbone interact. energy: 0.471 local terms energy: -252.665490 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -55.587 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -62.567 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -746.248478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.248478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.648478 (E_RNA) where: Base-Base interactions energy: -395.774 where: short stacking energy: -173.523 Base-Backbone interact. energy: 2.541 local terms energy: -241.415173 where: bonds (distance) C4'-P energy: -68.038 bonds (distance) P-C4' energy: -57.342 flat angles C4'-P-C4' energy: -61.469 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1331.057198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.057198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.457198 (E_RNA) where: Base-Base interactions energy: -840.905 where: short stacking energy: -346.221 Base-Backbone interact. energy: -3.397 local terms energy: -375.155177 where: bonds (distance) C4'-P energy: -68.387 bonds (distance) P-C4' energy: -67.407 flat angles C4'-P-C4' energy: -81.647 flat angles P-C4'-P energy: -50.524 tors. eta vs tors. theta energy: -107.190 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1269.593627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.593627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.393627 (E_RNA) where: Base-Base interactions energy: -804.347 where: short stacking energy: -337.266 Base-Backbone interact. energy: 2.609 local terms energy: -352.655805 where: bonds (distance) C4'-P energy: -58.672 bonds (distance) P-C4' energy: -69.869 flat angles C4'-P-C4' energy: -77.525 flat angles P-C4'-P energy: -50.593 tors. eta vs tors. theta energy: -95.997 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1263.923705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.923705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.123705 (E_RNA) where: Base-Base interactions energy: -755.634 where: short stacking energy: -311.816 Base-Backbone interact. energy: 2.173 local terms energy: -337.662263 where: bonds (distance) C4'-P energy: -63.900 bonds (distance) P-C4' energy: -78.054 flat angles C4'-P-C4' energy: -64.862 flat angles P-C4'-P energy: -49.033 tors. eta vs tors. theta energy: -81.813 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1186.545146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.545146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.345146 (E_RNA) where: Base-Base interactions energy: -750.303 where: short stacking energy: -305.972 Base-Backbone interact. energy: -0.512 local terms energy: -320.530418 where: bonds (distance) C4'-P energy: -71.613 bonds (distance) P-C4' energy: -67.673 flat angles C4'-P-C4' energy: -58.893 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -88.332 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1104.621499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.621499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.021499 (E_RNA) where: Base-Base interactions energy: -668.292 where: short stacking energy: -278.323 Base-Backbone interact. energy: 3.285 local terms energy: -301.014558 where: bonds (distance) C4'-P energy: -54.176 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -73.412 flat angles P-C4'-P energy: -43.554 tors. eta vs tors. theta energy: -75.101 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1031.742538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.742538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.942538 (E_RNA) where: Base-Base interactions energy: -590.613 where: short stacking energy: -260.808 Base-Backbone interact. energy: 1.539 local terms energy: -305.868194 where: bonds (distance) C4'-P energy: -59.788 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -75.704 flat angles P-C4'-P energy: -49.952 tors. eta vs tors. theta energy: -67.505 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -963.032412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.032412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.832412 (E_RNA) where: Base-Base interactions energy: -537.351 where: short stacking energy: -250.533 Base-Backbone interact. energy: -1.385 local terms energy: -282.096332 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -56.801 flat angles C4'-P-C4' energy: -70.585 flat angles P-C4'-P energy: -44.105 tors. eta vs tors. theta energy: -59.772 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -882.378649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.378649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.378649 (E_RNA) where: Base-Base interactions energy: -530.466 where: short stacking energy: -209.052 Base-Backbone interact. energy: 1.487 local terms energy: -272.399288 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -71.148 flat angles C4'-P-C4' energy: -56.080 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -54.497 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -872.881713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.881713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.281713 (E_RNA) where: Base-Base interactions energy: -492.010 where: short stacking energy: -238.277 Base-Backbone interact. energy: -2.286 local terms energy: -248.986123 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -61.231 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -790.286545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.286545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.486545 (E_RNA) where: Base-Base interactions energy: -432.980 where: short stacking energy: -203.616 Base-Backbone interact. energy: 2.390 local terms energy: -249.895854 where: bonds (distance) C4'-P energy: -60.898 bonds (distance) P-C4' energy: -61.610 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1329.885761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.885761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.485761 (E_RNA) where: Base-Base interactions energy: -844.844 where: short stacking energy: -341.564 Base-Backbone interact. energy: -0.557 local terms energy: -371.084821 where: bonds (distance) C4'-P energy: -66.313 bonds (distance) P-C4' energy: -68.208 flat angles C4'-P-C4' energy: -81.502 flat angles P-C4'-P energy: -49.772 tors. eta vs tors. theta energy: -105.290 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1265.487451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.487451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.287451 (E_RNA) where: Base-Base interactions energy: -810.364 where: short stacking energy: -352.187 Base-Backbone interact. energy: 2.293 local terms energy: -342.215648 where: bonds (distance) C4'-P energy: -52.872 bonds (distance) P-C4' energy: -55.453 flat angles C4'-P-C4' energy: -82.969 flat angles P-C4'-P energy: -50.435 tors. eta vs tors. theta energy: -100.487 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1251.535872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.535872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.335872 (E_RNA) where: Base-Base interactions energy: -755.764 where: short stacking energy: -302.135 Base-Backbone interact. energy: -1.633 local terms energy: -315.938847 where: bonds (distance) C4'-P energy: -63.228 bonds (distance) P-C4' energy: -68.275 flat angles C4'-P-C4' energy: -69.338 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -77.992 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1169.858171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.858171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.458171 (E_RNA) where: Base-Base interactions energy: -737.040 where: short stacking energy: -283.422 Base-Backbone interact. energy: -1.691 local terms energy: -317.727459 where: bonds (distance) C4'-P energy: -62.191 bonds (distance) P-C4' energy: -61.912 flat angles C4'-P-C4' energy: -73.709 flat angles P-C4'-P energy: -43.147 tors. eta vs tors. theta energy: -76.768 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1089.589857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.589857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.989857 (E_RNA) where: Base-Base interactions energy: -641.712 where: short stacking energy: -279.840 Base-Backbone interact. energy: 0.627 local terms energy: -300.904653 where: bonds (distance) C4'-P energy: -71.088 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -71.410 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -69.154 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -999.679482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.679482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.479482 (E_RNA) where: Base-Base interactions energy: -575.149 where: short stacking energy: -231.616 Base-Backbone interact. energy: -1.420 local terms energy: -280.910362 where: bonds (distance) C4'-P energy: -63.616 bonds (distance) P-C4' energy: -55.589 flat angles C4'-P-C4' energy: -62.544 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -62.719 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -946.001002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.001002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.601002 (E_RNA) where: Base-Base interactions energy: -527.231 where: short stacking energy: -236.716 Base-Backbone interact. energy: -1.051 local terms energy: -277.319675 where: bonds (distance) C4'-P energy: -67.963 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -63.334 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -56.591 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -913.735939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.735939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.335939 (E_RNA) where: Base-Base interactions energy: -544.950 where: short stacking energy: -213.854 Base-Backbone interact. energy: -2.225 local terms energy: -280.161233 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -61.924 flat angles C4'-P-C4' energy: -65.990 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -55.170 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -854.382694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.382694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.982694 (E_RNA) where: Base-Base interactions energy: -477.713 where: short stacking energy: -203.156 Base-Backbone interact. energy: -1.789 local terms energy: -234.479796 where: bonds (distance) C4'-P energy: -52.448 bonds (distance) P-C4' energy: -63.640 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -744.194703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.194703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.194703 (E_RNA) where: Base-Base interactions energy: -392.333 where: short stacking energy: -171.125 Base-Backbone interact. energy: 1.244 local terms energy: -245.105220 where: bonds (distance) C4'-P energy: -61.782 bonds (distance) P-C4' energy: -62.972 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1332.691002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.691002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.291002 (E_RNA) where: Base-Base interactions energy: -850.013 where: short stacking energy: -346.022 Base-Backbone interact. energy: -2.661 local terms energy: -366.616440 where: bonds (distance) C4'-P energy: -72.122 bonds (distance) P-C4' energy: -73.858 flat angles C4'-P-C4' energy: -71.028 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -102.556 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1288.522432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.522432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.122432 (E_RNA) where: Base-Base interactions energy: -812.675 where: short stacking energy: -339.807 Base-Backbone interact. energy: -0.220 local terms energy: -362.227815 where: bonds (distance) C4'-P energy: -68.185 bonds (distance) P-C4' energy: -66.394 flat angles C4'-P-C4' energy: -79.186 flat angles P-C4'-P energy: -44.135 tors. eta vs tors. theta energy: -104.328 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1258.700828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.700828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.500828 (E_RNA) where: Base-Base interactions energy: -728.321 where: short stacking energy: -303.284 Base-Backbone interact. energy: -0.265 local terms energy: -351.914105 where: bonds (distance) C4'-P energy: -61.099 bonds (distance) P-C4' energy: -69.664 flat angles C4'-P-C4' energy: -78.362 flat angles P-C4'-P energy: -53.809 tors. eta vs tors. theta energy: -88.980 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1176.323819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.323819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.923819 (E_RNA) where: Base-Base interactions energy: -743.805 where: short stacking energy: -320.284 Base-Backbone interact. energy: -1.166 local terms energy: -317.952675 where: bonds (distance) C4'-P energy: -65.874 bonds (distance) P-C4' energy: -62.018 flat angles C4'-P-C4' energy: -60.828 flat angles P-C4'-P energy: -46.059 tors. eta vs tors. theta energy: -83.174 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1098.090313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.090313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.090313 (E_RNA) where: Base-Base interactions energy: -627.821 where: short stacking energy: -271.267 Base-Backbone interact. energy: -0.976 local terms energy: -325.292928 where: bonds (distance) C4'-P energy: -73.884 bonds (distance) P-C4' energy: -56.337 flat angles C4'-P-C4' energy: -67.498 flat angles P-C4'-P energy: -50.692 tors. eta vs tors. theta energy: -76.881 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1023.394141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.394141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.194141 (E_RNA) where: Base-Base interactions energy: -592.472 where: short stacking energy: -259.574 Base-Backbone interact. energy: -1.567 local terms energy: -287.154565 where: bonds (distance) C4'-P energy: -70.365 bonds (distance) P-C4' energy: -59.543 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -61.243 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -898.517834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.517834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.717834 (E_RNA) where: Base-Base interactions energy: -494.674 where: short stacking energy: -198.280 Base-Backbone interact. energy: -1.177 local terms energy: -265.866792 where: bonds (distance) C4'-P energy: -52.452 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -72.028 flat angles P-C4'-P energy: -43.178 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -930.779820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.779820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.579820 (E_RNA) where: Base-Base interactions energy: -569.982 where: short stacking energy: -251.364 Base-Backbone interact. energy: -0.391 local terms energy: -281.206384 where: bonds (distance) C4'-P energy: -58.955 bonds (distance) P-C4' energy: -66.038 flat angles C4'-P-C4' energy: -57.900 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -64.589 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -825.902283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.902283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.302283 (E_RNA) where: Base-Base interactions energy: -442.975 where: short stacking energy: -201.730 Base-Backbone interact. energy: -1.747 local terms energy: -242.580822 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -66.570 flat angles C4'-P-C4' energy: -59.071 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -747.902607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.902607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.302607 (E_RNA) where: Base-Base interactions energy: -421.871 where: short stacking energy: -174.573 Base-Backbone interact. energy: 0.035 local terms energy: -214.467105 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -60.111 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1328.265033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.265033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.065033 (E_RNA) where: Base-Base interactions energy: -828.188 where: short stacking energy: -343.693 Base-Backbone interact. energy: -1.314 local terms energy: -383.562890 where: bonds (distance) C4'-P energy: -66.327 bonds (distance) P-C4' energy: -70.738 flat angles C4'-P-C4' energy: -82.905 flat angles P-C4'-P energy: -55.323 tors. eta vs tors. theta energy: -108.270 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1287.923903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.923903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.523903 (E_RNA) where: Base-Base interactions energy: -815.552 where: short stacking energy: -339.182 Base-Backbone interact. energy: 0.138 local terms energy: -359.109825 where: bonds (distance) C4'-P energy: -64.983 bonds (distance) P-C4' energy: -66.188 flat angles C4'-P-C4' energy: -80.453 flat angles P-C4'-P energy: -44.533 tors. eta vs tors. theta energy: -102.952 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1240.711693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.711693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.311693 (E_RNA) where: Base-Base interactions energy: -730.733 where: short stacking energy: -312.727 Base-Backbone interact. energy: -1.378 local terms energy: -332.200602 where: bonds (distance) C4'-P energy: -60.979 bonds (distance) P-C4' energy: -62.356 flat angles C4'-P-C4' energy: -65.555 flat angles P-C4'-P energy: -56.275 tors. eta vs tors. theta energy: -87.035 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1169.179870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.179870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.979870 (E_RNA) where: Base-Base interactions energy: -723.597 where: short stacking energy: -311.594 Base-Backbone interact. energy: -0.543 local terms energy: -329.839967 where: bonds (distance) C4'-P energy: -67.719 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -68.231 flat angles P-C4'-P energy: -43.055 tors. eta vs tors. theta energy: -95.502 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1085.940429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.940429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.540429 (E_RNA) where: Base-Base interactions energy: -623.648 where: short stacking energy: -268.121 Base-Backbone interact. energy: -2.134 local terms energy: -310.758488 where: bonds (distance) C4'-P energy: -63.713 bonds (distance) P-C4' energy: -67.829 flat angles C4'-P-C4' energy: -69.087 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -73.037 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1041.758105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.758105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.558105 (E_RNA) where: Base-Base interactions energy: -592.230 where: short stacking energy: -247.536 Base-Backbone interact. energy: 4.968 local terms energy: -312.296734 where: bonds (distance) C4'-P energy: -57.657 bonds (distance) P-C4' energy: -67.275 flat angles C4'-P-C4' energy: -70.843 flat angles P-C4'-P energy: -45.043 tors. eta vs tors. theta energy: -71.478 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -947.873914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.873914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.273914 (E_RNA) where: Base-Base interactions energy: -599.415 where: short stacking energy: -245.602 Base-Backbone interact. energy: -1.789 local terms energy: -262.070114 where: bonds (distance) C4'-P energy: -63.036 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -66.323 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -901.930007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.930007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.730007 (E_RNA) where: Base-Base interactions energy: -504.262 where: short stacking energy: -213.058 Base-Backbone interact. energy: -1.552 local terms energy: -253.915910 where: bonds (distance) C4'-P energy: -58.313 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -862.361109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.361109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.961109 (E_RNA) where: Base-Base interactions energy: -459.345 where: short stacking energy: -215.790 Base-Backbone interact. energy: 4.863 local terms energy: -267.479691 where: bonds (distance) C4'-P energy: -65.097 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -59.869 flat angles P-C4'-P energy: -44.764 tors. eta vs tors. theta energy: -53.689 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -761.680635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.680635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.280635 (E_RNA) where: Base-Base interactions energy: -396.634 where: short stacking energy: -176.083 Base-Backbone interact. energy: -1.185 local terms energy: -250.461845 where: bonds (distance) C4'-P energy: -54.452 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -61.741 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1324.006231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.006231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.606231 (E_RNA) where: Base-Base interactions energy: -853.749 where: short stacking energy: -360.113 Base-Backbone interact. energy: 0.191 local terms energy: -357.049024 where: bonds (distance) C4'-P energy: -61.925 bonds (distance) P-C4' energy: -73.751 flat angles C4'-P-C4' energy: -60.497 flat angles P-C4'-P energy: -52.646 tors. eta vs tors. theta energy: -108.230 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1288.451145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.451145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.051145 (E_RNA) where: Base-Base interactions energy: -811.347 where: short stacking energy: -343.164 Base-Backbone interact. energy: -0.250 local terms energy: -363.454363 where: bonds (distance) C4'-P energy: -58.032 bonds (distance) P-C4' energy: -71.100 flat angles C4'-P-C4' energy: -78.983 flat angles P-C4'-P energy: -50.889 tors. eta vs tors. theta energy: -104.450 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1278.218908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.218908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.618908 (E_RNA) where: Base-Base interactions energy: -753.829 where: short stacking energy: -323.992 Base-Backbone interact. energy: -0.236 local terms energy: -349.553635 where: bonds (distance) C4'-P energy: -63.431 bonds (distance) P-C4' energy: -64.705 flat angles C4'-P-C4' energy: -77.923 flat angles P-C4'-P energy: -49.271 tors. eta vs tors. theta energy: -94.224 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1172.001009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.001009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.401009 (E_RNA) where: Base-Base interactions energy: -742.447 where: short stacking energy: -289.261 Base-Backbone interact. energy: 0.602 local terms energy: -318.556029 where: bonds (distance) C4'-P energy: -68.468 bonds (distance) P-C4' energy: -61.507 flat angles C4'-P-C4' energy: -60.332 flat angles P-C4'-P energy: -48.912 tors. eta vs tors. theta energy: -79.337 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1097.694117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.694117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.894117 (E_RNA) where: Base-Base interactions energy: -646.682 where: short stacking energy: -282.174 Base-Backbone interact. energy: -0.158 local terms energy: -305.054561 where: bonds (distance) C4'-P energy: -56.410 bonds (distance) P-C4' energy: -71.962 flat angles C4'-P-C4' energy: -73.386 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -71.626 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1034.236258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.236258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.236258 (E_RNA) where: Base-Base interactions energy: -595.328 where: short stacking energy: -234.108 Base-Backbone interact. energy: -0.712 local terms energy: -294.197001 where: bonds (distance) C4'-P energy: -58.864 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -67.132 flat angles P-C4'-P energy: -44.907 tors. eta vs tors. theta energy: -71.757 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -959.205341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.205341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.605341 (E_RNA) where: Base-Base interactions energy: -573.233 where: short stacking energy: -257.682 Base-Backbone interact. energy: 0.240 local terms energy: -301.612193 where: bonds (distance) C4'-P energy: -63.482 bonds (distance) P-C4' energy: -65.436 flat angles C4'-P-C4' energy: -60.488 flat angles P-C4'-P energy: -44.813 tors. eta vs tors. theta energy: -67.393 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -910.822362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.822362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.022362 (E_RNA) where: Base-Base interactions energy: -494.114 where: short stacking energy: -213.330 Base-Backbone interact. energy: -1.422 local terms energy: -278.486618 where: bonds (distance) C4'-P energy: -58.733 bonds (distance) P-C4' energy: -73.198 flat angles C4'-P-C4' energy: -59.459 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -53.844 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -862.145372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.145372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.345372 (E_RNA) where: Base-Base interactions energy: -450.918 where: short stacking energy: -178.438 Base-Backbone interact. energy: -0.370 local terms energy: -274.057640 where: bonds (distance) C4'-P energy: -56.593 bonds (distance) P-C4' energy: -68.656 flat angles C4'-P-C4' energy: -69.930 flat angles P-C4'-P energy: -46.255 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -749.421363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.421363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.421363 (E_RNA) where: Base-Base interactions energy: -398.774 where: short stacking energy: -168.434 Base-Backbone interact. energy: -1.145 local terms energy: -241.502384 where: bonds (distance) C4'-P energy: -54.062 bonds (distance) P-C4' energy: -69.221 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1332.002258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.002258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.402258 (E_RNA) where: Base-Base interactions energy: -837.774 where: short stacking energy: -347.777 Base-Backbone interact. energy: -2.202 local terms energy: -380.425609 where: bonds (distance) C4'-P energy: -67.590 bonds (distance) P-C4' energy: -78.873 flat angles C4'-P-C4' energy: -77.106 flat angles P-C4'-P energy: -51.444 tors. eta vs tors. theta energy: -105.412 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1289.691894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.691894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.291894 (E_RNA) where: Base-Base interactions energy: -801.282 where: short stacking energy: -351.602 Base-Backbone interact. energy: 0.069 local terms energy: -375.078465 where: bonds (distance) C4'-P energy: -68.061 bonds (distance) P-C4' energy: -71.457 flat angles C4'-P-C4' energy: -73.652 flat angles P-C4'-P energy: -54.147 tors. eta vs tors. theta energy: -107.762 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1290.753004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.753004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.753004 (E_RNA) where: Base-Base interactions energy: -763.286 where: short stacking energy: -320.517 Base-Backbone interact. energy: -1.642 local terms energy: -345.825315 where: bonds (distance) C4'-P energy: -69.922 bonds (distance) P-C4' energy: -57.194 flat angles C4'-P-C4' energy: -67.982 flat angles P-C4'-P energy: -53.888 tors. eta vs tors. theta energy: -96.839 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1190.968410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.968410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.368410 (E_RNA) where: Base-Base interactions energy: -740.980 where: short stacking energy: -306.232 Base-Backbone interact. energy: -0.890 local terms energy: -337.498115 where: bonds (distance) C4'-P energy: -73.115 bonds (distance) P-C4' energy: -60.463 flat angles C4'-P-C4' energy: -72.247 flat angles P-C4'-P energy: -46.302 tors. eta vs tors. theta energy: -85.372 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1029.982271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.982271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.982271 (E_RNA) where: Base-Base interactions energy: -584.056 where: short stacking energy: -262.505 Base-Backbone interact. energy: -1.599 local terms energy: -300.326710 where: bonds (distance) C4'-P energy: -61.249 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -63.650 flat angles P-C4'-P energy: -49.942 tors. eta vs tors. theta energy: -65.915 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1049.782743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.782743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.382743 (E_RNA) where: Base-Base interactions energy: -599.861 where: short stacking energy: -273.922 Base-Backbone interact. energy: 3.447 local terms energy: -312.968614 where: bonds (distance) C4'-P energy: -55.511 bonds (distance) P-C4' energy: -67.467 flat angles C4'-P-C4' energy: -63.928 flat angles P-C4'-P energy: -45.739 tors. eta vs tors. theta energy: -80.323 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -947.449955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.449955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.249955 (E_RNA) where: Base-Base interactions energy: -542.443 where: short stacking energy: -251.157 Base-Backbone interact. energy: 2.006 local terms energy: -264.813043 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -54.222 flat angles C4'-P-C4' energy: -72.307 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -61.200 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -910.850036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.850036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.050036 (E_RNA) where: Base-Base interactions energy: -559.403 where: short stacking energy: -231.293 Base-Backbone interact. energy: -0.198 local terms energy: -268.449108 where: bonds (distance) C4'-P energy: -58.407 bonds (distance) P-C4' energy: -57.234 flat angles C4'-P-C4' energy: -61.544 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -58.742 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -866.461017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.461017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.261017 (E_RNA) where: Base-Base interactions energy: -459.458 where: short stacking energy: -199.420 Base-Backbone interact. energy: -1.534 local terms energy: -263.269280 where: bonds (distance) C4'-P energy: -60.372 bonds (distance) P-C4' energy: -60.325 flat angles C4'-P-C4' energy: -66.328 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -745.589908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.589908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.189908 (E_RNA) where: Base-Base interactions energy: -407.741 where: short stacking energy: -169.818 Base-Backbone interact. energy: -1.491 local terms energy: -213.957765 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -55.308 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -27.220 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1341.375117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.375117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.775117 (E_RNA) where: Base-Base interactions energy: -857.247 where: short stacking energy: -351.948 Base-Backbone interact. energy: -2.789 local terms energy: -369.739310 where: bonds (distance) C4'-P energy: -70.680 bonds (distance) P-C4' energy: -68.021 flat angles C4'-P-C4' energy: -83.378 flat angles P-C4'-P energy: -43.059 tors. eta vs tors. theta energy: -104.601 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1294.086765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.086765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.886765 (E_RNA) where: Base-Base interactions energy: -819.612 where: short stacking energy: -343.162 Base-Backbone interact. energy: -1.048 local terms energy: -358.227434 where: bonds (distance) C4'-P energy: -53.932 bonds (distance) P-C4' energy: -74.470 flat angles C4'-P-C4' energy: -75.328 flat angles P-C4'-P energy: -54.470 tors. eta vs tors. theta energy: -100.027 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1255.011230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.011230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.211230 (E_RNA) where: Base-Base interactions energy: -736.383 where: short stacking energy: -297.430 Base-Backbone interact. energy: -1.887 local terms energy: -343.941167 where: bonds (distance) C4'-P energy: -63.860 bonds (distance) P-C4' energy: -71.419 flat angles C4'-P-C4' energy: -76.169 flat angles P-C4'-P energy: -47.866 tors. eta vs tors. theta energy: -84.627 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1203.004756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.004756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.204756 (E_RNA) where: Base-Base interactions energy: -751.305 where: short stacking energy: -310.824 Base-Backbone interact. energy: -1.529 local terms energy: -340.370105 where: bonds (distance) C4'-P energy: -61.194 bonds (distance) P-C4' energy: -73.600 flat angles C4'-P-C4' energy: -78.337 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -89.994 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1055.347735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.347735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.347735 (E_RNA) where: Base-Base interactions energy: -611.779 where: short stacking energy: -261.273 Base-Backbone interact. energy: 0.836 local terms energy: -300.405008 where: bonds (distance) C4'-P energy: -60.514 bonds (distance) P-C4' energy: -70.354 flat angles C4'-P-C4' energy: -65.235 flat angles P-C4'-P energy: -44.402 tors. eta vs tors. theta energy: -59.901 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1016.344745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.344745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.944745 (E_RNA) where: Base-Base interactions energy: -583.813 where: short stacking energy: -242.611 Base-Backbone interact. energy: -0.335 local terms energy: -291.795999 where: bonds (distance) C4'-P energy: -67.429 bonds (distance) P-C4' energy: -53.719 flat angles C4'-P-C4' energy: -69.901 flat angles P-C4'-P energy: -44.756 tors. eta vs tors. theta energy: -55.990 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -958.873960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.873960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.873960 (E_RNA) where: Base-Base interactions energy: -510.973 where: short stacking energy: -227.431 Base-Backbone interact. energy: -0.520 local terms energy: -303.380918 where: bonds (distance) C4'-P energy: -57.311 bonds (distance) P-C4' energy: -67.350 flat angles C4'-P-C4' energy: -67.865 flat angles P-C4'-P energy: -52.708 tors. eta vs tors. theta energy: -58.146 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -894.402096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.402096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.402096 (E_RNA) where: Base-Base interactions energy: -488.453 where: short stacking energy: -201.190 Base-Backbone interact. energy: 0.371 local terms energy: -262.320724 where: bonds (distance) C4'-P energy: -65.513 bonds (distance) P-C4' energy: -62.452 flat angles C4'-P-C4' energy: -57.943 flat angles P-C4'-P energy: -42.408 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -852.445240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.445240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.845240 (E_RNA) where: Base-Base interactions energy: -512.140 where: short stacking energy: -203.266 Base-Backbone interact. energy: 7.279 local terms energy: -262.984512 where: bonds (distance) C4'-P energy: -60.989 bonds (distance) P-C4' energy: -57.151 flat angles C4'-P-C4' energy: -61.418 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -756.448544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.448544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.448544 (E_RNA) where: Base-Base interactions energy: -421.995 where: short stacking energy: -182.350 Base-Backbone interact. energy: 1.016 local terms energy: -209.469275 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -41.176 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1341.040602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.040602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.640602 (E_RNA) where: Base-Base interactions energy: -855.362 where: short stacking energy: -351.065 Base-Backbone interact. energy: -4.770 local terms energy: -367.508897 where: bonds (distance) C4'-P energy: -68.633 bonds (distance) P-C4' energy: -62.576 flat angles C4'-P-C4' energy: -79.918 flat angles P-C4'-P energy: -51.071 tors. eta vs tors. theta energy: -105.311 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1308.272963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.272963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.272963 (E_RNA) where: Base-Base interactions energy: -824.241 where: short stacking energy: -350.782 Base-Backbone interact. energy: 3.975 local terms energy: -380.006463 where: bonds (distance) C4'-P energy: -66.841 bonds (distance) P-C4' energy: -70.851 flat angles C4'-P-C4' energy: -74.309 flat angles P-C4'-P energy: -61.140 tors. eta vs tors. theta energy: -106.865 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1251.650548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.650548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.450548 (E_RNA) where: Base-Base interactions energy: -733.869 where: short stacking energy: -309.044 Base-Backbone interact. energy: -1.447 local terms energy: -338.134749 where: bonds (distance) C4'-P energy: -66.697 bonds (distance) P-C4' energy: -68.404 flat angles C4'-P-C4' energy: -67.079 flat angles P-C4'-P energy: -45.671 tors. eta vs tors. theta energy: -90.284 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1201.890763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.890763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.490763 (E_RNA) where: Base-Base interactions energy: -745.251 where: short stacking energy: -320.412 Base-Backbone interact. energy: -1.634 local terms energy: -341.605399 where: bonds (distance) C4'-P energy: -59.992 bonds (distance) P-C4' energy: -62.961 flat angles C4'-P-C4' energy: -73.859 flat angles P-C4'-P energy: -49.063 tors. eta vs tors. theta energy: -95.731 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1069.398389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.398389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.998389 (E_RNA) where: Base-Base interactions energy: -613.035 where: short stacking energy: -262.514 Base-Backbone interact. energy: 0.628 local terms energy: -325.590761 where: bonds (distance) C4'-P energy: -60.073 bonds (distance) P-C4' energy: -81.712 flat angles C4'-P-C4' energy: -69.461 flat angles P-C4'-P energy: -46.477 tors. eta vs tors. theta energy: -67.867 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1041.475058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.475058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.275058 (E_RNA) where: Base-Base interactions energy: -602.657 where: short stacking energy: -246.245 Base-Backbone interact. energy: 0.068 local terms energy: -296.686063 where: bonds (distance) C4'-P energy: -66.190 bonds (distance) P-C4' energy: -56.740 flat angles C4'-P-C4' energy: -67.181 flat angles P-C4'-P energy: -46.449 tors. eta vs tors. theta energy: -60.126 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -956.900320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.900320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.700320 (E_RNA) where: Base-Base interactions energy: -547.249 where: short stacking energy: -230.151 Base-Backbone interact. energy: 1.711 local terms energy: -269.161594 where: bonds (distance) C4'-P energy: -57.052 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -73.618 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -876.950602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.950602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.150602 (E_RNA) where: Base-Base interactions energy: -473.838 where: short stacking energy: -211.267 Base-Backbone interact. energy: -0.469 local terms energy: -265.844549 where: bonds (distance) C4'-P energy: -55.654 bonds (distance) P-C4' energy: -60.412 flat angles C4'-P-C4' energy: -64.754 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -859.390851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.390851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.990851 (E_RNA) where: Base-Base interactions energy: -520.480 where: short stacking energy: -205.849 Base-Backbone interact. energy: 1.794 local terms energy: -254.304477 where: bonds (distance) C4'-P energy: -59.388 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -58.478 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -56.959 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -789.968174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.968174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.968174 (E_RNA) where: Base-Base interactions energy: -414.537 where: short stacking energy: -173.393 Base-Backbone interact. energy: -1.442 local terms energy: -247.989409 where: bonds (distance) C4'-P energy: -58.951 bonds (distance) P-C4' energy: -57.097 flat angles C4'-P-C4' energy: -56.763 flat angles P-C4'-P energy: -43.240 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1330.627675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.627675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.227675 (E_RNA) where: Base-Base interactions energy: -834.473 where: short stacking energy: -342.220 Base-Backbone interact. energy: -2.009 local terms energy: -380.745829 where: bonds (distance) C4'-P energy: -71.018 bonds (distance) P-C4' energy: -70.180 flat angles C4'-P-C4' energy: -83.299 flat angles P-C4'-P energy: -49.902 tors. eta vs tors. theta energy: -106.347 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1307.407595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.407595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.807595 (E_RNA) where: Base-Base interactions energy: -832.778 where: short stacking energy: -346.694 Base-Backbone interact. energy: -0.329 local terms energy: -362.700109 where: bonds (distance) C4'-P energy: -64.945 bonds (distance) P-C4' energy: -61.865 flat angles C4'-P-C4' energy: -80.404 flat angles P-C4'-P energy: -51.366 tors. eta vs tors. theta energy: -104.121 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1244.005194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.005194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.405194 (E_RNA) where: Base-Base interactions energy: -746.995 where: short stacking energy: -303.010 Base-Backbone interact. energy: 2.823 local terms energy: -325.233083 where: bonds (distance) C4'-P energy: -68.899 bonds (distance) P-C4' energy: -56.234 flat angles C4'-P-C4' energy: -59.628 flat angles P-C4'-P energy: -49.361 tors. eta vs tors. theta energy: -91.111 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1130.238768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.238768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.838768 (E_RNA) where: Base-Base interactions energy: -707.087 where: short stacking energy: -297.214 Base-Backbone interact. energy: -0.976 local terms energy: -308.776172 where: bonds (distance) C4'-P energy: -66.497 bonds (distance) P-C4' energy: -60.980 flat angles C4'-P-C4' energy: -59.973 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -90.371 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1093.302368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.302368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.102368 (E_RNA) where: Base-Base interactions energy: -638.784 where: short stacking energy: -255.208 Base-Backbone interact. energy: -0.746 local terms energy: -311.572540 where: bonds (distance) C4'-P energy: -63.656 bonds (distance) P-C4' energy: -72.528 flat angles C4'-P-C4' energy: -75.084 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -71.739 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1028.681517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.681517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.281517 (E_RNA) where: Base-Base interactions energy: -599.156 where: short stacking energy: -253.904 Base-Backbone interact. energy: -0.815 local terms energy: -288.310176 where: bonds (distance) C4'-P energy: -56.416 bonds (distance) P-C4' energy: -58.497 flat angles C4'-P-C4' energy: -63.041 flat angles P-C4'-P energy: -44.593 tors. eta vs tors. theta energy: -65.763 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -933.265404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.265404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.065404 (E_RNA) where: Base-Base interactions energy: -505.533 where: short stacking energy: -233.075 Base-Backbone interact. energy: 7.490 local terms energy: -293.022586 where: bonds (distance) C4'-P energy: -63.132 bonds (distance) P-C4' energy: -55.842 flat angles C4'-P-C4' energy: -66.213 flat angles P-C4'-P energy: -45.396 tors. eta vs tors. theta energy: -62.440 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -884.148278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.148278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.948278 (E_RNA) where: Base-Base interactions energy: -534.158 where: short stacking energy: -237.156 Base-Backbone interact. energy: -1.515 local terms energy: -269.274919 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -56.135 flat angles C4'-P-C4' energy: -60.381 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -62.574 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -850.744753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.744753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.144753 (E_RNA) where: Base-Base interactions energy: -480.031 where: short stacking energy: -205.368 Base-Backbone interact. energy: 2.535 local terms energy: -234.648696 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -53.902 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -790.121330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.121330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.521330 (E_RNA) where: Base-Base interactions energy: -435.953 where: short stacking energy: -185.736 Base-Backbone interact. energy: -2.173 local terms energy: -222.395056 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -60.339 flat angles P-C4'-P energy: -38.566 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1314.438431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.438431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.238431 (E_RNA) where: Base-Base interactions energy: -821.234 where: short stacking energy: -345.548 Base-Backbone interact. energy: 1.408 local terms energy: -379.412711 where: bonds (distance) C4'-P energy: -60.419 bonds (distance) P-C4' energy: -70.717 flat angles C4'-P-C4' energy: -81.318 flat angles P-C4'-P energy: -52.567 tors. eta vs tors. theta energy: -114.392 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1294.733059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.733059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.333059 (E_RNA) where: Base-Base interactions energy: -815.155 where: short stacking energy: -333.550 Base-Backbone interact. energy: 0.359 local terms energy: -366.536969 where: bonds (distance) C4'-P energy: -70.297 bonds (distance) P-C4' energy: -63.423 flat angles C4'-P-C4' energy: -82.904 flat angles P-C4'-P energy: -49.844 tors. eta vs tors. theta energy: -100.070 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1271.677232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.677232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.477232 (E_RNA) where: Base-Base interactions energy: -740.140 where: short stacking energy: -325.959 Base-Backbone interact. energy: -2.397 local terms energy: -350.939982 where: bonds (distance) C4'-P energy: -68.556 bonds (distance) P-C4' energy: -67.078 flat angles C4'-P-C4' energy: -78.587 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -94.887 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1151.515325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.515325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.315325 (E_RNA) where: Base-Base interactions energy: -718.289 where: short stacking energy: -312.947 Base-Backbone interact. energy: 0.500 local terms energy: -318.526483 where: bonds (distance) C4'-P energy: -56.983 bonds (distance) P-C4' energy: -60.370 flat angles C4'-P-C4' energy: -63.503 flat angles P-C4'-P energy: -50.771 tors. eta vs tors. theta energy: -86.900 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1114.480295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.480295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.280295 (E_RNA) where: Base-Base interactions energy: -660.470 where: short stacking energy: -284.807 Base-Backbone interact. energy: -0.242 local terms energy: -302.568092 where: bonds (distance) C4'-P energy: -65.928 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -59.936 flat angles P-C4'-P energy: -49.348 tors. eta vs tors. theta energy: -70.501 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1025.531742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.531742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.131742 (E_RNA) where: Base-Base interactions energy: -580.693 where: short stacking energy: -263.538 Base-Backbone interact. energy: 0.222 local terms energy: -304.661086 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -63.206 flat angles C4'-P-C4' energy: -67.144 flat angles P-C4'-P energy: -50.172 tors. eta vs tors. theta energy: -73.192 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -934.638565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.638565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.838565 (E_RNA) where: Base-Base interactions energy: -520.468 where: short stacking energy: -216.406 Base-Backbone interact. energy: -1.878 local terms energy: -275.492197 where: bonds (distance) C4'-P energy: -68.427 bonds (distance) P-C4' energy: -59.468 flat angles C4'-P-C4' energy: -65.374 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -879.194686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.194686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.594686 (E_RNA) where: Base-Base interactions energy: -522.699 where: short stacking energy: -232.079 Base-Backbone interact. energy: 1.180 local terms energy: -273.074995 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -63.505 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -61.649 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -823.240023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.240023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.640023 (E_RNA) where: Base-Base interactions energy: -463.610 where: short stacking energy: -209.240 Base-Backbone interact. energy: -0.565 local terms energy: -229.464415 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -63.172 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -838.894254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.894254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.094254 (E_RNA) where: Base-Base interactions energy: -463.845 where: short stacking energy: -193.246 Base-Backbone interact. energy: -1.019 local terms energy: -237.230100 where: bonds (distance) C4'-P energy: -60.132 bonds (distance) P-C4' energy: -59.466 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1316.789812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.789812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.589812 (E_RNA) where: Base-Base interactions energy: -829.187 where: short stacking energy: -363.100 Base-Backbone interact. energy: 1.230 local terms energy: -373.632687 where: bonds (distance) C4'-P energy: -70.972 bonds (distance) P-C4' energy: -64.763 flat angles C4'-P-C4' energy: -65.236 flat angles P-C4'-P energy: -57.526 tors. eta vs tors. theta energy: -115.134 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1312.110012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.110012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.910012 (E_RNA) where: Base-Base interactions energy: -774.859 where: short stacking energy: -340.829 Base-Backbone interact. energy: 0.788 local terms energy: -359.839026 where: bonds (distance) C4'-P energy: -62.035 bonds (distance) P-C4' energy: -64.339 flat angles C4'-P-C4' energy: -83.471 flat angles P-C4'-P energy: -51.872 tors. eta vs tors. theta energy: -98.122 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1274.071658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.071658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.471658 (E_RNA) where: Base-Base interactions energy: -818.511 where: short stacking energy: -326.220 Base-Backbone interact. energy: -2.191 local terms energy: -341.769530 where: bonds (distance) C4'-P energy: -61.309 bonds (distance) P-C4' energy: -64.334 flat angles C4'-P-C4' energy: -70.664 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -106.111 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1171.485909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.485909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.885909 (E_RNA) where: Base-Base interactions energy: -732.006 where: short stacking energy: -318.307 Base-Backbone interact. energy: -0.243 local terms energy: -327.637046 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -61.056 flat angles C4'-P-C4' energy: -68.907 flat angles P-C4'-P energy: -48.300 tors. eta vs tors. theta energy: -100.502 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1114.085930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.085930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.685930 (E_RNA) where: Base-Base interactions energy: -651.094 where: short stacking energy: -269.397 Base-Backbone interact. energy: 0.232 local terms energy: -313.823002 where: bonds (distance) C4'-P energy: -59.697 bonds (distance) P-C4' energy: -62.791 flat angles C4'-P-C4' energy: -65.104 flat angles P-C4'-P energy: -48.379 tors. eta vs tors. theta energy: -77.853 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1031.099670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.099670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.699670 (E_RNA) where: Base-Base interactions energy: -590.174 where: short stacking energy: -245.006 Base-Backbone interact. energy: -1.337 local terms energy: -299.188683 where: bonds (distance) C4'-P energy: -67.181 bonds (distance) P-C4' energy: -59.229 flat angles C4'-P-C4' energy: -62.346 flat angles P-C4'-P energy: -50.892 tors. eta vs tors. theta energy: -59.540 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -921.289237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.289237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.089237 (E_RNA) where: Base-Base interactions energy: -509.131 where: short stacking energy: -215.945 Base-Backbone interact. energy: -2.057 local terms energy: -267.901464 where: bonds (distance) C4'-P energy: -50.500 bonds (distance) P-C4' energy: -59.255 flat angles C4'-P-C4' energy: -65.150 flat angles P-C4'-P energy: -43.535 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -835.759617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.759617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.759617 (E_RNA) where: Base-Base interactions energy: -459.712 where: short stacking energy: -200.265 Base-Backbone interact. energy: 0.947 local terms energy: -241.994736 where: bonds (distance) C4'-P energy: -56.015 bonds (distance) P-C4' energy: -64.945 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -851.622364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.622364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.022364 (E_RNA) where: Base-Base interactions energy: -500.063 where: short stacking energy: -218.472 Base-Backbone interact. energy: -1.899 local terms energy: -265.060077 where: bonds (distance) C4'-P energy: -57.630 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -67.618 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -58.648 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -852.991466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.991466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.391466 (E_RNA) where: Base-Base interactions energy: -485.156 where: short stacking energy: -219.292 Base-Backbone interact. energy: -0.610 local terms energy: -228.626079 where: bonds (distance) C4'-P energy: -57.938 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -57.187 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1342.604732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.604732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.404732 (E_RNA) where: Base-Base interactions energy: -790.323 where: short stacking energy: -345.436 Base-Backbone interact. energy: -4.942 local terms energy: -369.139383 where: bonds (distance) C4'-P energy: -78.017 bonds (distance) P-C4' energy: -73.098 flat angles C4'-P-C4' energy: -68.535 flat angles P-C4'-P energy: -49.449 tors. eta vs tors. theta energy: -100.041 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1293.175297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.175297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.775297 (E_RNA) where: Base-Base interactions energy: -817.622 where: short stacking energy: -340.262 Base-Backbone interact. energy: 2.559 local terms energy: -364.712971 where: bonds (distance) C4'-P energy: -64.100 bonds (distance) P-C4' energy: -64.513 flat angles C4'-P-C4' energy: -76.659 flat angles P-C4'-P energy: -57.737 tors. eta vs tors. theta energy: -101.703 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1290.591238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.591238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.991238 (E_RNA) where: Base-Base interactions energy: -824.020 where: short stacking energy: -338.232 Base-Backbone interact. energy: -2.354 local terms energy: -352.617133 where: bonds (distance) C4'-P energy: -67.363 bonds (distance) P-C4' energy: -63.889 flat angles C4'-P-C4' energy: -77.027 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -104.811 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1175.750860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.750860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.550860 (E_RNA) where: Base-Base interactions energy: -739.755 where: short stacking energy: -321.463 Base-Backbone interact. energy: -0.817 local terms energy: -319.979307 where: bonds (distance) C4'-P energy: -60.398 bonds (distance) P-C4' energy: -62.178 flat angles C4'-P-C4' energy: -69.188 flat angles P-C4'-P energy: -39.428 tors. eta vs tors. theta energy: -88.787 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1077.987152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.987152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.387152 (E_RNA) where: Base-Base interactions energy: -636.858 where: short stacking energy: -281.444 Base-Backbone interact. energy: -1.638 local terms energy: -291.890944 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -55.369 flat angles C4'-P-C4' energy: -76.843 flat angles P-C4'-P energy: -45.838 tors. eta vs tors. theta energy: -62.879 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1029.977090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.977090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.177090 (E_RNA) where: Base-Base interactions energy: -572.929 where: short stacking energy: -236.026 Base-Backbone interact. energy: -1.680 local terms energy: -318.568063 where: bonds (distance) C4'-P energy: -68.187 bonds (distance) P-C4' energy: -76.242 flat angles C4'-P-C4' energy: -64.639 flat angles P-C4'-P energy: -48.422 tors. eta vs tors. theta energy: -61.078 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -918.430194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.430194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.430194 (E_RNA) where: Base-Base interactions energy: -517.582 where: short stacking energy: -233.642 Base-Backbone interact. energy: -1.311 local terms energy: -264.537580 where: bonds (distance) C4'-P energy: -59.363 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -63.492 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -57.549 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -830.984995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.984995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.784995 (E_RNA) where: Base-Base interactions energy: -435.623 where: short stacking energy: -198.281 Base-Backbone interact. energy: -0.653 local terms energy: -261.508384 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -64.740 flat angles C4'-P-C4' energy: -58.407 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -858.422400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.422400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.022400 (E_RNA) where: Base-Base interactions energy: -468.460 where: short stacking energy: -192.985 Base-Backbone interact. energy: -0.907 local terms energy: -248.655291 where: bonds (distance) C4'-P energy: -59.682 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -69.289 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -795.468731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.468731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.268731 (E_RNA) where: Base-Base interactions energy: -459.475 where: short stacking energy: -193.232 Base-Backbone interact. energy: -1.532 local terms energy: -255.261672 where: bonds (distance) C4'-P energy: -63.150 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -63.200 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1357.275394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.275394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.275394 (E_RNA) where: Base-Base interactions energy: -805.554 where: short stacking energy: -336.851 Base-Backbone interact. energy: -2.473 local terms energy: -369.248573 where: bonds (distance) C4'-P energy: -66.833 bonds (distance) P-C4' energy: -74.858 flat angles C4'-P-C4' energy: -78.311 flat angles P-C4'-P energy: -56.435 tors. eta vs tors. theta energy: -92.811 Dist. restrs. and SS energy: -180.000 (S_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: 109 Temperature: 0.950000 Total energy: -1299.038834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.038834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.638834 (E_RNA) where: Base-Base interactions energy: -815.649 where: short stacking energy: -355.678 Base-Backbone interact. energy: -1.045 local terms energy: -368.945803 where: bonds (distance) C4'-P energy: -66.461 bonds (distance) P-C4' energy: -64.242 flat angles C4'-P-C4' energy: -77.000 flat angles P-C4'-P energy: -46.851 tors. eta vs tors. theta energy: -114.391 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1283.470717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.470717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.270717 (E_RNA) where: Base-Base interactions energy: -814.417 where: short stacking energy: -328.305 Base-Backbone interact. energy: -1.208 local terms energy: -352.645781 where: bonds (distance) C4'-P energy: -67.775 bonds (distance) P-C4' energy: -56.465 flat angles C4'-P-C4' energy: -73.078 flat angles P-C4'-P energy: -46.054 tors. eta vs tors. theta energy: -109.274 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1169.979204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.979204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.579204 (E_RNA) where: Base-Base interactions energy: -729.226 where: short stacking energy: -312.622 Base-Backbone interact. energy: 0.178 local terms energy: -327.531861 where: bonds (distance) C4'-P energy: -61.918 bonds (distance) P-C4' energy: -71.245 flat angles C4'-P-C4' energy: -63.182 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -93.004 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1080.105673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.105673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.505673 (E_RNA) where: Base-Base interactions energy: -643.074 where: short stacking energy: -272.946 Base-Backbone interact. energy: -1.367 local terms energy: -288.065095 where: bonds (distance) C4'-P energy: -62.191 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -70.507 flat angles P-C4'-P energy: -39.306 tors. eta vs tors. theta energy: -61.506 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1042.466486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.466486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.066486 (E_RNA) where: Base-Base interactions energy: -580.522 where: short stacking energy: -241.450 Base-Backbone interact. energy: -1.460 local terms energy: -320.084826 where: bonds (distance) C4'-P energy: -60.983 bonds (distance) P-C4' energy: -71.997 flat angles C4'-P-C4' energy: -65.324 flat angles P-C4'-P energy: -54.032 tors. eta vs tors. theta energy: -67.749 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -935.581198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.581198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.581198 (E_RNA) where: Base-Base interactions energy: -527.540 where: short stacking energy: -249.875 Base-Backbone interact. energy: -0.703 local terms energy: -263.338173 where: bonds (distance) C4'-P energy: -54.278 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -68.023 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -68.055 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -862.561702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.561702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.361702 (E_RNA) where: Base-Base interactions energy: -469.689 where: short stacking energy: -192.095 Base-Backbone interact. energy: 1.148 local terms energy: -260.821054 where: bonds (distance) C4'-P energy: -57.748 bonds (distance) P-C4' energy: -60.092 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -40.949 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -826.306951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.306951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.106951 (E_RNA) where: Base-Base interactions energy: -444.729 where: short stacking energy: -175.935 Base-Backbone interact. energy: -0.923 local terms energy: -247.454361 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -68.405 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -702.842011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.842011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.642011 (E_RNA) where: Base-Base interactions energy: -388.852 where: short stacking energy: -172.678 Base-Backbone interact. energy: 2.605 local terms energy: -237.395374 where: bonds (distance) C4'-P energy: -60.195 bonds (distance) P-C4' energy: -52.798 flat angles C4'-P-C4' energy: -52.652 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1344.744113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.744113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.944113 (E_RNA) where: Base-Base interactions energy: -803.115 where: short stacking energy: -343.289 Base-Backbone interact. energy: -3.654 local terms energy: -365.174840 where: bonds (distance) C4'-P energy: -75.164 bonds (distance) P-C4' energy: -67.017 flat angles C4'-P-C4' energy: -76.946 flat angles P-C4'-P energy: -51.875 tors. eta vs tors. theta energy: -94.173 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1280.022578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.022578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.622578 (E_RNA) where: Base-Base interactions energy: -798.413 where: short stacking energy: -331.045 Base-Backbone interact. energy: 0.496 local terms energy: -368.706280 where: bonds (distance) C4'-P energy: -78.287 bonds (distance) P-C4' energy: -73.036 flat angles C4'-P-C4' energy: -66.900 flat angles P-C4'-P energy: -49.440 tors. eta vs tors. theta energy: -101.043 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1276.341188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.341188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.741188 (E_RNA) where: Base-Base interactions energy: -814.384 where: short stacking energy: -322.707 Base-Backbone interact. energy: 0.607 local terms energy: -350.964541 where: bonds (distance) C4'-P energy: -58.646 bonds (distance) P-C4' energy: -71.192 flat angles C4'-P-C4' energy: -76.984 flat angles P-C4'-P energy: -50.077 tors. eta vs tors. theta energy: -94.066 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1190.081516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.081516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.681516 (E_RNA) where: Base-Base interactions energy: -727.851 where: short stacking energy: -307.113 Base-Backbone interact. energy: 4.391 local terms energy: -353.222247 where: bonds (distance) C4'-P energy: -68.189 bonds (distance) P-C4' energy: -63.595 flat angles C4'-P-C4' energy: -78.549 flat angles P-C4'-P energy: -54.799 tors. eta vs tors. theta energy: -88.090 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1048.028684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.028684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.428684 (E_RNA) where: Base-Base interactions energy: -609.048 where: short stacking energy: -272.098 Base-Backbone interact. energy: -0.162 local terms energy: -300.219008 where: bonds (distance) C4'-P energy: -55.705 bonds (distance) P-C4' energy: -57.751 flat angles C4'-P-C4' energy: -70.549 flat angles P-C4'-P energy: -48.450 tors. eta vs tors. theta energy: -67.764 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1055.303933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.303933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.103933 (E_RNA) where: Base-Base interactions energy: -629.171 where: short stacking energy: -276.266 Base-Backbone interact. energy: -1.319 local terms energy: -282.614449 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -62.035 flat angles C4'-P-C4' energy: -58.447 flat angles P-C4'-P energy: -44.105 tors. eta vs tors. theta energy: -73.233 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -951.712616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.712616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.312616 (E_RNA) where: Base-Base interactions energy: -545.244 where: short stacking energy: -244.396 Base-Backbone interact. energy: -0.146 local terms energy: -265.922886 where: bonds (distance) C4'-P energy: -58.429 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -60.892 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -62.229 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -847.424280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.424280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.024280 (E_RNA) where: Base-Base interactions energy: -468.189 where: short stacking energy: -207.708 Base-Backbone interact. energy: -0.902 local terms energy: -237.933938 where: bonds (distance) C4'-P energy: -51.260 bonds (distance) P-C4' energy: -51.621 flat angles C4'-P-C4' energy: -53.969 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -857.349066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.349066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.349066 (E_RNA) where: Base-Base interactions energy: -493.448 where: short stacking energy: -224.075 Base-Backbone interact. energy: 6.454 local terms energy: -244.354774 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -38.271 tors. eta vs tors. theta energy: -59.027 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -704.271251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.271251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.271251 (E_RNA) where: Base-Base interactions energy: -392.459 where: short stacking energy: -166.938 Base-Backbone interact. energy: 0.863 local terms energy: -231.675368 where: bonds (distance) C4'-P energy: -56.791 bonds (distance) P-C4' energy: -56.461 flat angles C4'-P-C4' energy: -59.935 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -26.647 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1345.290903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.290903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.690903 (E_RNA) where: Base-Base interactions energy: -830.156 where: short stacking energy: -321.740 Base-Backbone interact. energy: -2.663 local terms energy: -337.872130 where: bonds (distance) C4'-P energy: -53.182 bonds (distance) P-C4' energy: -64.270 flat angles C4'-P-C4' energy: -77.083 flat angles P-C4'-P energy: -49.024 tors. eta vs tors. theta energy: -94.312 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1312.931058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.931058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.531058 (E_RNA) where: Base-Base interactions energy: -820.708 where: short stacking energy: -338.211 Base-Backbone interact. energy: -1.544 local terms energy: -377.279015 where: bonds (distance) C4'-P energy: -69.717 bonds (distance) P-C4' energy: -68.995 flat angles C4'-P-C4' energy: -80.014 flat angles P-C4'-P energy: -54.857 tors. eta vs tors. theta energy: -103.697 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1267.230812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.230812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.630812 (E_RNA) where: Base-Base interactions energy: -795.773 where: short stacking energy: -344.251 Base-Backbone interact. energy: 1.071 local terms energy: -360.928162 where: bonds (distance) C4'-P energy: -59.395 bonds (distance) P-C4' energy: -66.895 flat angles C4'-P-C4' energy: -72.358 flat angles P-C4'-P energy: -53.563 tors. eta vs tors. theta energy: -108.718 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1222.471029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.471029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.471029 (E_RNA) where: Base-Base interactions energy: -780.353 where: short stacking energy: -330.859 Base-Backbone interact. energy: -1.230 local terms energy: -332.887560 where: bonds (distance) C4'-P energy: -52.264 bonds (distance) P-C4' energy: -67.912 flat angles C4'-P-C4' energy: -71.958 flat angles P-C4'-P energy: -43.538 tors. eta vs tors. theta energy: -97.215 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1060.183529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.183529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.983529 (E_RNA) where: Base-Base interactions energy: -612.294 where: short stacking energy: -269.546 Base-Backbone interact. energy: -1.252 local terms energy: -304.437844 where: bonds (distance) C4'-P energy: -58.350 bonds (distance) P-C4' energy: -56.533 flat angles C4'-P-C4' energy: -67.361 flat angles P-C4'-P energy: -43.614 tors. eta vs tors. theta energy: -78.580 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1052.918143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.918143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.718143 (E_RNA) where: Base-Base interactions energy: -622.683 where: short stacking energy: -245.187 Base-Backbone interact. energy: -2.474 local terms energy: -285.561038 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -68.951 flat angles C4'-P-C4' energy: -65.233 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -68.322 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -933.367453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.367453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.967453 (E_RNA) where: Base-Base interactions energy: -508.950 where: short stacking energy: -214.971 Base-Backbone interact. energy: -1.698 local terms energy: -282.319648 where: bonds (distance) C4'-P energy: -61.335 bonds (distance) P-C4' energy: -54.408 flat angles C4'-P-C4' energy: -70.990 flat angles P-C4'-P energy: -46.295 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -910.895825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.895825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.495825 (E_RNA) where: Base-Base interactions energy: -515.043 where: short stacking energy: -241.388 Base-Backbone interact. energy: 1.183 local terms energy: -265.636015 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -53.239 flat angles C4'-P-C4' energy: -62.605 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -66.362 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -851.097806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.097806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.497806 (E_RNA) where: Base-Base interactions energy: -462.879 where: short stacking energy: -215.973 Base-Backbone interact. energy: -1.402 local terms energy: -248.217358 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -63.479 flat angles C4'-P-C4' energy: -56.492 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -700.270954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.270954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.870954 (E_RNA) where: Base-Base interactions energy: -388.884 where: short stacking energy: -156.787 Base-Backbone interact. energy: -0.737 local terms energy: -224.249429 where: bonds (distance) C4'-P energy: -65.343 bonds (distance) P-C4' energy: -65.510 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -23.887 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1368.972121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.972121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.772121 (E_RNA) where: Base-Base interactions energy: -826.646 where: short stacking energy: -338.811 Base-Backbone interact. energy: -1.402 local terms energy: -362.724073 where: bonds (distance) C4'-P energy: -61.068 bonds (distance) P-C4' energy: -77.095 flat angles C4'-P-C4' energy: -81.155 flat angles P-C4'-P energy: -46.481 tors. eta vs tors. theta energy: -96.925 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1286.557394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.557394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.157394 (E_RNA) where: Base-Base interactions energy: -812.225 where: short stacking energy: -333.328 Base-Backbone interact. energy: -3.913 local terms energy: -357.019889 where: bonds (distance) C4'-P energy: -52.428 bonds (distance) P-C4' energy: -78.960 flat angles C4'-P-C4' energy: -74.525 flat angles P-C4'-P energy: -51.987 tors. eta vs tors. theta energy: -99.119 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1257.297344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.297344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.097344 (E_RNA) where: Base-Base interactions energy: -783.119 where: short stacking energy: -327.980 Base-Backbone interact. energy: 2.556 local terms energy: -361.533759 where: bonds (distance) C4'-P energy: -72.312 bonds (distance) P-C4' energy: -66.055 flat angles C4'-P-C4' energy: -77.033 flat angles P-C4'-P energy: -45.197 tors. eta vs tors. theta energy: -100.937 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1225.445944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.445944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.845944 (E_RNA) where: Base-Base interactions energy: -768.011 where: short stacking energy: -311.294 Base-Backbone interact. energy: -0.361 local terms energy: -345.473582 where: bonds (distance) C4'-P energy: -61.387 bonds (distance) P-C4' energy: -67.257 flat angles C4'-P-C4' energy: -71.763 flat angles P-C4'-P energy: -46.680 tors. eta vs tors. theta energy: -98.386 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1067.969296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.969296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.569296 (E_RNA) where: Base-Base interactions energy: -610.839 where: short stacking energy: -279.625 Base-Backbone interact. energy: 2.171 local terms energy: -318.901594 where: bonds (distance) C4'-P energy: -70.093 bonds (distance) P-C4' energy: -65.067 flat angles C4'-P-C4' energy: -66.195 flat angles P-C4'-P energy: -41.638 tors. eta vs tors. theta energy: -75.909 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1057.051941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.051941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.251941 (E_RNA) where: Base-Base interactions energy: -603.623 where: short stacking energy: -258.498 Base-Backbone interact. energy: -1.580 local terms energy: -306.048677 where: bonds (distance) C4'-P energy: -51.699 bonds (distance) P-C4' energy: -72.324 flat angles C4'-P-C4' energy: -68.597 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -73.822 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -929.676790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.676790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.276790 (E_RNA) where: Base-Base interactions energy: -525.105 where: short stacking energy: -250.611 Base-Backbone interact. energy: 0.392 local terms energy: -273.563716 where: bonds (distance) C4'-P energy: -59.825 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -67.912 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -61.811 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -909.187717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.187717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.787717 (E_RNA) where: Base-Base interactions energy: -495.245 where: short stacking energy: -221.265 Base-Backbone interact. energy: -1.514 local terms energy: -272.028735 where: bonds (distance) C4'-P energy: -66.970 bonds (distance) P-C4' energy: -57.055 flat angles C4'-P-C4' energy: -64.981 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -55.783 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -827.573223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.573223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.373223 (E_RNA) where: Base-Base interactions energy: -460.391 where: short stacking energy: -198.636 Base-Backbone interact. energy: -0.851 local terms energy: -224.131908 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -61.690 flat angles C4'-P-C4' energy: -59.474 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -711.627580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.627580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.227580 (E_RNA) where: Base-Base interactions energy: -401.244 where: short stacking energy: -184.365 Base-Backbone interact. energy: -0.417 local terms energy: -223.566658 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -63.456 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1366.450872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.450872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.250872 (E_RNA) where: Base-Base interactions energy: -836.671 where: short stacking energy: -333.845 Base-Backbone interact. energy: -0.489 local terms energy: -351.090908 where: bonds (distance) C4'-P energy: -65.136 bonds (distance) P-C4' energy: -76.156 flat angles C4'-P-C4' energy: -74.523 flat angles P-C4'-P energy: -46.084 tors. eta vs tors. theta energy: -89.192 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1299.291695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.291695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.091695 (E_RNA) where: Base-Base interactions energy: -822.559 where: short stacking energy: -336.767 Base-Backbone interact. energy: -2.551 local terms energy: -358.981514 where: bonds (distance) C4'-P energy: -63.332 bonds (distance) P-C4' energy: -68.233 flat angles C4'-P-C4' energy: -76.856 flat angles P-C4'-P energy: -53.796 tors. eta vs tors. theta energy: -96.765 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1277.169398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.169398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.569398 (E_RNA) where: Base-Base interactions energy: -815.957 where: short stacking energy: -343.737 Base-Backbone interact. energy: 2.042 local terms energy: -351.654145 where: bonds (distance) C4'-P energy: -58.560 bonds (distance) P-C4' energy: -59.616 flat angles C4'-P-C4' energy: -74.428 flat angles P-C4'-P energy: -52.052 tors. eta vs tors. theta energy: -106.998 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1204.872592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.872592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.272592 (E_RNA) where: Base-Base interactions energy: -751.388 where: short stacking energy: -320.971 Base-Backbone interact. energy: -1.648 local terms energy: -340.236678 where: bonds (distance) C4'-P energy: -65.209 bonds (distance) P-C4' energy: -59.696 flat angles C4'-P-C4' energy: -78.208 flat angles P-C4'-P energy: -45.034 tors. eta vs tors. theta energy: -92.089 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1038.091356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.091356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.691356 (E_RNA) where: Base-Base interactions energy: -603.881 where: short stacking energy: -263.065 Base-Backbone interact. energy: -0.324 local terms energy: -293.486213 where: bonds (distance) C4'-P energy: -58.994 bonds (distance) P-C4' energy: -58.428 flat angles C4'-P-C4' energy: -63.036 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -73.121 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -968.489567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.489567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.089567 (E_RNA) where: Base-Base interactions energy: -518.192 where: short stacking energy: -229.196 Base-Backbone interact. energy: -0.119 local terms energy: -309.777986 where: bonds (distance) C4'-P energy: -57.692 bonds (distance) P-C4' energy: -72.753 flat angles C4'-P-C4' energy: -75.549 flat angles P-C4'-P energy: -42.056 tors. eta vs tors. theta energy: -61.729 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1016.648758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.648758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.648758 (E_RNA) where: Base-Base interactions energy: -590.515 where: short stacking energy: -243.128 Base-Backbone interact. energy: 0.086 local terms energy: -273.220294 where: bonds (distance) C4'-P energy: -56.373 bonds (distance) P-C4' energy: -54.714 flat angles C4'-P-C4' energy: -57.804 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -72.735 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -904.775640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.775640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.375640 (E_RNA) where: Base-Base interactions energy: -487.065 where: short stacking energy: -200.194 Base-Backbone interact. energy: -1.116 local terms energy: -276.194952 where: bonds (distance) C4'-P energy: -56.501 bonds (distance) P-C4' energy: -64.369 flat angles C4'-P-C4' energy: -71.738 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -818.010846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.010846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.810846 (E_RNA) where: Base-Base interactions energy: -441.870 where: short stacking energy: -184.510 Base-Backbone interact. energy: -0.121 local terms energy: -233.820332 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -57.922 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -687.570884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.570884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.970884 (E_RNA) where: Base-Base interactions energy: -368.253 where: short stacking energy: -149.231 Base-Backbone interact. energy: -1.508 local terms energy: -233.209665 where: bonds (distance) C4'-P energy: -52.177 bonds (distance) P-C4' energy: -61.955 flat angles C4'-P-C4' energy: -61.018 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1362.539685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.539685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.539685 (E_RNA) where: Base-Base interactions energy: -817.254 where: short stacking energy: -347.608 Base-Backbone interact. energy: -0.996 local terms energy: -364.289322 where: bonds (distance) C4'-P energy: -77.428 bonds (distance) P-C4' energy: -65.692 flat angles C4'-P-C4' energy: -68.916 flat angles P-C4'-P energy: -55.039 tors. eta vs tors. theta energy: -97.213 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1287.614856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.614856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.414856 (E_RNA) where: Base-Base interactions energy: -797.570 where: short stacking energy: -334.513 Base-Backbone interact. energy: -2.050 local terms energy: -372.794300 where: bonds (distance) C4'-P energy: -69.940 bonds (distance) P-C4' energy: -76.402 flat angles C4'-P-C4' energy: -73.822 flat angles P-C4'-P energy: -56.903 tors. eta vs tors. theta energy: -95.727 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1290.173860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.173860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.373860 (E_RNA) where: Base-Base interactions energy: -818.942 where: short stacking energy: -339.054 Base-Backbone interact. energy: -0.097 local terms energy: -361.334210 where: bonds (distance) C4'-P energy: -59.607 bonds (distance) P-C4' energy: -71.344 flat angles C4'-P-C4' energy: -74.669 flat angles P-C4'-P energy: -52.604 tors. eta vs tors. theta energy: -103.110 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1180.204031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.204031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.004031 (E_RNA) where: Base-Base interactions energy: -731.676 where: short stacking energy: -319.409 Base-Backbone interact. energy: -0.050 local terms energy: -333.278195 where: bonds (distance) C4'-P energy: -55.102 bonds (distance) P-C4' energy: -65.052 flat angles C4'-P-C4' energy: -75.023 flat angles P-C4'-P energy: -44.484 tors. eta vs tors. theta energy: -93.618 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1051.751433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.751433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.751433 (E_RNA) where: Base-Base interactions energy: -592.328 where: short stacking energy: -262.114 Base-Backbone interact. energy: -1.696 local terms energy: -313.727570 where: bonds (distance) C4'-P energy: -63.219 bonds (distance) P-C4' energy: -68.773 flat angles C4'-P-C4' energy: -64.384 flat angles P-C4'-P energy: -47.594 tors. eta vs tors. theta energy: -69.757 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -984.572012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.572012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.372012 (E_RNA) where: Base-Base interactions energy: -525.587 where: short stacking energy: -243.741 Base-Backbone interact. energy: 0.845 local terms energy: -317.629931 where: bonds (distance) C4'-P energy: -64.086 bonds (distance) P-C4' energy: -74.182 flat angles C4'-P-C4' energy: -75.220 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -67.510 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1014.612662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.612662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.212662 (E_RNA) where: Base-Base interactions energy: -573.304 where: short stacking energy: -239.646 Base-Backbone interact. energy: -0.417 local terms energy: -282.491784 where: bonds (distance) C4'-P energy: -62.707 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -59.378 flat angles P-C4'-P energy: -48.699 tors. eta vs tors. theta energy: -63.913 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -887.083666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.083666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.483666 (E_RNA) where: Base-Base interactions energy: -482.444 where: short stacking energy: -224.315 Base-Backbone interact. energy: -0.506 local terms energy: -265.533547 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -54.102 flat angles C4'-P-C4' energy: -67.966 flat angles P-C4'-P energy: -42.420 tors. eta vs tors. theta energy: -54.491 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -839.498677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.498677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.898677 (E_RNA) where: Base-Base interactions energy: -441.942 where: short stacking energy: -185.054 Base-Backbone interact. energy: -1.760 local terms energy: -257.195830 where: bonds (distance) C4'-P energy: -56.529 bonds (distance) P-C4' energy: -66.042 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -703.418069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.418069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.418069 (E_RNA) where: Base-Base interactions energy: -413.397 where: short stacking energy: -171.953 Base-Backbone interact. energy: -1.743 local terms energy: -207.277429 where: bonds (distance) C4'-P energy: -52.821 bonds (distance) P-C4' energy: -58.697 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -26.303 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1373.304907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.304907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.304907 (E_RNA) where: Base-Base interactions energy: -832.779 where: short stacking energy: -336.481 Base-Backbone interact. energy: -1.437 local terms energy: -359.089196 where: bonds (distance) C4'-P energy: -70.289 bonds (distance) P-C4' energy: -66.954 flat angles C4'-P-C4' energy: -73.768 flat angles P-C4'-P energy: -56.142 tors. eta vs tors. theta energy: -91.936 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1298.713903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.713903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.513903 (E_RNA) where: Base-Base interactions energy: -820.463 where: short stacking energy: -322.044 Base-Backbone interact. energy: -2.695 local terms energy: -360.355382 where: bonds (distance) C4'-P energy: -73.891 bonds (distance) P-C4' energy: -70.527 flat angles C4'-P-C4' energy: -69.269 flat angles P-C4'-P energy: -44.241 tors. eta vs tors. theta energy: -102.428 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1242.974051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.974051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.174051 (E_RNA) where: Base-Base interactions energy: -780.328 where: short stacking energy: -340.950 Base-Backbone interact. energy: 0.251 local terms energy: -353.097029 where: bonds (distance) C4'-P energy: -56.193 bonds (distance) P-C4' energy: -76.086 flat angles C4'-P-C4' energy: -69.270 flat angles P-C4'-P energy: -47.437 tors. eta vs tors. theta energy: -104.110 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1175.821907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.821907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.621907 (E_RNA) where: Base-Base interactions energy: -723.221 where: short stacking energy: -317.098 Base-Backbone interact. energy: -0.571 local terms energy: -336.830350 where: bonds (distance) C4'-P energy: -56.055 bonds (distance) P-C4' energy: -68.886 flat angles C4'-P-C4' energy: -72.146 flat angles P-C4'-P energy: -51.517 tors. eta vs tors. theta energy: -88.227 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1076.695815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.695815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.295815 (E_RNA) where: Base-Base interactions energy: -621.002 where: short stacking energy: -285.889 Base-Backbone interact. energy: 0.948 local terms energy: -316.241906 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -71.097 flat angles C4'-P-C4' energy: -73.286 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -84.626 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1093.394016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.394016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.794016 (E_RNA) where: Base-Base interactions energy: -628.482 where: short stacking energy: -285.699 Base-Backbone interact. energy: -0.744 local terms energy: -307.567500 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -63.481 flat angles C4'-P-C4' energy: -70.302 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -80.927 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -970.184304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.184304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.584304 (E_RNA) where: Base-Base interactions energy: -537.598 where: short stacking energy: -256.548 Base-Backbone interact. energy: 0.184 local terms energy: -294.170080 where: bonds (distance) C4'-P energy: -52.611 bonds (distance) P-C4' energy: -63.518 flat angles C4'-P-C4' energy: -65.336 flat angles P-C4'-P energy: -48.752 tors. eta vs tors. theta energy: -63.953 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -846.123774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.123774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.723774 (E_RNA) where: Base-Base interactions energy: -469.025 where: short stacking energy: -189.323 Base-Backbone interact. energy: 5.302 local terms energy: -242.001534 where: bonds (distance) C4'-P energy: -62.045 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -45.787 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -829.137970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.137970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.337970 (E_RNA) where: Base-Base interactions energy: -443.273 where: short stacking energy: -194.327 Base-Backbone interact. energy: 0.752 local terms energy: -249.817125 where: bonds (distance) C4'-P energy: -52.343 bonds (distance) P-C4' energy: -64.831 flat angles C4'-P-C4' energy: -59.271 flat angles P-C4'-P energy: -40.796 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -711.816046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.816046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.216046 (E_RNA) where: Base-Base interactions energy: -418.784 where: short stacking energy: -185.878 Base-Backbone interact. energy: -1.445 local terms energy: -206.986462 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1333.642445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.642445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.442445 (E_RNA) where: Base-Base interactions energy: -796.297 where: short stacking energy: -336.052 Base-Backbone interact. energy: 3.192 local terms energy: -362.338093 where: bonds (distance) C4'-P energy: -65.401 bonds (distance) P-C4' energy: -70.562 flat angles C4'-P-C4' energy: -77.187 flat angles P-C4'-P energy: -47.846 tors. eta vs tors. theta energy: -101.342 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1306.268492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.268492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.068492 (E_RNA) where: Base-Base interactions energy: -827.021 where: short stacking energy: -324.144 Base-Backbone interact. energy: -4.209 local terms energy: -359.838839 where: bonds (distance) C4'-P energy: -65.163 bonds (distance) P-C4' energy: -73.676 flat angles C4'-P-C4' energy: -71.061 flat angles P-C4'-P energy: -53.565 tors. eta vs tors. theta energy: -96.374 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1259.502703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.502703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.302703 (E_RNA) where: Base-Base interactions energy: -793.736 where: short stacking energy: -325.275 Base-Backbone interact. energy: 1.743 local terms energy: -352.310285 where: bonds (distance) C4'-P energy: -56.492 bonds (distance) P-C4' energy: -64.356 flat angles C4'-P-C4' energy: -83.661 flat angles P-C4'-P energy: -50.487 tors. eta vs tors. theta energy: -97.314 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1160.240094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.240094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.640094 (E_RNA) where: Base-Base interactions energy: -728.829 where: short stacking energy: -296.583 Base-Backbone interact. energy: -1.046 local terms energy: -318.765905 where: bonds (distance) C4'-P energy: -65.453 bonds (distance) P-C4' energy: -61.072 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -45.133 tors. eta vs tors. theta energy: -85.708 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1037.231225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.231225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.831225 (E_RNA) where: Base-Base interactions energy: -603.916 where: short stacking energy: -249.168 Base-Backbone interact. energy: -0.197 local terms energy: -292.718369 where: bonds (distance) C4'-P energy: -61.489 bonds (distance) P-C4' energy: -56.872 flat angles C4'-P-C4' energy: -55.511 flat angles P-C4'-P energy: -55.523 tors. eta vs tors. theta energy: -63.323 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1049.842412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.842412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.442412 (E_RNA) where: Base-Base interactions energy: -586.367 where: short stacking energy: -264.794 Base-Backbone interact. energy: -0.913 local terms energy: -313.162649 where: bonds (distance) C4'-P energy: -64.398 bonds (distance) P-C4' energy: -71.334 flat angles C4'-P-C4' energy: -64.728 flat angles P-C4'-P energy: -42.755 tors. eta vs tors. theta energy: -69.948 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -979.323180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.323180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.923180 (E_RNA) where: Base-Base interactions energy: -539.181 where: short stacking energy: -234.731 Base-Backbone interact. energy: 0.115 local terms energy: -299.857388 where: bonds (distance) C4'-P energy: -56.816 bonds (distance) P-C4' energy: -59.941 flat angles C4'-P-C4' energy: -68.400 flat angles P-C4'-P energy: -42.908 tors. eta vs tors. theta energy: -71.793 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -847.914386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.914386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.514386 (E_RNA) where: Base-Base interactions energy: -455.709 where: short stacking energy: -192.177 Base-Backbone interact. energy: 2.582 local terms energy: -254.387328 where: bonds (distance) C4'-P energy: -60.855 bonds (distance) P-C4' energy: -62.606 flat angles C4'-P-C4' energy: -61.502 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -855.963721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.963721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.163721 (E_RNA) where: Base-Base interactions energy: -455.707 where: short stacking energy: -208.355 Base-Backbone interact. energy: 0.669 local terms energy: -264.125560 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -58.319 flat angles C4'-P-C4' energy: -61.511 flat angles P-C4'-P energy: -45.614 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -700.814922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.814922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.814922 (E_RNA) where: Base-Base interactions energy: -401.029 where: short stacking energy: -166.846 Base-Backbone interact. energy: 3.012 local terms energy: -221.798156 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -58.663 flat angles C4'-P-C4' energy: -61.242 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1337.258573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.258573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.658573 (E_RNA) where: Base-Base interactions energy: -797.573 where: short stacking energy: -338.417 Base-Backbone interact. energy: -1.254 local terms energy: -363.831578 where: bonds (distance) C4'-P energy: -75.170 bonds (distance) P-C4' energy: -61.065 flat angles C4'-P-C4' energy: -76.182 flat angles P-C4'-P energy: -55.845 tors. eta vs tors. theta energy: -95.570 Dist. restrs. and SS energy: -174.600 (S_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: 117 Temperature: 0.950000 Total energy: -1275.631370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.631370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.031370 (E_RNA) where: Base-Base interactions energy: -803.440 where: short stacking energy: -336.998 Base-Backbone interact. energy: 0.391 local terms energy: -360.982426 where: bonds (distance) C4'-P energy: -63.279 bonds (distance) P-C4' energy: -62.942 flat angles C4'-P-C4' energy: -74.643 flat angles P-C4'-P energy: -57.011 tors. eta vs tors. theta energy: -103.108 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1283.577346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.577346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.177346 (E_RNA) where: Base-Base interactions energy: -812.376 where: short stacking energy: -315.223 Base-Backbone interact. energy: -1.993 local terms energy: -355.808188 where: bonds (distance) C4'-P energy: -77.499 bonds (distance) P-C4' energy: -66.788 flat angles C4'-P-C4' energy: -72.647 flat angles P-C4'-P energy: -46.109 tors. eta vs tors. theta energy: -92.765 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1159.484908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.484908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.884908 (E_RNA) where: Base-Base interactions energy: -719.933 where: short stacking energy: -301.381 Base-Backbone interact. energy: 0.011 local terms energy: -327.962497 where: bonds (distance) C4'-P energy: -58.524 bonds (distance) P-C4' energy: -58.442 flat angles C4'-P-C4' energy: -73.080 flat angles P-C4'-P energy: -44.804 tors. eta vs tors. theta energy: -93.113 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1060.943361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.943361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.543361 (E_RNA) where: Base-Base interactions energy: -605.390 where: short stacking energy: -261.876 Base-Backbone interact. energy: -2.690 local terms energy: -312.463335 where: bonds (distance) C4'-P energy: -62.133 bonds (distance) P-C4' energy: -62.691 flat angles C4'-P-C4' energy: -67.567 flat angles P-C4'-P energy: -45.900 tors. eta vs tors. theta energy: -74.172 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1052.139435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.139435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.339435 (E_RNA) where: Base-Base interactions energy: -594.899 where: short stacking energy: -242.516 Base-Backbone interact. energy: -2.889 local terms energy: -290.551829 where: bonds (distance) C4'-P energy: -53.529 bonds (distance) P-C4' energy: -60.678 flat angles C4'-P-C4' energy: -70.515 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -66.273 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1005.215509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.215509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.815509 (E_RNA) where: Base-Base interactions energy: -575.917 where: short stacking energy: -261.029 Base-Backbone interact. energy: -1.725 local terms energy: -287.172891 where: bonds (distance) C4'-P energy: -58.177 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -49.082 tors. eta vs tors. theta energy: -76.043 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -882.258195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.258195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.658195 (E_RNA) where: Base-Base interactions energy: -478.585 where: short stacking energy: -214.430 Base-Backbone interact. energy: -1.178 local terms energy: -263.894592 where: bonds (distance) C4'-P energy: -54.365 bonds (distance) P-C4' energy: -61.102 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -53.984 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -836.344966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.344966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.944966 (E_RNA) where: Base-Base interactions energy: -440.009 where: short stacking energy: -193.406 Base-Backbone interact. energy: -2.628 local terms energy: -253.308359 where: bonds (distance) C4'-P energy: -60.320 bonds (distance) P-C4' energy: -62.370 flat angles C4'-P-C4' energy: -70.153 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -618.207168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.207168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.607168 (E_RNA) where: Base-Base interactions energy: -335.222 where: short stacking energy: -167.497 Base-Backbone interact. energy: -1.627 local terms energy: -205.758753 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -62.156 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1334.360905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.360905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.560905 (E_RNA) where: Base-Base interactions energy: -805.924 where: short stacking energy: -332.019 Base-Backbone interact. energy: -1.870 local terms energy: -353.767000 where: bonds (distance) C4'-P energy: -70.870 bonds (distance) P-C4' energy: -68.328 flat angles C4'-P-C4' energy: -74.678 flat angles P-C4'-P energy: -50.345 tors. eta vs tors. theta energy: -89.546 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1276.900969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.900969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.500969 (E_RNA) where: Base-Base interactions energy: -802.375 where: short stacking energy: -353.027 Base-Backbone interact. energy: 0.468 local terms energy: -361.593368 where: bonds (distance) C4'-P energy: -67.002 bonds (distance) P-C4' energy: -70.781 flat angles C4'-P-C4' energy: -67.814 flat angles P-C4'-P energy: -52.715 tors. eta vs tors. theta energy: -103.281 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1239.647204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.647204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.047204 (E_RNA) where: Base-Base interactions energy: -785.514 where: short stacking energy: -305.034 Base-Backbone interact. energy: -0.400 local terms energy: -342.132820 where: bonds (distance) C4'-P energy: -68.037 bonds (distance) P-C4' energy: -65.761 flat angles C4'-P-C4' energy: -61.663 flat angles P-C4'-P energy: -59.440 tors. eta vs tors. theta energy: -87.231 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1176.246482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.246482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.446482 (E_RNA) where: Base-Base interactions energy: -727.193 where: short stacking energy: -299.274 Base-Backbone interact. energy: -0.709 local terms energy: -338.544996 where: bonds (distance) C4'-P energy: -64.283 bonds (distance) P-C4' energy: -63.061 flat angles C4'-P-C4' energy: -70.619 flat angles P-C4'-P energy: -49.909 tors. eta vs tors. theta energy: -90.673 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1083.639601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.639601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.639601 (E_RNA) where: Base-Base interactions energy: -612.565 where: short stacking energy: -270.143 Base-Backbone interact. energy: -1.316 local terms energy: -307.758671 where: bonds (distance) C4'-P energy: -62.619 bonds (distance) P-C4' energy: -68.729 flat angles C4'-P-C4' energy: -68.582 flat angles P-C4'-P energy: -42.372 tors. eta vs tors. theta energy: -65.456 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1021.935639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.935639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.735639 (E_RNA) where: Base-Base interactions energy: -559.662 where: short stacking energy: -237.257 Base-Backbone interact. energy: -0.829 local terms energy: -319.245229 where: bonds (distance) C4'-P energy: -71.423 bonds (distance) P-C4' energy: -69.647 flat angles C4'-P-C4' energy: -65.343 flat angles P-C4'-P energy: -47.258 tors. eta vs tors. theta energy: -65.573 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -967.109249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.109249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.709249 (E_RNA) where: Base-Base interactions energy: -541.168 where: short stacking energy: -238.860 Base-Backbone interact. energy: 1.364 local terms energy: -286.904414 where: bonds (distance) C4'-P energy: -59.538 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -64.381 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -73.168 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -878.637461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.637461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.037461 (E_RNA) where: Base-Base interactions energy: -470.094 where: short stacking energy: -206.354 Base-Backbone interact. energy: -0.410 local terms energy: -269.533504 where: bonds (distance) C4'-P energy: -61.513 bonds (distance) P-C4' energy: -68.369 flat angles C4'-P-C4' energy: -61.807 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -827.028049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.028049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.828049 (E_RNA) where: Base-Base interactions energy: -446.255 where: short stacking energy: -190.420 Base-Backbone interact. energy: 1.044 local terms energy: -248.617199 where: bonds (distance) C4'-P energy: -64.071 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -61.976 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -696.563313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.563313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.563313 (E_RNA) where: Base-Base interactions energy: -362.198 where: short stacking energy: -177.825 Base-Backbone interact. energy: -0.259 local terms energy: -253.107135 where: bonds (distance) C4'-P energy: -58.241 bonds (distance) P-C4' energy: -53.210 flat angles C4'-P-C4' energy: -63.814 flat angles P-C4'-P energy: -45.070 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1354.030277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.030277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.630277 (E_RNA) where: Base-Base interactions energy: -807.056 where: short stacking energy: -343.743 Base-Backbone interact. energy: -1.633 local terms energy: -368.941585 where: bonds (distance) C4'-P energy: -72.596 bonds (distance) P-C4' energy: -69.866 flat angles C4'-P-C4' energy: -78.376 flat angles P-C4'-P energy: -53.118 tors. eta vs tors. theta energy: -94.986 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1294.363053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.363053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.963053 (E_RNA) where: Base-Base interactions energy: -819.094 where: short stacking energy: -333.401 Base-Backbone interact. energy: 0.075 local terms energy: -361.944630 where: bonds (distance) C4'-P energy: -67.509 bonds (distance) P-C4' energy: -61.775 flat angles C4'-P-C4' energy: -73.406 flat angles P-C4'-P energy: -55.050 tors. eta vs tors. theta energy: -104.205 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1246.716547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.716547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.116547 (E_RNA) where: Base-Base interactions energy: -774.647 where: short stacking energy: -295.578 Base-Backbone interact. energy: -1.169 local terms energy: -359.300908 where: bonds (distance) C4'-P energy: -76.236 bonds (distance) P-C4' energy: -64.773 flat angles C4'-P-C4' energy: -79.765 flat angles P-C4'-P energy: -49.274 tors. eta vs tors. theta energy: -89.252 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1179.014445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.014445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.214445 (E_RNA) where: Base-Base interactions energy: -726.090 where: short stacking energy: -306.849 Base-Backbone interact. energy: -0.992 local terms energy: -342.132813 where: bonds (distance) C4'-P energy: -65.936 bonds (distance) P-C4' energy: -63.575 flat angles C4'-P-C4' energy: -76.594 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -92.252 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1085.844082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.844082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.644082 (E_RNA) where: Base-Base interactions energy: -602.871 where: short stacking energy: -258.886 Base-Backbone interact. energy: -1.817 local terms energy: -320.955816 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -69.554 flat angles C4'-P-C4' energy: -77.561 flat angles P-C4'-P energy: -46.932 tors. eta vs tors. theta energy: -76.730 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1015.337160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.337160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.137160 (E_RNA) where: Base-Base interactions energy: -568.665 where: short stacking energy: -256.317 Base-Backbone interact. energy: -1.867 local terms energy: -302.604738 where: bonds (distance) C4'-P energy: -58.474 bonds (distance) P-C4' energy: -61.155 flat angles C4'-P-C4' energy: -67.036 flat angles P-C4'-P energy: -44.521 tors. eta vs tors. theta energy: -71.418 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -910.288945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.288945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.888945 (E_RNA) where: Base-Base interactions energy: -498.174 where: short stacking energy: -216.312 Base-Backbone interact. energy: 0.855 local terms energy: -272.570195 where: bonds (distance) C4'-P energy: -58.779 bonds (distance) P-C4' energy: -67.441 flat angles C4'-P-C4' energy: -59.529 flat angles P-C4'-P energy: -43.183 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -909.048400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.048400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.848400 (E_RNA) where: Base-Base interactions energy: -495.310 where: short stacking energy: -223.298 Base-Backbone interact. energy: -0.090 local terms energy: -271.447991 where: bonds (distance) C4'-P energy: -52.023 bonds (distance) P-C4' energy: -66.003 flat angles C4'-P-C4' energy: -62.680 flat angles P-C4'-P energy: -44.731 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -818.837176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.837176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.437176 (E_RNA) where: Base-Base interactions energy: -437.917 where: short stacking energy: -171.309 Base-Backbone interact. energy: 1.952 local terms energy: -242.471381 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -52.101 flat angles C4'-P-C4' energy: -68.165 flat angles P-C4'-P energy: -45.813 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -728.442897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.442897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.042897 (E_RNA) where: Base-Base interactions energy: -385.567 where: short stacking energy: -183.066 Base-Backbone interact. energy: 0.082 local terms energy: -229.558430 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1324.957698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.957698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.757698 (E_RNA) where: Base-Base interactions energy: -811.193 where: short stacking energy: -346.639 Base-Backbone interact. energy: 3.525 local terms energy: -402.089514 where: bonds (distance) C4'-P energy: -83.264 bonds (distance) P-C4' energy: -77.651 flat angles C4'-P-C4' energy: -74.359 flat angles P-C4'-P energy: -57.765 tors. eta vs tors. theta energy: -109.050 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1312.839784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.839784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.439784 (E_RNA) where: Base-Base interactions energy: -789.667 where: short stacking energy: -338.473 Base-Backbone interact. energy: -1.160 local terms energy: -345.612216 where: bonds (distance) C4'-P energy: -67.155 bonds (distance) P-C4' energy: -66.927 flat angles C4'-P-C4' energy: -69.219 flat angles P-C4'-P energy: -51.089 tors. eta vs tors. theta energy: -91.222 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1255.299251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.299251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.899251 (E_RNA) where: Base-Base interactions energy: -792.605 where: short stacking energy: -330.078 Base-Backbone interact. energy: -2.835 local terms energy: -346.459633 where: bonds (distance) C4'-P energy: -60.995 bonds (distance) P-C4' energy: -64.760 flat angles C4'-P-C4' energy: -74.988 flat angles P-C4'-P energy: -44.936 tors. eta vs tors. theta energy: -100.780 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1178.861927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.861927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.661927 (E_RNA) where: Base-Base interactions energy: -710.812 where: short stacking energy: -312.570 Base-Backbone interact. energy: -2.166 local terms energy: -350.683844 where: bonds (distance) C4'-P energy: -76.837 bonds (distance) P-C4' energy: -68.716 flat angles C4'-P-C4' energy: -63.928 flat angles P-C4'-P energy: -42.139 tors. eta vs tors. theta energy: -99.064 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1061.932172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.932172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.332172 (E_RNA) where: Base-Base interactions energy: -611.539 where: short stacking energy: -267.152 Base-Backbone interact. energy: -0.957 local terms energy: -310.835977 where: bonds (distance) C4'-P energy: -66.882 bonds (distance) P-C4' energy: -56.653 flat angles C4'-P-C4' energy: -71.074 flat angles P-C4'-P energy: -46.531 tors. eta vs tors. theta energy: -69.695 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1051.495540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.495540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.295540 (E_RNA) where: Base-Base interactions energy: -585.837 where: short stacking energy: -256.171 Base-Backbone interact. energy: -0.203 local terms energy: -296.255553 where: bonds (distance) C4'-P energy: -57.918 bonds (distance) P-C4' energy: -57.953 flat angles C4'-P-C4' energy: -71.577 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -66.753 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -908.788786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.788786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.988786 (E_RNA) where: Base-Base interactions energy: -489.825 where: short stacking energy: -238.560 Base-Backbone interact. energy: -1.454 local terms energy: -280.710337 where: bonds (distance) C4'-P energy: -66.888 bonds (distance) P-C4' energy: -56.211 flat angles C4'-P-C4' energy: -58.190 flat angles P-C4'-P energy: -45.272 tors. eta vs tors. theta energy: -54.148 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -937.045520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.045520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.445520 (E_RNA) where: Base-Base interactions energy: -513.298 where: short stacking energy: -222.154 Base-Backbone interact. energy: -0.583 local terms energy: -284.564789 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -60.934 flat angles C4'-P-C4' energy: -72.719 flat angles P-C4'-P energy: -47.059 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -825.399724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.399724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.599724 (E_RNA) where: Base-Base interactions energy: -449.195 where: short stacking energy: -189.862 Base-Backbone interact. energy: -2.038 local terms energy: -237.367200 where: bonds (distance) C4'-P energy: -55.053 bonds (distance) P-C4' energy: -64.475 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -39.466 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -756.825903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.825903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.025903 (E_RNA) where: Base-Base interactions energy: -431.217 where: short stacking energy: -190.227 Base-Backbone interact. energy: -0.610 local terms energy: -215.198571 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1329.828764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.828764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.028764 (E_RNA) where: Base-Base interactions energy: -843.642 where: short stacking energy: -346.963 Base-Backbone interact. energy: 2.022 local terms energy: -378.408900 where: bonds (distance) C4'-P energy: -68.532 bonds (distance) P-C4' energy: -74.158 flat angles C4'-P-C4' energy: -77.090 flat angles P-C4'-P energy: -54.043 tors. eta vs tors. theta energy: -104.586 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1305.866014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.866014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.666014 (E_RNA) where: Base-Base interactions energy: -782.852 where: short stacking energy: -329.218 Base-Backbone interact. energy: 3.760 local terms energy: -348.573668 where: bonds (distance) C4'-P energy: -60.368 bonds (distance) P-C4' energy: -69.858 flat angles C4'-P-C4' energy: -70.924 flat angles P-C4'-P energy: -52.318 tors. eta vs tors. theta energy: -95.105 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1260.742641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.742641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.342641 (E_RNA) where: Base-Base interactions energy: -805.782 where: short stacking energy: -341.259 Base-Backbone interact. energy: -2.433 local terms energy: -339.128159 where: bonds (distance) C4'-P energy: -56.507 bonds (distance) P-C4' energy: -64.504 flat angles C4'-P-C4' energy: -76.069 flat angles P-C4'-P energy: -47.044 tors. eta vs tors. theta energy: -95.004 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1166.446107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.446107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.646107 (E_RNA) where: Base-Base interactions energy: -723.880 where: short stacking energy: -308.015 Base-Backbone interact. energy: 0.390 local terms energy: -333.155828 where: bonds (distance) C4'-P energy: -66.370 bonds (distance) P-C4' energy: -62.240 flat angles C4'-P-C4' energy: -71.593 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -91.741 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1060.925468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.925468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.725468 (E_RNA) where: Base-Base interactions energy: -613.735 where: short stacking energy: -270.008 Base-Backbone interact. energy: -0.527 local terms energy: -304.464354 where: bonds (distance) C4'-P energy: -70.079 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -78.407 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -65.876 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1046.734393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.734393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.734393 (E_RNA) where: Base-Base interactions energy: -579.270 where: short stacking energy: -224.739 Base-Backbone interact. energy: -1.984 local terms energy: -294.480364 where: bonds (distance) C4'-P energy: -65.793 bonds (distance) P-C4' energy: -66.156 flat angles C4'-P-C4' energy: -64.044 flat angles P-C4'-P energy: -44.701 tors. eta vs tors. theta energy: -53.786 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -946.654567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.654567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.054567 (E_RNA) where: Base-Base interactions energy: -529.741 where: short stacking energy: -238.900 Base-Backbone interact. energy: -1.363 local terms energy: -276.950057 where: bonds (distance) C4'-P energy: -55.424 bonds (distance) P-C4' energy: -57.558 flat angles C4'-P-C4' energy: -62.578 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -63.325 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -928.434062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.434062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.234062 (E_RNA) where: Base-Base interactions energy: -504.706 where: short stacking energy: -240.622 Base-Backbone interact. energy: -0.643 local terms energy: -280.884365 where: bonds (distance) C4'-P energy: -55.392 bonds (distance) P-C4' energy: -63.990 flat angles C4'-P-C4' energy: -61.728 flat angles P-C4'-P energy: -46.253 tors. eta vs tors. theta energy: -53.521 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -827.325281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.325281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.925281 (E_RNA) where: Base-Base interactions energy: -441.352 where: short stacking energy: -198.663 Base-Backbone interact. energy: -0.318 local terms energy: -245.255245 where: bonds (distance) C4'-P energy: -63.259 bonds (distance) P-C4' energy: -55.075 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -740.141292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.141292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.341292 (E_RNA) where: Base-Base interactions energy: -412.378 where: short stacking energy: -175.063 Base-Backbone interact. energy: -0.416 local terms energy: -217.547631 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -60.016 flat angles C4'-P-C4' energy: -55.085 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -25.109 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1358.336158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.336158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.936158 (E_RNA) where: Base-Base interactions energy: -810.891 where: short stacking energy: -333.542 Base-Backbone interact. energy: -2.025 local terms energy: -369.020366 where: bonds (distance) C4'-P energy: -75.659 bonds (distance) P-C4' energy: -67.067 flat angles C4'-P-C4' energy: -80.574 flat angles P-C4'-P energy: -52.529 tors. eta vs tors. theta energy: -93.192 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1295.210456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.210456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.010456 (E_RNA) where: Base-Base interactions energy: -833.419 where: short stacking energy: -357.521 Base-Backbone interact. energy: 0.517 local terms energy: -347.108091 where: bonds (distance) C4'-P energy: -64.893 bonds (distance) P-C4' energy: -71.171 flat angles C4'-P-C4' energy: -68.231 flat angles P-C4'-P energy: -50.610 tors. eta vs tors. theta energy: -92.204 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1292.279672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.279672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.079672 (E_RNA) where: Base-Base interactions energy: -796.269 where: short stacking energy: -346.869 Base-Backbone interact. energy: 0.587 local terms energy: -381.397692 where: bonds (distance) C4'-P energy: -78.278 bonds (distance) P-C4' energy: -60.618 flat angles C4'-P-C4' energy: -80.696 flat angles P-C4'-P energy: -57.044 tors. eta vs tors. theta energy: -104.761 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1147.987399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.987399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.587399 (E_RNA) where: Base-Base interactions energy: -705.546 where: short stacking energy: -302.862 Base-Backbone interact. energy: -0.409 local terms energy: -328.632821 where: bonds (distance) C4'-P energy: -62.831 bonds (distance) P-C4' energy: -57.368 flat angles C4'-P-C4' energy: -76.392 flat angles P-C4'-P energy: -48.609 tors. eta vs tors. theta energy: -83.432 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1066.652210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.652210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.052210 (E_RNA) where: Base-Base interactions energy: -603.040 where: short stacking energy: -279.580 Base-Backbone interact. energy: -2.160 local terms energy: -322.852173 where: bonds (distance) C4'-P energy: -67.287 bonds (distance) P-C4' energy: -61.719 flat angles C4'-P-C4' energy: -71.867 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -82.467 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1101.175054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.175054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.975054 (E_RNA) where: Base-Base interactions energy: -620.310 where: short stacking energy: -263.359 Base-Backbone interact. energy: -2.338 local terms energy: -309.326853 where: bonds (distance) C4'-P energy: -57.751 bonds (distance) P-C4' energy: -63.877 flat angles C4'-P-C4' energy: -71.419 flat angles P-C4'-P energy: -46.353 tors. eta vs tors. theta energy: -69.927 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -999.327695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.327695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.527695 (E_RNA) where: Base-Base interactions energy: -558.341 where: short stacking energy: -237.670 Base-Backbone interact. energy: 2.245 local terms energy: -306.431410 where: bonds (distance) C4'-P energy: -63.626 bonds (distance) P-C4' energy: -62.317 flat angles C4'-P-C4' energy: -70.361 flat angles P-C4'-P energy: -45.547 tors. eta vs tors. theta energy: -64.580 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -906.579877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.579877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.379877 (E_RNA) where: Base-Base interactions energy: -501.338 where: short stacking energy: -208.929 Base-Backbone interact. energy: -0.591 local terms energy: -262.451156 where: bonds (distance) C4'-P energy: -55.036 bonds (distance) P-C4' energy: -61.034 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -38.826 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -837.924523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.924523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.724523 (E_RNA) where: Base-Base interactions energy: -454.224 where: short stacking energy: -203.879 Base-Backbone interact. energy: -0.522 local terms energy: -240.978059 where: bonds (distance) C4'-P energy: -55.513 bonds (distance) P-C4' energy: -54.640 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -45.426 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -728.812085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.812085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.612085 (E_RNA) where: Base-Base interactions energy: -380.415 where: short stacking energy: -161.327 Base-Backbone interact. energy: 1.224 local terms energy: -234.420150 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -64.680 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1359.680245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.680245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.080245 (E_RNA) where: Base-Base interactions energy: -821.455 where: short stacking energy: -341.537 Base-Backbone interact. energy: -0.972 local terms energy: -362.653655 where: bonds (distance) C4'-P energy: -68.040 bonds (distance) P-C4' energy: -70.505 flat angles C4'-P-C4' energy: -77.671 flat angles P-C4'-P energy: -51.999 tors. eta vs tors. theta energy: -94.438 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1286.483585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.483585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.883585 (E_RNA) where: Base-Base interactions energy: -797.914 where: short stacking energy: -332.685 Base-Backbone interact. energy: 1.172 local terms energy: -378.142399 where: bonds (distance) C4'-P energy: -71.483 bonds (distance) P-C4' energy: -73.585 flat angles C4'-P-C4' energy: -76.141 flat angles P-C4'-P energy: -53.435 tors. eta vs tors. theta energy: -103.498 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1282.468877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.468877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.068877 (E_RNA) where: Base-Base interactions energy: -807.536 where: short stacking energy: -319.870 Base-Backbone interact. energy: 1.794 local terms energy: -363.326775 where: bonds (distance) C4'-P energy: -70.724 bonds (distance) P-C4' energy: -61.866 flat angles C4'-P-C4' energy: -76.625 flat angles P-C4'-P energy: -58.949 tors. eta vs tors. theta energy: -95.162 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1165.128665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.128665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.128665 (E_RNA) where: Base-Base interactions energy: -733.735 where: short stacking energy: -309.026 Base-Backbone interact. energy: -1.122 local terms energy: -322.272351 where: bonds (distance) C4'-P energy: -66.597 bonds (distance) P-C4' energy: -54.665 flat angles C4'-P-C4' energy: -75.999 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -89.159 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1059.998223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.998223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.798223 (E_RNA) where: Base-Base interactions energy: -609.667 where: short stacking energy: -287.638 Base-Backbone interact. energy: -0.939 local terms energy: -307.192519 where: bonds (distance) C4'-P energy: -58.470 bonds (distance) P-C4' energy: -66.835 flat angles C4'-P-C4' energy: -57.551 flat angles P-C4'-P energy: -46.196 tors. eta vs tors. theta energy: -78.142 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1090.959842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.959842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.959842 (E_RNA) where: Base-Base interactions energy: -616.193 where: short stacking energy: -264.334 Base-Backbone interact. energy: 0.632 local terms energy: -304.399180 where: bonds (distance) C4'-P energy: -63.162 bonds (distance) P-C4' energy: -70.286 flat angles C4'-P-C4' energy: -64.545 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -67.772 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -964.228436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.228436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.228436 (E_RNA) where: Base-Base interactions energy: -556.033 where: short stacking energy: -237.008 Base-Backbone interact. energy: 0.933 local terms energy: -265.128709 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -63.428 flat angles C4'-P-C4' energy: -60.126 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -55.603 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -902.963858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.963858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.563858 (E_RNA) where: Base-Base interactions energy: -503.357 where: short stacking energy: -228.845 Base-Backbone interact. energy: -0.716 local terms energy: -267.490869 where: bonds (distance) C4'-P energy: -61.312 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -57.601 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -58.538 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -866.174509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.174509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.374509 (E_RNA) where: Base-Base interactions energy: -481.447 where: short stacking energy: -190.863 Base-Backbone interact. energy: 3.919 local terms energy: -251.846455 where: bonds (distance) C4'-P energy: -61.588 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -58.821 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -710.478592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.478592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.078592 (E_RNA) where: Base-Base interactions energy: -376.824 where: short stacking energy: -150.556 Base-Backbone interact. energy: -0.093 local terms energy: -220.160770 where: bonds (distance) C4'-P energy: -56.615 bonds (distance) P-C4' energy: -60.915 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1352.727686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.727686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.727686 (E_RNA) where: Base-Base interactions energy: -811.497 where: short stacking energy: -342.929 Base-Backbone interact. energy: -1.359 local terms energy: -368.870869 where: bonds (distance) C4'-P energy: -72.154 bonds (distance) P-C4' energy: -71.372 flat angles C4'-P-C4' energy: -78.460 flat angles P-C4'-P energy: -54.562 tors. eta vs tors. theta energy: -92.322 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1287.492633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.492633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.092633 (E_RNA) where: Base-Base interactions energy: -816.072 where: short stacking energy: -348.566 Base-Backbone interact. energy: 0.522 local terms energy: -358.542798 where: bonds (distance) C4'-P energy: -61.183 bonds (distance) P-C4' energy: -65.476 flat angles C4'-P-C4' energy: -81.914 flat angles P-C4'-P energy: -46.560 tors. eta vs tors. theta energy: -103.409 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1281.907890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.907890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.507890 (E_RNA) where: Base-Base interactions energy: -814.943 where: short stacking energy: -351.420 Base-Backbone interact. energy: -1.398 local terms energy: -352.166998 where: bonds (distance) C4'-P energy: -63.530 bonds (distance) P-C4' energy: -59.019 flat angles C4'-P-C4' energy: -69.701 flat angles P-C4'-P energy: -53.907 tors. eta vs tors. theta energy: -106.010 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1143.531639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.531639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.131639 (E_RNA) where: Base-Base interactions energy: -717.454 where: short stacking energy: -325.090 Base-Backbone interact. energy: 2.100 local terms energy: -314.778066 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -60.169 flat angles C4'-P-C4' energy: -69.487 flat angles P-C4'-P energy: -45.597 tors. eta vs tors. theta energy: -85.383 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1163.697842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.697842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.297842 (E_RNA) where: Base-Base interactions energy: -663.364 where: short stacking energy: -289.564 Base-Backbone interact. energy: -1.197 local terms energy: -322.736559 where: bonds (distance) C4'-P energy: -62.248 bonds (distance) P-C4' energy: -61.163 flat angles C4'-P-C4' energy: -66.856 flat angles P-C4'-P energy: -48.956 tors. eta vs tors. theta energy: -83.513 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1019.655564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.655564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.255564 (E_RNA) where: Base-Base interactions energy: -572.356 where: short stacking energy: -254.238 Base-Backbone interact. energy: 2.376 local terms energy: -309.275443 where: bonds (distance) C4'-P energy: -66.544 bonds (distance) P-C4' energy: -69.020 flat angles C4'-P-C4' energy: -60.870 flat angles P-C4'-P energy: -41.877 tors. eta vs tors. theta energy: -70.963 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -937.982105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.982105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.982105 (E_RNA) where: Base-Base interactions energy: -540.391 where: short stacking energy: -240.118 Base-Backbone interact. energy: -0.713 local terms energy: -261.877795 where: bonds (distance) C4'-P energy: -52.906 bonds (distance) P-C4' energy: -55.752 flat angles C4'-P-C4' energy: -57.505 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -60.104 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -956.169251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.169251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.169251 (E_RNA) where: Base-Base interactions energy: -515.062 where: short stacking energy: -229.244 Base-Backbone interact. energy: -1.697 local terms energy: -295.409783 where: bonds (distance) C4'-P energy: -62.729 bonds (distance) P-C4' energy: -59.679 flat angles C4'-P-C4' energy: -64.243 flat angles P-C4'-P energy: -50.242 tors. eta vs tors. theta energy: -58.516 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -874.470543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.470543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.270543 (E_RNA) where: Base-Base interactions energy: -462.407 where: short stacking energy: -210.850 Base-Backbone interact. energy: 0.405 local terms energy: -270.267734 where: bonds (distance) C4'-P energy: -69.585 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -65.504 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -736.465385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.465385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.265385 (E_RNA) where: Base-Base interactions energy: -403.971 where: short stacking energy: -168.366 Base-Backbone interact. energy: -1.832 local terms energy: -224.461684 where: bonds (distance) C4'-P energy: -51.730 bonds (distance) P-C4' energy: -55.327 flat angles C4'-P-C4' energy: -55.567 flat angles P-C4'-P energy: -41.720 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1371.898441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.898441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.698441 (E_RNA) where: Base-Base interactions energy: -835.266 where: short stacking energy: -340.074 Base-Backbone interact. energy: -0.771 local terms energy: -357.661692 where: bonds (distance) C4'-P energy: -66.804 bonds (distance) P-C4' energy: -75.371 flat angles C4'-P-C4' energy: -74.632 flat angles P-C4'-P energy: -47.614 tors. eta vs tors. theta energy: -93.241 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1294.807869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.807869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.607869 (E_RNA) where: Base-Base interactions energy: -819.434 where: short stacking energy: -350.213 Base-Backbone interact. energy: -1.864 local terms energy: -358.309106 where: bonds (distance) C4'-P energy: -73.430 bonds (distance) P-C4' energy: -65.587 flat angles C4'-P-C4' energy: -70.669 flat angles P-C4'-P energy: -49.832 tors. eta vs tors. theta energy: -98.791 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1262.335174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.335174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.535174 (E_RNA) where: Base-Base interactions energy: -793.533 where: short stacking energy: -333.402 Base-Backbone interact. energy: 1.162 local terms energy: -360.164116 where: bonds (distance) C4'-P energy: -63.013 bonds (distance) P-C4' energy: -74.064 flat angles C4'-P-C4' energy: -77.583 flat angles P-C4'-P energy: -51.901 tors. eta vs tors. theta energy: -93.603 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1170.180851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.180851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.380851 (E_RNA) where: Base-Base interactions energy: -695.513 where: short stacking energy: -284.790 Base-Backbone interact. energy: 0.406 local terms energy: -302.273587 where: bonds (distance) C4'-P energy: -63.526 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -67.398 flat angles P-C4'-P energy: -52.638 tors. eta vs tors. theta energy: -74.456 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1168.265922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.265922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.865922 (E_RNA) where: Base-Base interactions energy: -712.599 where: short stacking energy: -303.928 Base-Backbone interact. energy: 3.260 local terms energy: -345.527470 where: bonds (distance) C4'-P energy: -62.795 bonds (distance) P-C4' energy: -62.031 flat angles C4'-P-C4' energy: -76.215 flat angles P-C4'-P energy: -56.976 tors. eta vs tors. theta energy: -87.509 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1053.483319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.483319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.083319 (E_RNA) where: Base-Base interactions energy: -608.637 where: short stacking energy: -272.828 Base-Backbone interact. energy: -2.150 local terms energy: -302.295776 where: bonds (distance) C4'-P energy: -65.940 bonds (distance) P-C4' energy: -61.851 flat angles C4'-P-C4' energy: -66.125 flat angles P-C4'-P energy: -44.869 tors. eta vs tors. theta energy: -63.510 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -968.010513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.010513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.010513 (E_RNA) where: Base-Base interactions energy: -536.721 where: short stacking energy: -238.494 Base-Backbone interact. energy: -1.703 local terms energy: -285.587303 where: bonds (distance) C4'-P energy: -60.889 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -66.620 flat angles P-C4'-P energy: -41.037 tors. eta vs tors. theta energy: -67.152 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -937.842649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.842649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.042649 (E_RNA) where: Base-Base interactions energy: -527.019 where: short stacking energy: -234.914 Base-Backbone interact. energy: -0.964 local terms energy: -273.059879 where: bonds (distance) C4'-P energy: -60.727 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -57.495 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -67.210 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -869.009620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.009620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.409620 (E_RNA) where: Base-Base interactions energy: -484.343 where: short stacking energy: -211.906 Base-Backbone interact. energy: -0.226 local terms energy: -245.840275 where: bonds (distance) C4'-P energy: -58.487 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -729.973160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.973160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.573160 (E_RNA) where: Base-Base interactions energy: -391.157 where: short stacking energy: -171.223 Base-Backbone interact. energy: 0.811 local terms energy: -226.227157 where: bonds (distance) C4'-P energy: -53.970 bonds (distance) P-C4' energy: -56.234 flat angles C4'-P-C4' energy: -65.124 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -25.791 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1356.358083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.358083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.758083 (E_RNA) where: Base-Base interactions energy: -824.241 where: short stacking energy: -336.648 Base-Backbone interact. energy: 2.128 local terms energy: -359.645380 where: bonds (distance) C4'-P energy: -64.741 bonds (distance) P-C4' energy: -75.571 flat angles C4'-P-C4' energy: -73.334 flat angles P-C4'-P energy: -46.277 tors. eta vs tors. theta energy: -99.722 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -1293.199650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.199650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.599650 (E_RNA) where: Base-Base interactions energy: -822.345 where: short stacking energy: -343.128 Base-Backbone interact. energy: -1.757 local terms energy: -357.498182 where: bonds (distance) C4'-P energy: -66.993 bonds (distance) P-C4' energy: -58.799 flat angles C4'-P-C4' energy: -78.488 flat angles P-C4'-P energy: -55.772 tors. eta vs tors. theta energy: -97.447 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1297.533020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.533020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.933020 (E_RNA) where: Base-Base interactions energy: -832.600 where: short stacking energy: -321.352 Base-Backbone interact. energy: -0.107 local terms energy: -353.226594 where: bonds (distance) C4'-P energy: -58.576 bonds (distance) P-C4' energy: -72.561 flat angles C4'-P-C4' energy: -71.139 flat angles P-C4'-P energy: -48.554 tors. eta vs tors. theta energy: -102.397 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1190.787544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.787544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.587544 (E_RNA) where: Base-Base interactions energy: -689.989 where: short stacking energy: -277.012 Base-Backbone interact. energy: 1.022 local terms energy: -323.620927 where: bonds (distance) C4'-P energy: -55.118 bonds (distance) P-C4' energy: -72.959 flat angles C4'-P-C4' energy: -76.890 flat angles P-C4'-P energy: -50.003 tors. eta vs tors. theta energy: -68.651 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1154.392641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.392641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.792641 (E_RNA) where: Base-Base interactions energy: -720.118 where: short stacking energy: -300.397 Base-Backbone interact. energy: 3.163 local terms energy: -325.837011 where: bonds (distance) C4'-P energy: -56.098 bonds (distance) P-C4' energy: -61.579 flat angles C4'-P-C4' energy: -73.695 flat angles P-C4'-P energy: -48.971 tors. eta vs tors. theta energy: -85.494 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1052.947430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.947430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.347430 (E_RNA) where: Base-Base interactions energy: -618.108 where: short stacking energy: -267.728 Base-Backbone interact. energy: 0.324 local terms energy: -296.563847 where: bonds (distance) C4'-P energy: -65.907 bonds (distance) P-C4' energy: -63.329 flat angles C4'-P-C4' energy: -60.487 flat angles P-C4'-P energy: -39.589 tors. eta vs tors. theta energy: -67.252 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -934.788595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.788595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.388595 (E_RNA) where: Base-Base interactions energy: -516.508 where: short stacking energy: -221.529 Base-Backbone interact. energy: -0.769 local terms energy: -277.111451 where: bonds (distance) C4'-P energy: -63.956 bonds (distance) P-C4' energy: -60.940 flat angles C4'-P-C4' energy: -58.387 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -54.090 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -924.203667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.203667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.203667 (E_RNA) where: Base-Base interactions energy: -504.800 where: short stacking energy: -225.720 Base-Backbone interact. energy: -0.566 local terms energy: -274.838100 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -55.750 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -55.303 tors. eta vs tors. theta energy: -56.837 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -848.120158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.120158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.520158 (E_RNA) where: Base-Base interactions energy: -453.557 where: short stacking energy: -195.068 Base-Backbone interact. energy: 1.059 local terms energy: -257.021671 where: bonds (distance) C4'-P energy: -69.331 bonds (distance) P-C4' energy: -58.717 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -31.504 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -760.460834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.460834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.060834 (E_RNA) where: Base-Base interactions energy: -415.653 where: short stacking energy: -189.979 Base-Backbone interact. energy: -3.436 local terms energy: -227.971724 where: bonds (distance) C4'-P energy: -50.637 bonds (distance) P-C4' energy: -59.313 flat angles C4'-P-C4' energy: -53.564 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1337.609412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.609412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.809412 (E_RNA) where: Base-Base interactions energy: -783.115 where: short stacking energy: -333.814 Base-Backbone interact. energy: -1.412 local terms energy: -380.283047 where: bonds (distance) C4'-P energy: -69.065 bonds (distance) P-C4' energy: -71.416 flat angles C4'-P-C4' energy: -83.390 flat angles P-C4'-P energy: -61.372 tors. eta vs tors. theta energy: -95.040 Dist. restrs. and SS energy: -172.800 (S_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: 0.950000 Total energy: -1301.269787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.269787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.069787 (E_RNA) where: Base-Base interactions energy: -828.771 where: short stacking energy: -339.252 Base-Backbone interact. energy: 2.253 local terms energy: -359.551370 where: bonds (distance) C4'-P energy: -55.003 bonds (distance) P-C4' energy: -69.945 flat angles C4'-P-C4' energy: -86.028 flat angles P-C4'-P energy: -51.892 tors. eta vs tors. theta energy: -96.683 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1278.927807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.927807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.927807 (E_RNA) where: Base-Base interactions energy: -816.895 where: short stacking energy: -326.898 Base-Backbone interact. energy: -2.944 local terms energy: -351.088565 where: bonds (distance) C4'-P energy: -70.452 bonds (distance) P-C4' energy: -67.265 flat angles C4'-P-C4' energy: -68.288 flat angles P-C4'-P energy: -49.795 tors. eta vs tors. theta energy: -95.289 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1184.636099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.636099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.836099 (E_RNA) where: Base-Base interactions energy: -731.948 where: short stacking energy: -305.508 Base-Backbone interact. energy: 1.302 local terms energy: -344.190231 where: bonds (distance) C4'-P energy: -66.512 bonds (distance) P-C4' energy: -63.173 flat angles C4'-P-C4' energy: -74.983 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -97.956 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1192.443787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.443787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.843787 (E_RNA) where: Base-Base interactions energy: -714.552 where: short stacking energy: -311.234 Base-Backbone interact. energy: -3.189 local terms energy: -300.103438 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -55.652 flat angles C4'-P-C4' energy: -72.165 flat angles P-C4'-P energy: -45.493 tors. eta vs tors. theta energy: -81.186 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1048.866911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.866911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.666911 (E_RNA) where: Base-Base interactions energy: -595.748 where: short stacking energy: -252.583 Base-Backbone interact. energy: -0.629 local terms energy: -310.290122 where: bonds (distance) C4'-P energy: -58.149 bonds (distance) P-C4' energy: -68.663 flat angles C4'-P-C4' energy: -62.580 flat angles P-C4'-P energy: -51.150 tors. eta vs tors. theta energy: -69.748 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -938.785566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.785566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.785566 (E_RNA) where: Base-Base interactions energy: -534.055 where: short stacking energy: -252.535 Base-Backbone interact. energy: 3.351 local terms energy: -273.081330 where: bonds (distance) C4'-P energy: -54.018 bonds (distance) P-C4' energy: -69.333 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -63.415 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: 1.250000 Total energy: -916.665721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.665721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.465721 (E_RNA) where: Base-Base interactions energy: -521.935 where: short stacking energy: -230.719 Base-Backbone interact. energy: -0.262 local terms energy: -261.268525 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -57.317 flat angles C4'-P-C4' energy: -60.671 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -58.046 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -917.173102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.173102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.573102 (E_RNA) where: Base-Base interactions energy: -503.530 where: short stacking energy: -219.661 Base-Backbone interact. energy: 1.908 local terms energy: -276.950813 where: bonds (distance) C4'-P energy: -51.090 bonds (distance) P-C4' energy: -70.933 flat angles C4'-P-C4' energy: -64.588 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -725.035407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.035407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.235407 (E_RNA) where: Base-Base interactions energy: -375.606 where: short stacking energy: -163.566 Base-Backbone interact. energy: 1.056 local terms energy: -240.685419 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -62.000 flat angles C4'-P-C4' energy: -70.121 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1352.452794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.452794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.252794 (E_RNA) where: Base-Base interactions energy: -843.027 where: short stacking energy: -350.913 Base-Backbone interact. energy: -0.280 local terms energy: -393.945281 where: bonds (distance) C4'-P energy: -67.288 bonds (distance) P-C4' energy: -78.985 flat angles C4'-P-C4' energy: -78.431 flat angles P-C4'-P energy: -58.187 tors. eta vs tors. theta energy: -111.053 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1291.330528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.330528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.930528 (E_RNA) where: Base-Base interactions energy: -761.735 where: short stacking energy: -311.207 Base-Backbone interact. energy: 0.700 local terms energy: -353.895894 where: bonds (distance) C4'-P energy: -76.889 bonds (distance) P-C4' energy: -63.254 flat angles C4'-P-C4' energy: -78.289 flat angles P-C4'-P energy: -54.867 tors. eta vs tors. theta energy: -80.597 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1269.186831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.186831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.586831 (E_RNA) where: Base-Base interactions energy: -800.536 where: short stacking energy: -337.441 Base-Backbone interact. energy: -0.107 local terms energy: -356.943890 where: bonds (distance) C4'-P energy: -69.884 bonds (distance) P-C4' energy: -67.867 flat angles C4'-P-C4' energy: -72.704 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -103.471 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1168.549230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.549230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.349230 (E_RNA) where: Base-Base interactions energy: -734.502 where: short stacking energy: -287.080 Base-Backbone interact. energy: 0.182 local terms energy: -319.029122 where: bonds (distance) C4'-P energy: -68.214 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -73.395 flat angles P-C4'-P energy: -46.396 tors. eta vs tors. theta energy: -77.449 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1195.746131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.746131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.746131 (E_RNA) where: Base-Base interactions energy: -684.542 where: short stacking energy: -305.325 Base-Backbone interact. energy: -2.584 local terms energy: -328.620217 where: bonds (distance) C4'-P energy: -62.623 bonds (distance) P-C4' energy: -66.173 flat angles C4'-P-C4' energy: -71.365 flat angles P-C4'-P energy: -50.631 tors. eta vs tors. theta energy: -77.828 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1034.857460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.857460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.857460 (E_RNA) where: Base-Base interactions energy: -609.324 where: short stacking energy: -260.854 Base-Backbone interact. energy: -2.425 local terms energy: -288.108321 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -67.451 flat angles C4'-P-C4' energy: -62.283 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -73.652 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -965.291206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.291206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.491206 (E_RNA) where: Base-Base interactions energy: -546.305 where: short stacking energy: -251.494 Base-Backbone interact. energy: -1.436 local terms energy: -280.749909 where: bonds (distance) C4'-P energy: -63.085 bonds (distance) P-C4' energy: -53.036 flat angles C4'-P-C4' energy: -64.755 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -61.561 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -910.096715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.096715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.896715 (E_RNA) where: Base-Base interactions energy: -500.103 where: short stacking energy: -227.177 Base-Backbone interact. energy: -0.557 local terms energy: -267.236380 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -54.610 flat angles C4'-P-C4' energy: -57.856 flat angles P-C4'-P energy: -52.407 tors. eta vs tors. theta energy: -53.392 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -875.733478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.733478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.533478 (E_RNA) where: Base-Base interactions energy: -466.896 where: short stacking energy: -193.358 Base-Backbone interact. energy: 0.111 local terms energy: -266.747906 where: bonds (distance) C4'-P energy: -58.587 bonds (distance) P-C4' energy: -62.762 flat angles C4'-P-C4' energy: -66.282 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -735.686497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.686497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.286497 (E_RNA) where: Base-Base interactions energy: -365.897 where: short stacking energy: -171.976 Base-Backbone interact. energy: -0.489 local terms energy: -255.900924 where: bonds (distance) C4'-P energy: -57.244 bonds (distance) P-C4' energy: -63.952 flat angles C4'-P-C4' energy: -58.402 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1328.078764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.078764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.478764 (E_RNA) where: Base-Base interactions energy: -849.676 where: short stacking energy: -358.644 Base-Backbone interact. energy: 0.739 local terms energy: -367.542485 where: bonds (distance) C4'-P energy: -68.848 bonds (distance) P-C4' energy: -67.980 flat angles C4'-P-C4' energy: -76.301 flat angles P-C4'-P energy: -50.278 tors. eta vs tors. theta energy: -104.135 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1288.921496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.921496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.321496 (E_RNA) where: Base-Base interactions energy: -824.970 where: short stacking energy: -350.744 Base-Backbone interact. energy: 3.630 local terms energy: -355.981551 where: bonds (distance) C4'-P energy: -57.133 bonds (distance) P-C4' energy: -74.037 flat angles C4'-P-C4' energy: -68.685 flat angles P-C4'-P energy: -48.156 tors. eta vs tors. theta energy: -107.971 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1269.829373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.829373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.429373 (E_RNA) where: Base-Base interactions energy: -751.926 where: short stacking energy: -306.826 Base-Backbone interact. energy: -1.661 local terms energy: -339.842579 where: bonds (distance) C4'-P energy: -59.119 bonds (distance) P-C4' energy: -76.212 flat angles C4'-P-C4' energy: -66.664 flat angles P-C4'-P energy: -44.962 tors. eta vs tors. theta energy: -92.887 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1190.004180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.004180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.604180 (E_RNA) where: Base-Base interactions energy: -732.810 where: short stacking energy: -312.113 Base-Backbone interact. energy: -1.872 local terms energy: -341.922468 where: bonds (distance) C4'-P energy: -63.882 bonds (distance) P-C4' energy: -69.914 flat angles C4'-P-C4' energy: -70.036 flat angles P-C4'-P energy: -47.857 tors. eta vs tors. theta energy: -90.235 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1169.634079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.634079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.634079 (E_RNA) where: Base-Base interactions energy: -678.864 where: short stacking energy: -285.675 Base-Backbone interact. energy: -1.798 local terms energy: -308.971756 where: bonds (distance) C4'-P energy: -58.441 bonds (distance) P-C4' energy: -61.201 flat angles C4'-P-C4' energy: -68.379 flat angles P-C4'-P energy: -45.736 tors. eta vs tors. theta energy: -75.214 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1045.061479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.061479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.061479 (E_RNA) where: Base-Base interactions energy: -604.838 where: short stacking energy: -246.937 Base-Backbone interact. energy: 3.814 local terms energy: -300.037698 where: bonds (distance) C4'-P energy: -73.110 bonds (distance) P-C4' energy: -69.338 flat angles C4'-P-C4' energy: -57.146 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -62.975 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -974.833620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.833620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.433620 (E_RNA) where: Base-Base interactions energy: -554.870 where: short stacking energy: -247.516 Base-Backbone interact. energy: 0.162 local terms energy: -288.725303 where: bonds (distance) C4'-P energy: -52.313 bonds (distance) P-C4' energy: -58.136 flat angles C4'-P-C4' energy: -60.336 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -80.171 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -903.957460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.957460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.757460 (E_RNA) where: Base-Base interactions energy: -499.060 where: short stacking energy: -220.602 Base-Backbone interact. energy: -2.091 local terms energy: -269.606742 where: bonds (distance) C4'-P energy: -62.912 bonds (distance) P-C4' energy: -56.745 flat angles C4'-P-C4' energy: -58.714 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -53.852 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -847.809517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.809517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.809517 (E_RNA) where: Base-Base interactions energy: -471.642 where: short stacking energy: -194.615 Base-Backbone interact. energy: -1.141 local terms energy: -240.026228 where: bonds (distance) C4'-P energy: -53.971 bonds (distance) P-C4' energy: -68.215 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -757.094827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.094827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.694827 (E_RNA) where: Base-Base interactions energy: -395.148 where: short stacking energy: -179.960 Base-Backbone interact. energy: 3.779 local terms energy: -252.326392 where: bonds (distance) C4'-P energy: -52.144 bonds (distance) P-C4' energy: -63.099 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -44.032 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1309.852495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.852495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.252495 (E_RNA) where: Base-Base interactions energy: -819.258 where: short stacking energy: -346.941 Base-Backbone interact. energy: -0.214 local terms energy: -378.780188 where: bonds (distance) C4'-P energy: -77.551 bonds (distance) P-C4' energy: -65.940 flat angles C4'-P-C4' energy: -82.024 flat angles P-C4'-P energy: -49.169 tors. eta vs tors. theta energy: -104.097 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1295.378748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.378748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.978748 (E_RNA) where: Base-Base interactions energy: -816.469 where: short stacking energy: -332.562 Base-Backbone interact. energy: 0.013 local terms energy: -365.523407 where: bonds (distance) C4'-P energy: -74.832 bonds (distance) P-C4' energy: -69.981 flat angles C4'-P-C4' energy: -74.820 flat angles P-C4'-P energy: -47.866 tors. eta vs tors. theta energy: -98.025 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1266.050924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.050924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.650924 (E_RNA) where: Base-Base interactions energy: -768.573 where: short stacking energy: -318.209 Base-Backbone interact. energy: 0.390 local terms energy: -321.468016 where: bonds (distance) C4'-P energy: -66.058 bonds (distance) P-C4' energy: -69.641 flat angles C4'-P-C4' energy: -65.321 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -85.740 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1211.790893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.790893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.590893 (E_RNA) where: Base-Base interactions energy: -759.580 where: short stacking energy: -320.945 Base-Backbone interact. energy: -1.561 local terms energy: -335.450001 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -70.042 flat angles C4'-P-C4' energy: -67.612 flat angles P-C4'-P energy: -44.692 tors. eta vs tors. theta energy: -101.551 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1136.917204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.917204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.717204 (E_RNA) where: Base-Base interactions energy: -660.885 where: short stacking energy: -297.901 Base-Backbone interact. energy: -2.135 local terms energy: -295.697463 where: bonds (distance) C4'-P energy: -68.006 bonds (distance) P-C4' energy: -53.516 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -80.441 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1066.239377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.239377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.839377 (E_RNA) where: Base-Base interactions energy: -611.187 where: short stacking energy: -235.332 Base-Backbone interact. energy: 0.872 local terms energy: -315.525231 where: bonds (distance) C4'-P energy: -51.903 bonds (distance) P-C4' energy: -78.338 flat angles C4'-P-C4' energy: -72.773 flat angles P-C4'-P energy: -44.489 tors. eta vs tors. theta energy: -68.022 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -945.384505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.384505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.584505 (E_RNA) where: Base-Base interactions energy: -511.350 where: short stacking energy: -220.248 Base-Backbone interact. energy: -2.402 local terms energy: -294.832477 where: bonds (distance) C4'-P energy: -59.295 bonds (distance) P-C4' energy: -67.506 flat angles C4'-P-C4' energy: -70.782 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -60.033 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -886.622784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.622784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.622784 (E_RNA) where: Base-Base interactions energy: -472.363 where: short stacking energy: -209.302 Base-Backbone interact. energy: 2.483 local terms energy: -281.743215 where: bonds (distance) C4'-P energy: -56.265 bonds (distance) P-C4' energy: -63.590 flat angles C4'-P-C4' energy: -63.316 flat angles P-C4'-P energy: -46.526 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -764.324508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.324508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.524508 (E_RNA) where: Base-Base interactions energy: -418.238 where: short stacking energy: -197.928 Base-Backbone interact. energy: -0.522 local terms energy: -235.764631 where: bonds (distance) C4'-P energy: -58.561 bonds (distance) P-C4' energy: -62.316 flat angles C4'-P-C4' energy: -58.291 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -800.220446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.220446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.820446 (E_RNA) where: Base-Base interactions energy: -446.347 where: short stacking energy: -180.679 Base-Backbone interact. energy: 1.905 local terms energy: -215.379148 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -51.836 flat angles C4'-P-C4' energy: -57.123 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -24.825 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1301.386857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.386857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.786857 (E_RNA) where: Base-Base interactions energy: -806.127 where: short stacking energy: -347.464 Base-Backbone interact. energy: 0.529 local terms energy: -384.188490 where: bonds (distance) C4'-P energy: -74.764 bonds (distance) P-C4' energy: -63.415 flat angles C4'-P-C4' energy: -79.590 flat angles P-C4'-P energy: -58.786 tors. eta vs tors. theta energy: -107.633 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1295.538423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.538423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.538423 (E_RNA) where: Base-Base interactions energy: -760.476 where: short stacking energy: -321.827 Base-Backbone interact. energy: 2.816 local terms energy: -357.878263 where: bonds (distance) C4'-P energy: -69.934 bonds (distance) P-C4' energy: -73.064 flat angles C4'-P-C4' energy: -72.163 flat angles P-C4'-P energy: -54.429 tors. eta vs tors. theta energy: -88.288 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1289.021504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.021504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.421504 (E_RNA) where: Base-Base interactions energy: -809.168 where: short stacking energy: -319.781 Base-Backbone interact. energy: -1.264 local terms energy: -366.989931 where: bonds (distance) C4'-P energy: -63.021 bonds (distance) P-C4' energy: -71.021 flat angles C4'-P-C4' energy: -75.109 flat angles P-C4'-P energy: -56.720 tors. eta vs tors. theta energy: -101.120 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1191.111201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.111201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.311201 (E_RNA) where: Base-Base interactions energy: -744.834 where: short stacking energy: -316.763 Base-Backbone interact. energy: 0.128 local terms energy: -336.605905 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -55.018 flat angles C4'-P-C4' energy: -81.142 flat angles P-C4'-P energy: -56.841 tors. eta vs tors. theta energy: -93.471 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1171.571358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.571358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.971358 (E_RNA) where: Base-Base interactions energy: -701.531 where: short stacking energy: -283.881 Base-Backbone interact. energy: 2.436 local terms energy: -297.876085 where: bonds (distance) C4'-P energy: -69.623 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -63.869 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -75.424 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1007.386124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.386124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.586124 (E_RNA) where: Base-Base interactions energy: -584.106 where: short stacking energy: -247.422 Base-Backbone interact. energy: -0.778 local terms energy: -285.701823 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -63.348 flat angles C4'-P-C4' energy: -59.580 flat angles P-C4'-P energy: -47.861 tors. eta vs tors. theta energy: -65.425 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -987.775980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.775980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.575980 (E_RNA) where: Base-Base interactions energy: -570.062 where: short stacking energy: -233.996 Base-Backbone interact. energy: -0.487 local terms energy: -275.027304 where: bonds (distance) C4'-P energy: -62.982 bonds (distance) P-C4' energy: -60.717 flat angles C4'-P-C4' energy: -61.783 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -53.177 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -996.160328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.160328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.760328 (E_RNA) where: Base-Base interactions energy: -557.312 where: short stacking energy: -246.731 Base-Backbone interact. energy: -1.629 local terms energy: -296.819861 where: bonds (distance) C4'-P energy: -63.942 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -65.632 flat angles P-C4'-P energy: -48.161 tors. eta vs tors. theta energy: -66.132 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -777.066379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.066379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.866379 (E_RNA) where: Base-Base interactions energy: -445.021 where: short stacking energy: -207.666 Base-Backbone interact. energy: 1.316 local terms energy: -218.161073 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -56.330 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -790.562966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.562966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.762966 (E_RNA) where: Base-Base interactions energy: -416.344 where: short stacking energy: -177.587 Base-Backbone interact. energy: -0.519 local terms energy: -236.900123 where: bonds (distance) C4'-P energy: -58.914 bonds (distance) P-C4' energy: -58.450 flat angles C4'-P-C4' energy: -54.405 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -30.643 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1319.631626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.631626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.431626 (E_RNA) where: Base-Base interactions energy: -835.731 where: short stacking energy: -352.439 Base-Backbone interact. energy: 1.014 local terms energy: -369.715251 where: bonds (distance) C4'-P energy: -76.511 bonds (distance) P-C4' energy: -71.104 flat angles C4'-P-C4' energy: -74.897 flat angles P-C4'-P energy: -45.278 tors. eta vs tors. theta energy: -101.926 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1312.162140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.162140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.762140 (E_RNA) where: Base-Base interactions energy: -784.986 where: short stacking energy: -311.656 Base-Backbone interact. energy: -0.504 local terms energy: -350.272747 where: bonds (distance) C4'-P energy: -68.597 bonds (distance) P-C4' energy: -61.847 flat angles C4'-P-C4' energy: -74.447 flat angles P-C4'-P energy: -58.538 tors. eta vs tors. theta energy: -86.843 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1274.870337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.870337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.470337 (E_RNA) where: Base-Base interactions energy: -795.153 where: short stacking energy: -307.693 Base-Backbone interact. energy: -1.973 local terms energy: -364.344503 where: bonds (distance) C4'-P energy: -70.948 bonds (distance) P-C4' energy: -69.436 flat angles C4'-P-C4' energy: -76.002 flat angles P-C4'-P energy: -48.965 tors. eta vs tors. theta energy: -98.993 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1186.936632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.936632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.336632 (E_RNA) where: Base-Base interactions energy: -749.144 where: short stacking energy: -309.224 Base-Backbone interact. energy: -0.307 local terms energy: -325.885799 where: bonds (distance) C4'-P energy: -63.177 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -70.918 flat angles P-C4'-P energy: -46.005 tors. eta vs tors. theta energy: -93.331 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1174.311935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.311935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.911935 (E_RNA) where: Base-Base interactions energy: -684.163 where: short stacking energy: -299.239 Base-Backbone interact. energy: -2.617 local terms energy: -311.132197 where: bonds (distance) C4'-P energy: -58.605 bonds (distance) P-C4' energy: -61.995 flat angles C4'-P-C4' energy: -69.711 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -81.793 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1012.299922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.299922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.899922 (E_RNA) where: Base-Base interactions energy: -594.055 where: short stacking energy: -237.340 Base-Backbone interact. energy: -0.507 local terms energy: -277.337287 where: bonds (distance) C4'-P energy: -56.467 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -61.224 flat angles P-C4'-P energy: -45.282 tors. eta vs tors. theta energy: -58.475 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -995.536362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.536362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.136362 (E_RNA) where: Base-Base interactions energy: -567.082 where: short stacking energy: -234.472 Base-Backbone interact. energy: 0.882 local terms energy: -288.936662 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -67.871 flat angles C4'-P-C4' energy: -67.885 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -65.975 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -946.407222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.407222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.607222 (E_RNA) where: Base-Base interactions energy: -534.114 where: short stacking energy: -232.969 Base-Backbone interact. energy: -0.112 local terms energy: -275.381437 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -64.817 flat angles C4'-P-C4' energy: -68.617 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -62.965 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -822.830153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.830153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.430153 (E_RNA) where: Base-Base interactions energy: -439.073 where: short stacking energy: -183.285 Base-Backbone interact. energy: -1.165 local terms energy: -242.192108 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -50.997 flat angles C4'-P-C4' energy: -61.091 flat angles P-C4'-P energy: -45.034 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -731.631576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.631576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.631576 (E_RNA) where: Base-Base interactions energy: -388.060 where: short stacking energy: -182.110 Base-Backbone interact. energy: -0.969 local terms energy: -234.602616 where: bonds (distance) C4'-P energy: -48.133 bonds (distance) P-C4' energy: -61.560 flat angles C4'-P-C4' energy: -60.441 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1319.726237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.726237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.526237 (E_RNA) where: Base-Base interactions energy: -824.782 where: short stacking energy: -346.033 Base-Backbone interact. energy: 0.425 local terms energy: -380.168939 where: bonds (distance) C4'-P energy: -72.333 bonds (distance) P-C4' energy: -72.967 flat angles C4'-P-C4' energy: -76.596 flat angles P-C4'-P energy: -54.468 tors. eta vs tors. theta energy: -103.805 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1282.859387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.859387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.459387 (E_RNA) where: Base-Base interactions energy: -822.235 where: short stacking energy: -334.914 Base-Backbone interact. energy: -1.391 local terms energy: -345.832969 where: bonds (distance) C4'-P energy: -62.277 bonds (distance) P-C4' energy: -60.458 flat angles C4'-P-C4' energy: -75.114 flat angles P-C4'-P energy: -50.584 tors. eta vs tors. theta energy: -97.399 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1290.621784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.621784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.021784 (E_RNA) where: Base-Base interactions energy: -770.988 where: short stacking energy: -300.946 Base-Backbone interact. energy: 0.183 local terms energy: -345.216319 where: bonds (distance) C4'-P energy: -67.213 bonds (distance) P-C4' energy: -72.969 flat angles C4'-P-C4' energy: -74.549 flat angles P-C4'-P energy: -49.625 tors. eta vs tors. theta energy: -80.860 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1194.246907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.246907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.046907 (E_RNA) where: Base-Base interactions energy: -728.088 where: short stacking energy: -301.932 Base-Backbone interact. energy: -1.658 local terms energy: -349.301593 where: bonds (distance) C4'-P energy: -68.639 bonds (distance) P-C4' energy: -66.114 flat angles C4'-P-C4' energy: -72.952 flat angles P-C4'-P energy: -46.951 tors. eta vs tors. theta energy: -94.644 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1189.049733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.049733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.449733 (E_RNA) where: Base-Base interactions energy: -695.037 where: short stacking energy: -311.299 Base-Backbone interact. energy: -1.493 local terms energy: -317.919406 where: bonds (distance) C4'-P energy: -54.892 bonds (distance) P-C4' energy: -56.462 flat angles C4'-P-C4' energy: -69.415 flat angles P-C4'-P energy: -48.381 tors. eta vs tors. theta energy: -88.769 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1013.667087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.667087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.267087 (E_RNA) where: Base-Base interactions energy: -567.857 where: short stacking energy: -251.005 Base-Backbone interact. energy: 0.015 local terms energy: -305.425236 where: bonds (distance) C4'-P energy: -64.668 bonds (distance) P-C4' energy: -62.942 flat angles C4'-P-C4' energy: -63.430 flat angles P-C4'-P energy: -45.996 tors. eta vs tors. theta energy: -68.390 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -938.900277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.900277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.700277 (E_RNA) where: Base-Base interactions energy: -517.690 where: short stacking energy: -258.366 Base-Backbone interact. energy: -1.208 local terms energy: -286.803194 where: bonds (distance) C4'-P energy: -60.462 bonds (distance) P-C4' energy: -59.996 flat angles C4'-P-C4' energy: -63.491 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -69.303 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -926.050083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.050083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.450083 (E_RNA) where: Base-Base interactions energy: -513.310 where: short stacking energy: -226.436 Base-Backbone interact. energy: 3.037 local terms energy: -277.177454 where: bonds (distance) C4'-P energy: -62.361 bonds (distance) P-C4' energy: -57.479 flat angles C4'-P-C4' energy: -67.841 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -57.243 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -857.592315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.592315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.992315 (E_RNA) where: Base-Base interactions energy: -471.414 where: short stacking energy: -190.515 Base-Backbone interact. energy: 0.072 local terms energy: -247.650520 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -63.058 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -44.386 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -716.815899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.815899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.615899 (E_RNA) where: Base-Base interactions energy: -377.396 where: short stacking energy: -178.630 Base-Backbone interact. energy: 0.720 local terms energy: -224.939585 where: bonds (distance) C4'-P energy: -53.015 bonds (distance) P-C4' energy: -59.510 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1342.123755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.123755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.723755 (E_RNA) where: Base-Base interactions energy: -846.084 where: short stacking energy: -345.120 Base-Backbone interact. energy: -0.581 local terms energy: -382.058951 where: bonds (distance) C4'-P energy: -68.859 bonds (distance) P-C4' energy: -79.060 flat angles C4'-P-C4' energy: -72.759 flat angles P-C4'-P energy: -60.165 tors. eta vs tors. theta energy: -101.216 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1276.523950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.523950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.123950 (E_RNA) where: Base-Base interactions energy: -812.756 where: short stacking energy: -332.952 Base-Backbone interact. energy: -1.077 local terms energy: -349.291061 where: bonds (distance) C4'-P energy: -64.134 bonds (distance) P-C4' energy: -60.710 flat angles C4'-P-C4' energy: -75.389 flat angles P-C4'-P energy: -48.409 tors. eta vs tors. theta energy: -100.649 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1306.291008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.291008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.091008 (E_RNA) where: Base-Base interactions energy: -781.894 where: short stacking energy: -299.311 Base-Backbone interact. energy: -2.316 local terms energy: -343.881016 where: bonds (distance) C4'-P energy: -63.185 bonds (distance) P-C4' energy: -74.949 flat angles C4'-P-C4' energy: -68.713 flat angles P-C4'-P energy: -47.864 tors. eta vs tors. theta energy: -89.170 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1178.043250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.043250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.643250 (E_RNA) where: Base-Base interactions energy: -728.622 where: short stacking energy: -303.343 Base-Backbone interact. energy: -2.163 local terms energy: -333.858063 where: bonds (distance) C4'-P energy: -63.059 bonds (distance) P-C4' energy: -64.507 flat angles C4'-P-C4' energy: -67.639 flat angles P-C4'-P energy: -51.004 tors. eta vs tors. theta energy: -87.648 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1200.169972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.169972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.969972 (E_RNA) where: Base-Base interactions energy: -694.891 where: short stacking energy: -304.115 Base-Backbone interact. energy: -1.111 local terms energy: -325.968615 where: bonds (distance) C4'-P energy: -66.102 bonds (distance) P-C4' energy: -57.854 flat angles C4'-P-C4' energy: -75.088 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -88.440 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1005.424482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.424482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.224482 (E_RNA) where: Base-Base interactions energy: -576.178 where: short stacking energy: -238.814 Base-Backbone interact. energy: -2.755 local terms energy: -284.291284 where: bonds (distance) C4'-P energy: -61.446 bonds (distance) P-C4' energy: -55.083 flat angles C4'-P-C4' energy: -68.762 flat angles P-C4'-P energy: -40.082 tors. eta vs tors. theta energy: -58.918 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -935.667991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.667991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.067991 (E_RNA) where: Base-Base interactions energy: -514.693 where: short stacking energy: -221.028 Base-Backbone interact. energy: -0.094 local terms energy: -282.281061 where: bonds (distance) C4'-P energy: -67.339 bonds (distance) P-C4' energy: -62.950 flat angles C4'-P-C4' energy: -70.083 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -935.042408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.042408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.642408 (E_RNA) where: Base-Base interactions energy: -513.175 where: short stacking energy: -223.764 Base-Backbone interact. energy: -0.564 local terms energy: -280.902944 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -64.090 flat angles P-C4'-P energy: -45.278 tors. eta vs tors. theta energy: -56.572 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -901.142748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.142748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.542748 (E_RNA) where: Base-Base interactions energy: -496.320 where: short stacking energy: -225.592 Base-Backbone interact. energy: -1.735 local terms energy: -264.487731 where: bonds (distance) C4'-P energy: -62.903 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -55.833 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -56.538 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -706.240975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.240975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.840975 (E_RNA) where: Base-Base interactions energy: -377.199 where: short stacking energy: -150.294 Base-Backbone interact. energy: -1.626 local terms energy: -214.015733 where: bonds (distance) C4'-P energy: -57.612 bonds (distance) P-C4' energy: -52.142 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -25.567 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1342.598991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.598991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.198991 (E_RNA) where: Base-Base interactions energy: -838.823 where: short stacking energy: -343.106 Base-Backbone interact. energy: 0.480 local terms energy: -390.855769 where: bonds (distance) C4'-P energy: -83.198 bonds (distance) P-C4' energy: -69.317 flat angles C4'-P-C4' energy: -72.569 flat angles P-C4'-P energy: -56.661 tors. eta vs tors. theta energy: -109.111 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1315.779111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.779111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.379111 (E_RNA) where: Base-Base interactions energy: -782.367 where: short stacking energy: -325.831 Base-Backbone interact. energy: -2.978 local terms energy: -354.034541 where: bonds (distance) C4'-P energy: -67.120 bonds (distance) P-C4' energy: -72.986 flat angles C4'-P-C4' energy: -64.533 flat angles P-C4'-P energy: -53.899 tors. eta vs tors. theta energy: -95.496 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1240.150680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.150680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.950680 (E_RNA) where: Base-Base interactions energy: -795.057 where: short stacking energy: -322.444 Base-Backbone interact. energy: -1.695 local terms energy: -328.199476 where: bonds (distance) C4'-P energy: -58.473 bonds (distance) P-C4' energy: -60.707 flat angles C4'-P-C4' energy: -67.639 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -104.959 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1208.640793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.640793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.040793 (E_RNA) where: Base-Base interactions energy: -695.639 where: short stacking energy: -303.155 Base-Backbone interact. energy: -1.510 local terms energy: -336.892208 where: bonds (distance) C4'-P energy: -61.732 bonds (distance) P-C4' energy: -75.435 flat angles C4'-P-C4' energy: -69.772 flat angles P-C4'-P energy: -45.807 tors. eta vs tors. theta energy: -84.147 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1152.770647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.770647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.370647 (E_RNA) where: Base-Base interactions energy: -727.212 where: short stacking energy: -286.289 Base-Backbone interact. energy: 0.001 local terms energy: -312.159745 where: bonds (distance) C4'-P energy: -59.645 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -73.177 flat angles P-C4'-P energy: -46.966 tors. eta vs tors. theta energy: -82.742 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1002.223145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.223145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.223145 (E_RNA) where: Base-Base interactions energy: -575.431 where: short stacking energy: -243.591 Base-Backbone interact. energy: 3.254 local terms energy: -286.045407 where: bonds (distance) C4'-P energy: -58.067 bonds (distance) P-C4' energy: -52.444 flat angles C4'-P-C4' energy: -64.738 flat angles P-C4'-P energy: -45.606 tors. eta vs tors. theta energy: -65.190 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -974.932616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.932616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.732616 (E_RNA) where: Base-Base interactions energy: -554.193 where: short stacking energy: -242.122 Base-Backbone interact. energy: 0.125 local terms energy: -278.664611 where: bonds (distance) C4'-P energy: -53.888 bonds (distance) P-C4' energy: -64.110 flat angles C4'-P-C4' energy: -64.812 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -55.687 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -936.186386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.186386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.586386 (E_RNA) where: Base-Base interactions energy: -529.292 where: short stacking energy: -242.461 Base-Backbone interact. energy: -0.855 local terms energy: -267.439432 where: bonds (distance) C4'-P energy: -52.085 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -69.163 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -61.198 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -867.609821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.609821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.209821 (E_RNA) where: Base-Base interactions energy: -475.690 where: short stacking energy: -191.217 Base-Backbone interact. energy: -1.280 local terms energy: -250.239909 where: bonds (distance) C4'-P energy: -59.626 bonds (distance) P-C4' energy: -66.962 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -740.796203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.796203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.996203 (E_RNA) where: Base-Base interactions energy: -403.228 where: short stacking energy: -188.857 Base-Backbone interact. energy: 1.110 local terms energy: -228.877382 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -56.557 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1348.969916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.969916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.769916 (E_RNA) where: Base-Base interactions energy: -873.767 where: short stacking energy: -361.042 Base-Backbone interact. energy: -1.662 local terms energy: -358.341112 where: bonds (distance) C4'-P energy: -61.130 bonds (distance) P-C4' energy: -66.935 flat angles C4'-P-C4' energy: -73.876 flat angles P-C4'-P energy: -54.501 tors. eta vs tors. theta energy: -101.899 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1314.222411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.222411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.022411 (E_RNA) where: Base-Base interactions energy: -794.014 where: short stacking energy: -322.006 Base-Backbone interact. energy: -0.231 local terms energy: -341.777717 where: bonds (distance) C4'-P energy: -65.330 bonds (distance) P-C4' energy: -69.117 flat angles C4'-P-C4' energy: -73.190 flat angles P-C4'-P energy: -41.160 tors. eta vs tors. theta energy: -92.981 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1273.166343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.166343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.966343 (E_RNA) where: Base-Base interactions energy: -817.508 where: short stacking energy: -354.786 Base-Backbone interact. energy: -0.833 local terms energy: -339.625582 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -61.423 flat angles C4'-P-C4' energy: -74.218 flat angles P-C4'-P energy: -40.414 tors. eta vs tors. theta energy: -111.071 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1195.871175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.871175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.671175 (E_RNA) where: Base-Base interactions energy: -683.345 where: short stacking energy: -279.967 Base-Backbone interact. energy: 1.590 local terms energy: -335.915947 where: bonds (distance) C4'-P energy: -64.830 bonds (distance) P-C4' energy: -74.339 flat angles C4'-P-C4' energy: -73.173 flat angles P-C4'-P energy: -44.819 tors. eta vs tors. theta energy: -78.755 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1147.469662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.469662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.069662 (E_RNA) where: Base-Base interactions energy: -709.291 where: short stacking energy: -296.939 Base-Backbone interact. energy: -1.328 local terms energy: -323.450613 where: bonds (distance) C4'-P energy: -55.609 bonds (distance) P-C4' energy: -64.837 flat angles C4'-P-C4' energy: -74.123 flat angles P-C4'-P energy: -47.453 tors. eta vs tors. theta energy: -81.428 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1015.073370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.073370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.073370 (E_RNA) where: Base-Base interactions energy: -592.106 where: short stacking energy: -272.178 Base-Backbone interact. energy: -0.572 local terms energy: -278.395309 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -58.632 flat angles C4'-P-C4' energy: -68.242 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -63.945 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -979.890817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.890817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.690817 (E_RNA) where: Base-Base interactions energy: -540.792 where: short stacking energy: -240.645 Base-Backbone interact. energy: -1.946 local terms energy: -294.952749 where: bonds (distance) C4'-P energy: -62.357 bonds (distance) P-C4' energy: -58.086 flat angles C4'-P-C4' energy: -63.608 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -74.799 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -942.804544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.804544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.804544 (E_RNA) where: Base-Base interactions energy: -526.637 where: short stacking energy: -246.174 Base-Backbone interact. energy: 0.344 local terms energy: -272.511493 where: bonds (distance) C4'-P energy: -60.327 bonds (distance) P-C4' energy: -58.201 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -60.489 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -860.510594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.510594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.310594 (E_RNA) where: Base-Base interactions energy: -475.933 where: short stacking energy: -203.827 Base-Backbone interact. energy: -1.438 local terms energy: -240.939709 where: bonds (distance) C4'-P energy: -53.954 bonds (distance) P-C4' energy: -59.164 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -759.365174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.365174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.965174 (E_RNA) where: Base-Base interactions energy: -428.974 where: short stacking energy: -191.135 Base-Backbone interact. energy: -1.221 local terms energy: -215.769977 where: bonds (distance) C4'-P energy: -57.010 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -57.961 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1346.124167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.124167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.724167 (E_RNA) where: Base-Base interactions energy: -873.761 where: short stacking energy: -341.086 Base-Backbone interact. energy: 0.804 local terms energy: -359.766923 where: bonds (distance) C4'-P energy: -66.435 bonds (distance) P-C4' energy: -71.811 flat angles C4'-P-C4' energy: -74.310 flat angles P-C4'-P energy: -54.176 tors. eta vs tors. theta energy: -93.035 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1335.756757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.756757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.156757 (E_RNA) where: Base-Base interactions energy: -817.944 where: short stacking energy: -320.723 Base-Backbone interact. energy: -0.048 local terms energy: -343.164769 where: bonds (distance) C4'-P energy: -61.976 bonds (distance) P-C4' energy: -74.954 flat angles C4'-P-C4' energy: -66.628 flat angles P-C4'-P energy: -46.764 tors. eta vs tors. theta energy: -92.843 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1255.688062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.688062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.888062 (E_RNA) where: Base-Base interactions energy: -794.390 where: short stacking energy: -340.811 Base-Backbone interact. energy: -1.997 local terms energy: -349.501031 where: bonds (distance) C4'-P energy: -62.254 bonds (distance) P-C4' energy: -76.749 flat angles C4'-P-C4' energy: -73.196 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -95.884 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1212.359329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.359329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.959329 (E_RNA) where: Base-Base interactions energy: -718.741 where: short stacking energy: -303.249 Base-Backbone interact. energy: -2.183 local terms energy: -315.035291 where: bonds (distance) C4'-P energy: -61.042 bonds (distance) P-C4' energy: -58.498 flat angles C4'-P-C4' energy: -64.250 flat angles P-C4'-P energy: -51.574 tors. eta vs tors. theta energy: -79.670 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1132.062929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.062929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.662929 (E_RNA) where: Base-Base interactions energy: -695.842 where: short stacking energy: -282.693 Base-Backbone interact. energy: -2.739 local terms energy: -320.082595 where: bonds (distance) C4'-P energy: -54.176 bonds (distance) P-C4' energy: -68.466 flat angles C4'-P-C4' energy: -71.210 flat angles P-C4'-P energy: -42.130 tors. eta vs tors. theta energy: -84.100 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1002.962805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.962805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.562805 (E_RNA) where: Base-Base interactions energy: -576.902 where: short stacking energy: -247.159 Base-Backbone interact. energy: -0.654 local terms energy: -285.007096 where: bonds (distance) C4'-P energy: -53.704 bonds (distance) P-C4' energy: -60.769 flat angles C4'-P-C4' energy: -64.144 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -65.597 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -955.862286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.862286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.662286 (E_RNA) where: Base-Base interactions energy: -529.985 where: short stacking energy: -224.801 Base-Backbone interact. energy: -1.941 local terms energy: -281.736558 where: bonds (distance) C4'-P energy: -52.464 bonds (distance) P-C4' energy: -73.104 flat angles C4'-P-C4' energy: -63.607 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -919.877282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.877282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.477282 (E_RNA) where: Base-Base interactions energy: -521.374 where: short stacking energy: -220.483 Base-Backbone interact. energy: 0.909 local terms energy: -259.012242 where: bonds (distance) C4'-P energy: -62.969 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -57.317 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -848.261173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.261173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.861173 (E_RNA) where: Base-Base interactions energy: -452.667 where: short stacking energy: -184.803 Base-Backbone interact. energy: 3.548 local terms energy: -258.742433 where: bonds (distance) C4'-P energy: -63.724 bonds (distance) P-C4' energy: -58.536 flat angles C4'-P-C4' energy: -72.457 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -737.174156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.174156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.774156 (E_RNA) where: Base-Base interactions energy: -396.913 where: short stacking energy: -165.769 Base-Backbone interact. energy: 0.215 local terms energy: -227.076640 where: bonds (distance) C4'-P energy: -52.355 bonds (distance) P-C4' energy: -61.317 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1359.225522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.225522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.025522 (E_RNA) where: Base-Base interactions energy: -870.907 where: short stacking energy: -336.622 Base-Backbone interact. energy: 1.283 local terms energy: -374.400964 where: bonds (distance) C4'-P energy: -74.043 bonds (distance) P-C4' energy: -66.446 flat angles C4'-P-C4' energy: -75.095 flat angles P-C4'-P energy: -57.665 tors. eta vs tors. theta energy: -101.152 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1317.380981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.380981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.780981 (E_RNA) where: Base-Base interactions energy: -797.714 where: short stacking energy: -321.269 Base-Backbone interact. energy: -1.124 local terms energy: -343.942939 where: bonds (distance) C4'-P energy: -64.684 bonds (distance) P-C4' energy: -71.003 flat angles C4'-P-C4' energy: -76.197 flat angles P-C4'-P energy: -45.773 tors. eta vs tors. theta energy: -86.285 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1273.293874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.293874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.893874 (E_RNA) where: Base-Base interactions energy: -761.476 where: short stacking energy: -323.464 Base-Backbone interact. energy: -1.534 local terms energy: -333.883207 where: bonds (distance) C4'-P energy: -59.278 bonds (distance) P-C4' energy: -56.624 flat angles C4'-P-C4' energy: -79.214 flat angles P-C4'-P energy: -47.739 tors. eta vs tors. theta energy: -91.028 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1214.171423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.171423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.971423 (E_RNA) where: Base-Base interactions energy: -746.989 where: short stacking energy: -311.992 Base-Backbone interact. energy: -2.238 local terms energy: -349.745125 where: bonds (distance) C4'-P energy: -61.123 bonds (distance) P-C4' energy: -65.783 flat angles C4'-P-C4' energy: -73.673 flat angles P-C4'-P energy: -54.411 tors. eta vs tors. theta energy: -94.755 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1163.913454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.913454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.313454 (E_RNA) where: Base-Base interactions energy: -731.763 where: short stacking energy: -294.452 Base-Backbone interact. energy: 0.512 local terms energy: -321.061845 where: bonds (distance) C4'-P energy: -59.766 bonds (distance) P-C4' energy: -68.148 flat angles C4'-P-C4' energy: -73.155 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -80.260 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -979.273506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.273506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.473506 (E_RNA) where: Base-Base interactions energy: -557.313 where: short stacking energy: -248.583 Base-Backbone interact. energy: -0.878 local terms energy: -284.281820 where: bonds (distance) C4'-P energy: -64.296 bonds (distance) P-C4' energy: -70.840 flat angles C4'-P-C4' energy: -57.357 flat angles P-C4'-P energy: -39.890 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -938.248666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.248666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.248666 (E_RNA) where: Base-Base interactions energy: -518.152 where: short stacking energy: -235.088 Base-Backbone interact. energy: -0.482 local terms energy: -275.613947 where: bonds (distance) C4'-P energy: -59.999 bonds (distance) P-C4' energy: -57.904 flat angles C4'-P-C4' energy: -56.686 flat angles P-C4'-P energy: -43.128 tors. eta vs tors. theta energy: -57.897 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -936.747384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.747384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.547384 (E_RNA) where: Base-Base interactions energy: -523.272 where: short stacking energy: -222.725 Base-Backbone interact. energy: 1.185 local terms energy: -272.460025 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -65.697 flat angles P-C4'-P energy: -50.281 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -747.961460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.961460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.361460 (E_RNA) where: Base-Base interactions energy: -426.095 where: short stacking energy: -178.907 Base-Backbone interact. energy: -1.037 local terms energy: -209.229978 where: bonds (distance) C4'-P energy: -56.167 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -817.907733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.907733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.707733 (E_RNA) where: Base-Base interactions energy: -458.344 where: short stacking energy: -210.941 Base-Backbone interact. energy: 0.159 local terms energy: -217.522605 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -60.474 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1340.845043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.845043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.645043 (E_RNA) where: Base-Base interactions energy: -866.005 where: short stacking energy: -337.790 Base-Backbone interact. energy: 0.282 local terms energy: -359.922177 where: bonds (distance) C4'-P energy: -65.532 bonds (distance) P-C4' energy: -69.080 flat angles C4'-P-C4' energy: -73.381 flat angles P-C4'-P energy: -53.192 tors. eta vs tors. theta energy: -98.737 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1309.078034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.078034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.878034 (E_RNA) where: Base-Base interactions energy: -791.914 where: short stacking energy: -322.385 Base-Backbone interact. energy: -2.033 local terms energy: -336.930679 where: bonds (distance) C4'-P energy: -65.200 bonds (distance) P-C4' energy: -63.993 flat angles C4'-P-C4' energy: -62.057 flat angles P-C4'-P energy: -57.040 tors. eta vs tors. theta energy: -88.641 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1279.975590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.975590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.775590 (E_RNA) where: Base-Base interactions energy: -753.909 where: short stacking energy: -330.310 Base-Backbone interact. energy: -0.581 local terms energy: -347.285096 where: bonds (distance) C4'-P energy: -64.369 bonds (distance) P-C4' energy: -65.860 flat angles C4'-P-C4' energy: -80.610 flat angles P-C4'-P energy: -46.788 tors. eta vs tors. theta energy: -89.658 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1207.123487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.123487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.723487 (E_RNA) where: Base-Base interactions energy: -756.283 where: short stacking energy: -317.996 Base-Backbone interact. energy: -1.654 local terms energy: -335.786589 where: bonds (distance) C4'-P energy: -62.561 bonds (distance) P-C4' energy: -70.735 flat angles C4'-P-C4' energy: -61.979 flat angles P-C4'-P energy: -51.073 tors. eta vs tors. theta energy: -89.439 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1159.259431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.259431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.859431 (E_RNA) where: Base-Base interactions energy: -712.949 where: short stacking energy: -292.244 Base-Backbone interact. energy: -2.158 local terms energy: -330.752445 where: bonds (distance) C4'-P energy: -64.563 bonds (distance) P-C4' energy: -62.831 flat angles C4'-P-C4' energy: -77.932 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -83.557 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -967.280873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.280873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.080873 (E_RNA) where: Base-Base interactions energy: -550.035 where: short stacking energy: -239.877 Base-Backbone interact. energy: 0.147 local terms energy: -284.192811 where: bonds (distance) C4'-P energy: -55.368 bonds (distance) P-C4' energy: -67.512 flat angles C4'-P-C4' energy: -67.420 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -56.899 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -946.371030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.371030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.171030 (E_RNA) where: Base-Base interactions energy: -517.962 where: short stacking energy: -220.679 Base-Backbone interact. energy: -1.676 local terms energy: -284.532537 where: bonds (distance) C4'-P energy: -59.790 bonds (distance) P-C4' energy: -62.646 flat angles C4'-P-C4' energy: -63.221 flat angles P-C4'-P energy: -43.297 tors. eta vs tors. theta energy: -55.578 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -934.557208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.557208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.357208 (E_RNA) where: Base-Base interactions energy: -524.051 where: short stacking energy: -233.043 Base-Backbone interact. energy: -0.096 local terms energy: -268.210043 where: bonds (distance) C4'-P energy: -56.438 bonds (distance) P-C4' energy: -58.057 flat angles C4'-P-C4' energy: -56.618 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -52.965 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -763.768619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.768619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.768619 (E_RNA) where: Base-Base interactions energy: -420.253 where: short stacking energy: -184.119 Base-Backbone interact. energy: 0.467 local terms energy: -235.981966 where: bonds (distance) C4'-P energy: -54.159 bonds (distance) P-C4' energy: -65.015 flat angles C4'-P-C4' energy: -55.761 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -850.308943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.308943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.708943 (E_RNA) where: Base-Base interactions energy: -465.194 where: short stacking energy: -201.608 Base-Backbone interact. energy: -1.188 local terms energy: -245.326912 where: bonds (distance) C4'-P energy: -57.499 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -61.225 flat angles P-C4'-P energy: -43.420 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1363.432684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.432684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.032684 (E_RNA) where: Base-Base interactions energy: -840.361 where: short stacking energy: -316.323 Base-Backbone interact. energy: -0.876 local terms energy: -345.796436 where: bonds (distance) C4'-P energy: -61.730 bonds (distance) P-C4' energy: -70.995 flat angles C4'-P-C4' energy: -76.734 flat angles P-C4'-P energy: -48.403 tors. eta vs tors. theta energy: -87.935 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1318.463942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.463942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.863942 (E_RNA) where: Base-Base interactions energy: -850.572 where: short stacking energy: -344.392 Base-Backbone interact. energy: 1.967 local terms energy: -358.258644 where: bonds (distance) C4'-P energy: -66.491 bonds (distance) P-C4' energy: -76.601 flat angles C4'-P-C4' energy: -69.026 flat angles P-C4'-P energy: -49.116 tors. eta vs tors. theta energy: -97.024 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1233.816241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.816241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.616241 (E_RNA) where: Base-Base interactions energy: -767.456 where: short stacking energy: -317.663 Base-Backbone interact. energy: -1.418 local terms energy: -349.742029 where: bonds (distance) C4'-P energy: -65.134 bonds (distance) P-C4' energy: -65.796 flat angles C4'-P-C4' energy: -80.345 flat angles P-C4'-P energy: -48.414 tors. eta vs tors. theta energy: -90.053 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1233.155634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.155634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.155634 (E_RNA) where: Base-Base interactions energy: -720.307 where: short stacking energy: -308.464 Base-Backbone interact. energy: -0.740 local terms energy: -332.109029 where: bonds (distance) C4'-P energy: -66.904 bonds (distance) P-C4' energy: -67.466 flat angles C4'-P-C4' energy: -63.992 flat angles P-C4'-P energy: -48.562 tors. eta vs tors. theta energy: -85.186 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1188.144365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.144365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.544365 (E_RNA) where: Base-Base interactions energy: -734.435 where: short stacking energy: -324.572 Base-Backbone interact. energy: -1.183 local terms energy: -340.926216 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -74.124 flat angles C4'-P-C4' energy: -74.244 flat angles P-C4'-P energy: -47.311 tors. eta vs tors. theta energy: -97.633 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1004.170838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.170838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.970838 (E_RNA) where: Base-Base interactions energy: -569.680 where: short stacking energy: -257.898 Base-Backbone interact. energy: 0.746 local terms energy: -293.037283 where: bonds (distance) C4'-P energy: -62.356 bonds (distance) P-C4' energy: -57.155 flat angles C4'-P-C4' energy: -66.214 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -68.327 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -966.211203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.211203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.811203 (E_RNA) where: Base-Base interactions energy: -555.704 where: short stacking energy: -240.038 Base-Backbone interact. energy: 1.151 local terms energy: -271.258506 where: bonds (distance) C4'-P energy: -59.892 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -58.756 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -63.286 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -938.731434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.731434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.131434 (E_RNA) where: Base-Base interactions energy: -513.488 where: short stacking energy: -229.744 Base-Backbone interact. energy: 2.474 local terms energy: -289.117296 where: bonds (distance) C4'-P energy: -57.602 bonds (distance) P-C4' energy: -63.114 flat angles C4'-P-C4' energy: -65.305 flat angles P-C4'-P energy: -42.137 tors. eta vs tors. theta energy: -60.958 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -880.710303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.710303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.110303 (E_RNA) where: Base-Base interactions energy: -484.236 where: short stacking energy: -185.102 Base-Backbone interact. energy: -1.754 local terms energy: -247.119961 where: bonds (distance) C4'-P energy: -63.040 bonds (distance) P-C4' energy: -60.703 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -39.920 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -752.817891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.817891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.417891 (E_RNA) where: Base-Base interactions energy: -390.724 where: short stacking energy: -156.820 Base-Backbone interact. energy: 3.954 local terms energy: -252.647701 where: bonds (distance) C4'-P energy: -63.391 bonds (distance) P-C4' energy: -65.167 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -44.712 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1362.504673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.504673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.904673 (E_RNA) where: Base-Base interactions energy: -830.106 where: short stacking energy: -327.623 Base-Backbone interact. energy: -2.061 local terms energy: -355.738047 where: bonds (distance) C4'-P energy: -73.103 bonds (distance) P-C4' energy: -72.788 flat angles C4'-P-C4' energy: -70.063 flat angles P-C4'-P energy: -54.532 tors. eta vs tors. theta energy: -85.252 Dist. restrs. and SS energy: -174.600 (S_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: 141 Temperature: 0.950000 Total energy: -1312.566070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.566070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.166070 (E_RNA) where: Base-Base interactions energy: -846.793 where: short stacking energy: -336.094 Base-Backbone interact. energy: -0.755 local terms energy: -351.618349 where: bonds (distance) C4'-P energy: -64.593 bonds (distance) P-C4' energy: -67.651 flat angles C4'-P-C4' energy: -77.593 flat angles P-C4'-P energy: -46.890 tors. eta vs tors. theta energy: -94.890 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1227.442889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.442889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.042889 (E_RNA) where: Base-Base interactions energy: -757.142 where: short stacking energy: -314.120 Base-Backbone interact. energy: -1.960 local terms energy: -354.941576 where: bonds (distance) C4'-P energy: -68.749 bonds (distance) P-C4' energy: -70.706 flat angles C4'-P-C4' energy: -68.604 flat angles P-C4'-P energy: -46.423 tors. eta vs tors. theta energy: -100.460 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1249.011213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.011213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.811213 (E_RNA) where: Base-Base interactions energy: -753.642 where: short stacking energy: -294.268 Base-Backbone interact. energy: -1.419 local terms energy: -315.751152 where: bonds (distance) C4'-P energy: -58.558 bonds (distance) P-C4' energy: -64.129 flat angles C4'-P-C4' energy: -74.887 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -79.573 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1175.487845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.487845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.087845 (E_RNA) where: Base-Base interactions energy: -720.584 where: short stacking energy: -299.827 Base-Backbone interact. energy: -2.658 local terms energy: -338.844908 where: bonds (distance) C4'-P energy: -64.990 bonds (distance) P-C4' energy: -62.124 flat angles C4'-P-C4' energy: -70.631 flat angles P-C4'-P energy: -48.457 tors. eta vs tors. theta energy: -92.642 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -972.537703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.537703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.337703 (E_RNA) where: Base-Base interactions energy: -540.596 where: short stacking energy: -237.956 Base-Backbone interact. energy: -2.323 local terms energy: -287.419153 where: bonds (distance) C4'-P energy: -55.735 bonds (distance) P-C4' energy: -66.514 flat angles C4'-P-C4' energy: -60.607 flat angles P-C4'-P energy: -51.131 tors. eta vs tors. theta energy: -53.432 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -950.394239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.394239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.594239 (E_RNA) where: Base-Base interactions energy: -527.992 where: short stacking energy: -202.645 Base-Backbone interact. energy: -1.843 local terms energy: -283.758670 where: bonds (distance) C4'-P energy: -55.334 bonds (distance) P-C4' energy: -62.388 flat angles C4'-P-C4' energy: -70.049 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -55.544 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -925.091314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.091314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.491314 (E_RNA) where: Base-Base interactions energy: -506.993 where: short stacking energy: -239.578 Base-Backbone interact. energy: -0.480 local terms energy: -279.018312 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -62.796 flat angles C4'-P-C4' energy: -63.738 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -67.708 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -885.013016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.013016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.413016 (E_RNA) where: Base-Base interactions energy: -473.412 where: short stacking energy: -186.466 Base-Backbone interact. energy: -1.933 local terms energy: -253.067638 where: bonds (distance) C4'-P energy: -55.068 bonds (distance) P-C4' energy: -59.585 flat angles C4'-P-C4' energy: -62.303 flat angles P-C4'-P energy: -41.299 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -713.122239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.122239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.722239 (E_RNA) where: Base-Base interactions energy: -367.503 where: short stacking energy: -158.722 Base-Backbone interact. energy: 1.628 local terms energy: -233.847037 where: bonds (distance) C4'-P energy: -52.452 bonds (distance) P-C4' energy: -55.944 flat angles C4'-P-C4' energy: -55.383 flat angles P-C4'-P energy: -41.409 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1367.622483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.622483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.422483 (E_RNA) where: Base-Base interactions energy: -841.696 where: short stacking energy: -325.499 Base-Backbone interact. energy: -3.366 local terms energy: -344.361058 where: bonds (distance) C4'-P energy: -59.938 bonds (distance) P-C4' energy: -62.976 flat angles C4'-P-C4' energy: -78.200 flat angles P-C4'-P energy: -57.166 tors. eta vs tors. theta energy: -86.082 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1306.940523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.940523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.140523 (E_RNA) where: Base-Base interactions energy: -832.518 where: short stacking energy: -352.597 Base-Backbone interact. energy: 0.305 local terms energy: -364.927862 where: bonds (distance) C4'-P energy: -69.995 bonds (distance) P-C4' energy: -65.807 flat angles C4'-P-C4' energy: -70.055 flat angles P-C4'-P energy: -58.659 tors. eta vs tors. theta energy: -100.412 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1298.377889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.377889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.377889 (E_RNA) where: Base-Base interactions energy: -782.883 where: short stacking energy: -321.834 Base-Backbone interact. energy: -0.393 local terms energy: -335.101935 where: bonds (distance) C4'-P energy: -63.409 bonds (distance) P-C4' energy: -61.589 flat angles C4'-P-C4' energy: -73.792 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -94.736 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1210.687717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.687717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.087717 (E_RNA) where: Base-Base interactions energy: -756.160 where: short stacking energy: -292.936 Base-Backbone interact. energy: -1.742 local terms energy: -341.185757 where: bonds (distance) C4'-P energy: -60.485 bonds (distance) P-C4' energy: -65.649 flat angles C4'-P-C4' energy: -72.100 flat angles P-C4'-P energy: -42.586 tors. eta vs tors. theta energy: -100.366 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1198.798057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.798057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.798057 (E_RNA) where: Base-Base interactions energy: -745.652 where: short stacking energy: -310.037 Base-Backbone interact. energy: -1.987 local terms energy: -343.159588 where: bonds (distance) C4'-P energy: -59.383 bonds (distance) P-C4' energy: -56.085 flat angles C4'-P-C4' energy: -79.829 flat angles P-C4'-P energy: -51.107 tors. eta vs tors. theta energy: -96.755 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -963.479464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.479464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.279464 (E_RNA) where: Base-Base interactions energy: -541.223 where: short stacking energy: -215.465 Base-Backbone interact. energy: -1.685 local terms energy: -278.371449 where: bonds (distance) C4'-P energy: -59.739 bonds (distance) P-C4' energy: -66.885 flat angles C4'-P-C4' energy: -62.474 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -55.642 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -960.912472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.912472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.112472 (E_RNA) where: Base-Base interactions energy: -541.748 where: short stacking energy: -238.629 Base-Backbone interact. energy: -1.086 local terms energy: -281.278101 where: bonds (distance) C4'-P energy: -56.810 bonds (distance) P-C4' energy: -70.514 flat angles C4'-P-C4' energy: -65.361 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -55.591 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -924.038752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.038752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.038752 (E_RNA) where: Base-Base interactions energy: -508.509 where: short stacking energy: -219.704 Base-Backbone interact. energy: -0.601 local terms energy: -270.928749 where: bonds (distance) C4'-P energy: -57.326 bonds (distance) P-C4' energy: -75.208 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -50.213 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -866.352988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.352988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.152988 (E_RNA) where: Base-Base interactions energy: -470.465 where: short stacking energy: -207.596 Base-Backbone interact. energy: -2.009 local terms energy: -242.679307 where: bonds (distance) C4'-P energy: -57.128 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -42.165 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -750.262061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.262061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.862061 (E_RNA) where: Base-Base interactions energy: -413.219 where: short stacking energy: -191.468 Base-Backbone interact. energy: 2.012 local terms energy: -225.655311 where: bonds (distance) C4'-P energy: -63.036 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -29.656 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1373.635273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.635273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.435273 (E_RNA) where: Base-Base interactions energy: -831.362 where: short stacking energy: -333.626 Base-Backbone interact. energy: -1.008 local terms energy: -363.065112 where: bonds (distance) C4'-P energy: -76.794 bonds (distance) P-C4' energy: -63.853 flat angles C4'-P-C4' energy: -78.628 flat angles P-C4'-P energy: -48.955 tors. eta vs tors. theta energy: -94.835 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1342.242355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.242355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.642355 (E_RNA) where: Base-Base interactions energy: -793.120 where: short stacking energy: -338.081 Base-Backbone interact. energy: -4.029 local terms energy: -370.493495 where: bonds (distance) C4'-P energy: -69.616 bonds (distance) P-C4' energy: -70.789 flat angles C4'-P-C4' energy: -80.712 flat angles P-C4'-P energy: -46.901 tors. eta vs tors. theta energy: -102.475 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1249.480649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.480649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.880649 (E_RNA) where: Base-Base interactions energy: -807.995 where: short stacking energy: -328.890 Base-Backbone interact. energy: 0.493 local terms energy: -330.378462 where: bonds (distance) C4'-P energy: -60.454 bonds (distance) P-C4' energy: -57.235 flat angles C4'-P-C4' energy: -75.842 flat angles P-C4'-P energy: -46.075 tors. eta vs tors. theta energy: -90.772 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1195.405625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.405625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.805625 (E_RNA) where: Base-Base interactions energy: -751.703 where: short stacking energy: -310.587 Base-Backbone interact. energy: 2.000 local terms energy: -334.102457 where: bonds (distance) C4'-P energy: -65.356 bonds (distance) P-C4' energy: -68.722 flat angles C4'-P-C4' energy: -58.743 flat angles P-C4'-P energy: -53.321 tors. eta vs tors. theta energy: -87.962 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1143.486497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.486497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.086497 (E_RNA) where: Base-Base interactions energy: -687.774 where: short stacking energy: -283.362 Base-Backbone interact. energy: -2.676 local terms energy: -339.636287 where: bonds (distance) C4'-P energy: -69.284 bonds (distance) P-C4' energy: -58.906 flat angles C4'-P-C4' energy: -70.554 flat angles P-C4'-P energy: -55.038 tors. eta vs tors. theta energy: -85.854 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -991.551541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.551541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.551541 (E_RNA) where: Base-Base interactions energy: -561.128 where: short stacking energy: -253.213 Base-Backbone interact. energy: 7.026 local terms energy: -293.449133 where: bonds (distance) C4'-P energy: -61.904 bonds (distance) P-C4' energy: -72.097 flat angles C4'-P-C4' energy: -65.877 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -62.147 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -958.469357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.469357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.069357 (E_RNA) where: Base-Base interactions energy: -538.327 where: short stacking energy: -212.708 Base-Backbone interact. energy: -0.738 local terms energy: -279.003886 where: bonds (distance) C4'-P energy: -56.865 bonds (distance) P-C4' energy: -58.164 flat angles C4'-P-C4' energy: -68.925 flat angles P-C4'-P energy: -48.206 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -869.670178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.670178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.470178 (E_RNA) where: Base-Base interactions energy: -488.998 where: short stacking energy: -205.522 Base-Backbone interact. energy: -0.585 local terms energy: -237.887351 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -60.409 flat angles C4'-P-C4' energy: -62.148 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -922.845158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.845158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.045158 (E_RNA) where: Base-Base interactions energy: -508.799 where: short stacking energy: -206.958 Base-Backbone interact. energy: -1.605 local terms energy: -239.640899 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -38.878 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -713.012992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.012992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.212992 (E_RNA) where: Base-Base interactions energy: -382.225 where: short stacking energy: -181.819 Base-Backbone interact. energy: 3.160 local terms energy: -224.147159 where: bonds (distance) C4'-P energy: -61.109 bonds (distance) P-C4' energy: -55.414 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -17.877 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1379.401175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.401175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.201175 (E_RNA) where: Base-Base interactions energy: -840.068 where: short stacking energy: -333.561 Base-Backbone interact. energy: -0.860 local terms energy: -360.273472 where: bonds (distance) C4'-P energy: -71.197 bonds (distance) P-C4' energy: -68.977 flat angles C4'-P-C4' energy: -71.533 flat angles P-C4'-P energy: -55.437 tors. eta vs tors. theta energy: -93.131 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1339.106867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.106867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.906867 (E_RNA) where: Base-Base interactions energy: -807.249 where: short stacking energy: -347.034 Base-Backbone interact. energy: -2.884 local terms energy: -350.773449 where: bonds (distance) C4'-P energy: -60.144 bonds (distance) P-C4' energy: -74.028 flat angles C4'-P-C4' energy: -70.350 flat angles P-C4'-P energy: -46.810 tors. eta vs tors. theta energy: -99.442 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1209.083692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.083692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.683692 (E_RNA) where: Base-Base interactions energy: -742.286 where: short stacking energy: -327.369 Base-Backbone interact. energy: -3.219 local terms energy: -350.178892 where: bonds (distance) C4'-P energy: -67.529 bonds (distance) P-C4' energy: -60.489 flat angles C4'-P-C4' energy: -70.079 flat angles P-C4'-P energy: -54.189 tors. eta vs tors. theta energy: -97.892 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1236.770796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.770796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.370796 (E_RNA) where: Base-Base interactions energy: -777.996 where: short stacking energy: -312.569 Base-Backbone interact. energy: 6.291 local terms energy: -351.665537 where: bonds (distance) C4'-P energy: -61.798 bonds (distance) P-C4' energy: -71.191 flat angles C4'-P-C4' energy: -71.536 flat angles P-C4'-P energy: -46.407 tors. eta vs tors. theta energy: -100.734 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1131.405137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.405137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.805137 (E_RNA) where: Base-Base interactions energy: -713.165 where: short stacking energy: -285.643 Base-Backbone interact. energy: -0.769 local terms energy: -305.871094 where: bonds (distance) C4'-P energy: -61.587 bonds (distance) P-C4' energy: -58.768 flat angles C4'-P-C4' energy: -72.375 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -74.795 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1030.419860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.419860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.019860 (E_RNA) where: Base-Base interactions energy: -588.136 where: short stacking energy: -258.949 Base-Backbone interact. energy: 0.454 local terms energy: -302.337729 where: bonds (distance) C4'-P energy: -73.227 bonds (distance) P-C4' energy: -62.282 flat angles C4'-P-C4' energy: -70.163 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -69.888 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -910.701707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.701707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.901707 (E_RNA) where: Base-Base interactions energy: -514.625 where: short stacking energy: -230.073 Base-Backbone interact. energy: 0.901 local terms energy: -260.177958 where: bonds (distance) C4'-P energy: -52.601 bonds (distance) P-C4' energy: -70.465 flat angles C4'-P-C4' energy: -53.102 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -52.974 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -944.322493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.322493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.522493 (E_RNA) where: Base-Base interactions energy: -553.191 where: short stacking energy: -220.367 Base-Backbone interact. energy: -0.071 local terms energy: -254.260177 where: bonds (distance) C4'-P energy: -50.170 bonds (distance) P-C4' energy: -54.702 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -57.556 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -925.968619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.968619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.968619 (E_RNA) where: Base-Base interactions energy: -504.862 where: short stacking energy: -220.459 Base-Backbone interact. energy: 0.160 local terms energy: -259.266286 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -58.196 flat angles C4'-P-C4' energy: -70.398 flat angles P-C4'-P energy: -42.555 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -709.198674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.198674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.198674 (E_RNA) where: Base-Base interactions energy: -377.082 where: short stacking energy: -145.190 Base-Backbone interact. energy: 1.546 local terms energy: -225.662992 where: bonds (distance) C4'-P energy: -55.942 bonds (distance) P-C4' energy: -58.236 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1335.047192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.047192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.647192 (E_RNA) where: Base-Base interactions energy: -814.392 where: short stacking energy: -324.374 Base-Backbone interact. energy: 1.789 local terms energy: -346.044456 where: bonds (distance) C4'-P energy: -73.455 bonds (distance) P-C4' energy: -65.837 flat angles C4'-P-C4' energy: -65.665 flat angles P-C4'-P energy: -53.958 tors. eta vs tors. theta energy: -87.130 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1337.998881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.998881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.398881 (E_RNA) where: Base-Base interactions energy: -802.896 where: short stacking energy: -332.305 Base-Backbone interact. energy: -1.739 local terms energy: -358.764088 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -74.661 flat angles C4'-P-C4' energy: -81.323 flat angles P-C4'-P energy: -53.288 tors. eta vs tors. theta energy: -94.572 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1248.884620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.884620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.484620 (E_RNA) where: Base-Base interactions energy: -788.348 where: short stacking energy: -323.678 Base-Backbone interact. energy: -0.901 local terms energy: -346.235495 where: bonds (distance) C4'-P energy: -56.454 bonds (distance) P-C4' energy: -58.553 flat angles C4'-P-C4' energy: -81.298 flat angles P-C4'-P energy: -51.214 tors. eta vs tors. theta energy: -98.716 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1239.576851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.576851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.176851 (E_RNA) where: Base-Base interactions energy: -791.332 where: short stacking energy: -308.078 Base-Backbone interact. energy: -1.886 local terms energy: -332.959263 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -63.518 flat angles C4'-P-C4' energy: -78.331 flat angles P-C4'-P energy: -52.616 tors. eta vs tors. theta energy: -87.070 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1131.987304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.987304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.387304 (E_RNA) where: Base-Base interactions energy: -697.915 where: short stacking energy: -298.433 Base-Backbone interact. energy: -1.532 local terms energy: -320.940063 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -62.888 flat angles C4'-P-C4' energy: -66.820 flat angles P-C4'-P energy: -44.082 tors. eta vs tors. theta energy: -91.422 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -923.620952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.620952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.420952 (E_RNA) where: Base-Base interactions energy: -502.514 where: short stacking energy: -230.823 Base-Backbone interact. energy: 1.578 local terms energy: -280.484909 where: bonds (distance) C4'-P energy: -68.769 bonds (distance) P-C4' energy: -62.051 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -53.272 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -937.052052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.052052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.652052 (E_RNA) where: Base-Base interactions energy: -523.821 where: short stacking energy: -213.774 Base-Backbone interact. energy: -2.611 local terms energy: -270.219693 where: bonds (distance) C4'-P energy: -58.269 bonds (distance) P-C4' energy: -65.474 flat angles C4'-P-C4' energy: -52.791 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -57.401 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -954.696849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.696849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.496849 (E_RNA) where: Base-Base interactions energy: -522.684 where: short stacking energy: -216.576 Base-Backbone interact. energy: 4.208 local terms energy: -267.020923 where: bonds (distance) C4'-P energy: -60.459 bonds (distance) P-C4' energy: -53.281 flat angles C4'-P-C4' energy: -64.092 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -894.336004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.336004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.136004 (E_RNA) where: Base-Base interactions energy: -491.302 where: short stacking energy: -208.085 Base-Backbone interact. energy: 0.681 local terms energy: -261.515398 where: bonds (distance) C4'-P energy: -54.639 bonds (distance) P-C4' energy: -62.014 flat angles C4'-P-C4' energy: -61.342 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -704.336882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.336882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.336882 (E_RNA) where: Base-Base interactions energy: -385.044 where: short stacking energy: -165.980 Base-Backbone interact. energy: -1.737 local terms energy: -209.556784 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1372.923200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.923200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.923200 (E_RNA) where: Base-Base interactions energy: -839.956 where: short stacking energy: -334.288 Base-Backbone interact. energy: -1.686 local terms energy: -351.282043 where: bonds (distance) C4'-P energy: -60.393 bonds (distance) P-C4' energy: -77.963 flat angles C4'-P-C4' energy: -79.494 flat angles P-C4'-P energy: -49.392 tors. eta vs tors. theta energy: -84.040 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1338.142445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.142445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.542445 (E_RNA) where: Base-Base interactions energy: -793.136 where: short stacking energy: -333.317 Base-Backbone interact. energy: -0.527 local terms energy: -369.879297 where: bonds (distance) C4'-P energy: -67.602 bonds (distance) P-C4' energy: -63.302 flat angles C4'-P-C4' energy: -82.755 flat angles P-C4'-P energy: -58.702 tors. eta vs tors. theta energy: -97.518 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1296.236169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.236169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.636169 (E_RNA) where: Base-Base interactions energy: -829.513 where: short stacking energy: -338.078 Base-Backbone interact. energy: 0.472 local terms energy: -355.595577 where: bonds (distance) C4'-P energy: -63.038 bonds (distance) P-C4' energy: -61.334 flat angles C4'-P-C4' energy: -74.075 flat angles P-C4'-P energy: -56.658 tors. eta vs tors. theta energy: -100.490 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1201.428496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.428496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.228496 (E_RNA) where: Base-Base interactions energy: -744.659 where: short stacking energy: -317.927 Base-Backbone interact. energy: -1.828 local terms energy: -339.741173 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -66.673 flat angles C4'-P-C4' energy: -74.891 flat angles P-C4'-P energy: -55.927 tors. eta vs tors. theta energy: -92.763 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1132.938189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.938189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.738189 (E_RNA) where: Base-Base interactions energy: -688.117 where: short stacking energy: -297.040 Base-Backbone interact. energy: -0.532 local terms energy: -329.089568 where: bonds (distance) C4'-P energy: -62.153 bonds (distance) P-C4' energy: -65.068 flat angles C4'-P-C4' energy: -63.581 flat angles P-C4'-P energy: -54.331 tors. eta vs tors. theta energy: -83.956 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -951.800670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.800670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.600670 (E_RNA) where: Base-Base interactions energy: -537.562 where: short stacking energy: -236.543 Base-Backbone interact. energy: 1.731 local terms energy: -273.769034 where: bonds (distance) C4'-P energy: -66.797 bonds (distance) P-C4' energy: -57.709 flat angles C4'-P-C4' energy: -60.982 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1030.198755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.198755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.798755 (E_RNA) where: Base-Base interactions energy: -574.270 where: short stacking energy: -243.914 Base-Backbone interact. energy: 0.116 local terms energy: -279.644441 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -53.808 flat angles C4'-P-C4' energy: -75.367 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -65.598 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -937.759764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.759764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.359764 (E_RNA) where: Base-Base interactions energy: -513.329 where: short stacking energy: -222.135 Base-Backbone interact. energy: -1.302 local terms energy: -282.728292 where: bonds (distance) C4'-P energy: -59.809 bonds (distance) P-C4' energy: -63.897 flat angles C4'-P-C4' energy: -61.640 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -59.041 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -921.478483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.478483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.678483 (E_RNA) where: Base-Base interactions energy: -545.107 where: short stacking energy: -233.270 Base-Backbone interact. energy: 0.269 local terms energy: -239.840448 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -62.608 flat angles P-C4'-P energy: -45.106 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -725.561218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.561218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.361218 (E_RNA) where: Base-Base interactions energy: -374.557 where: short stacking energy: -172.660 Base-Backbone interact. energy: 2.475 local terms energy: -238.279562 where: bonds (distance) C4'-P energy: -60.527 bonds (distance) P-C4' energy: -62.343 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -40.055 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1352.057770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.057770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.857770 (E_RNA) where: Base-Base interactions energy: -817.421 where: short stacking energy: -311.382 Base-Backbone interact. energy: -1.726 local terms energy: -354.710804 where: bonds (distance) C4'-P energy: -75.109 bonds (distance) P-C4' energy: -64.618 flat angles C4'-P-C4' energy: -78.432 flat angles P-C4'-P energy: -49.237 tors. eta vs tors. theta energy: -87.314 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1323.924895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.924895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.724895 (E_RNA) where: Base-Base interactions energy: -785.900 where: short stacking energy: -343.557 Base-Backbone interact. energy: 1.503 local terms energy: -361.328406 where: bonds (distance) C4'-P energy: -67.929 bonds (distance) P-C4' energy: -69.007 flat angles C4'-P-C4' energy: -77.518 flat angles P-C4'-P energy: -48.734 tors. eta vs tors. theta energy: -98.141 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1286.014264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.014264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.814264 (E_RNA) where: Base-Base interactions energy: -834.112 where: short stacking energy: -333.976 Base-Backbone interact. energy: -0.590 local terms energy: -336.111955 where: bonds (distance) C4'-P energy: -60.893 bonds (distance) P-C4' energy: -67.287 flat angles C4'-P-C4' energy: -71.917 flat angles P-C4'-P energy: -44.500 tors. eta vs tors. theta energy: -91.515 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1192.931029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.931029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.731029 (E_RNA) where: Base-Base interactions energy: -738.237 where: short stacking energy: -315.100 Base-Backbone interact. energy: -2.067 local terms energy: -337.427272 where: bonds (distance) C4'-P energy: -71.366 bonds (distance) P-C4' energy: -63.415 flat angles C4'-P-C4' energy: -74.382 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -89.789 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1146.217483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.217483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.417483 (E_RNA) where: Base-Base interactions energy: -716.170 where: short stacking energy: -308.420 Base-Backbone interact. energy: 1.373 local terms energy: -321.621116 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -62.915 flat angles C4'-P-C4' energy: -77.120 flat angles P-C4'-P energy: -52.671 tors. eta vs tors. theta energy: -87.777 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1050.051242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.051242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.051242 (E_RNA) where: Base-Base interactions energy: -597.090 where: short stacking energy: -257.766 Base-Backbone interact. energy: 0.984 local terms energy: -282.945859 where: bonds (distance) C4'-P energy: -56.044 bonds (distance) P-C4' energy: -59.400 flat angles C4'-P-C4' energy: -58.515 flat angles P-C4'-P energy: -43.283 tors. eta vs tors. theta energy: -65.703 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -931.251762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.251762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.451762 (E_RNA) where: Base-Base interactions energy: -539.852 where: short stacking energy: -231.706 Base-Backbone interact. energy: -0.181 local terms energy: -254.418837 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -57.934 flat angles P-C4'-P energy: -39.928 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -915.314270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.314270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.314270 (E_RNA) where: Base-Base interactions energy: -521.500 where: short stacking energy: -211.119 Base-Backbone interact. energy: 1.153 local terms energy: -250.966542 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -71.878 flat angles P-C4'-P energy: -39.160 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -885.029459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.029459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.829459 (E_RNA) where: Base-Base interactions energy: -498.765 where: short stacking energy: -214.347 Base-Backbone interact. energy: -1.186 local terms energy: -242.877894 where: bonds (distance) C4'-P energy: -59.759 bonds (distance) P-C4' energy: -53.505 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -722.259905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.259905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.459905 (E_RNA) where: Base-Base interactions energy: -395.005 where: short stacking energy: -171.171 Base-Backbone interact. energy: 0.028 local terms energy: -217.482903 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -65.436 flat angles C4'-P-C4' energy: -60.791 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -29.198 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1343.223441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.223441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.223441 (E_RNA) where: Base-Base interactions energy: -814.641 where: short stacking energy: -320.914 Base-Backbone interact. energy: -2.054 local terms energy: -346.528688 where: bonds (distance) C4'-P energy: -73.446 bonds (distance) P-C4' energy: -66.987 flat angles C4'-P-C4' energy: -73.443 flat angles P-C4'-P energy: -45.695 tors. eta vs tors. theta energy: -86.957 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1332.126228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.126228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.126228 (E_RNA) where: Base-Base interactions energy: -807.247 where: short stacking energy: -346.027 Base-Backbone interact. energy: 0.206 local terms energy: -345.084925 where: bonds (distance) C4'-P energy: -63.474 bonds (distance) P-C4' energy: -64.611 flat angles C4'-P-C4' energy: -78.036 flat angles P-C4'-P energy: -43.245 tors. eta vs tors. theta energy: -95.720 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1292.640767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.640767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.440767 (E_RNA) where: Base-Base interactions energy: -820.540 where: short stacking energy: -334.640 Base-Backbone interact. energy: 0.612 local terms energy: -357.513071 where: bonds (distance) C4'-P energy: -64.692 bonds (distance) P-C4' energy: -59.132 flat angles C4'-P-C4' energy: -77.210 flat angles P-C4'-P energy: -57.641 tors. eta vs tors. theta energy: -98.838 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1201.426799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.426799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.226799 (E_RNA) where: Base-Base interactions energy: -768.064 where: short stacking energy: -301.975 Base-Backbone interact. energy: -0.680 local terms energy: -317.481861 where: bonds (distance) C4'-P energy: -55.487 bonds (distance) P-C4' energy: -61.449 flat angles C4'-P-C4' energy: -66.522 flat angles P-C4'-P energy: -47.189 tors. eta vs tors. theta energy: -86.835 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1132.776684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.776684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.576684 (E_RNA) where: Base-Base interactions energy: -688.768 where: short stacking energy: -285.310 Base-Backbone interact. energy: -0.855 local terms energy: -327.954247 where: bonds (distance) C4'-P energy: -63.621 bonds (distance) P-C4' energy: -61.069 flat angles C4'-P-C4' energy: -66.316 flat angles P-C4'-P energy: -48.802 tors. eta vs tors. theta energy: -88.146 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1066.343178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.343178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.743178 (E_RNA) where: Base-Base interactions energy: -601.585 where: short stacking energy: -278.229 Base-Backbone interact. energy: -0.378 local terms energy: -289.780658 where: bonds (distance) C4'-P energy: -54.846 bonds (distance) P-C4' energy: -70.524 flat angles C4'-P-C4' energy: -63.894 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -65.268 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -978.872812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.872812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.872812 (E_RNA) where: Base-Base interactions energy: -577.699 where: short stacking energy: -234.942 Base-Backbone interact. energy: -0.552 local terms energy: -265.621866 where: bonds (distance) C4'-P energy: -60.396 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -62.034 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -61.915 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -910.363046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.363046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.363046 (E_RNA) where: Base-Base interactions energy: -508.289 where: short stacking energy: -224.502 Base-Backbone interact. energy: 1.858 local terms energy: -259.932081 where: bonds (distance) C4'-P energy: -54.698 bonds (distance) P-C4' energy: -63.032 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -43.927 tors. eta vs tors. theta energy: -53.368 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -914.794853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.794853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.594853 (E_RNA) where: Base-Base interactions energy: -513.461 where: short stacking energy: -204.551 Base-Backbone interact. energy: 2.975 local terms energy: -262.108814 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -57.850 flat angles C4'-P-C4' energy: -62.010 flat angles P-C4'-P energy: -42.547 tors. eta vs tors. theta energy: -56.566 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -726.487691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.487691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.887691 (E_RNA) where: Base-Base interactions energy: -405.369 where: short stacking energy: -193.437 Base-Backbone interact. energy: -0.568 local terms energy: -217.950523 where: bonds (distance) C4'-P energy: -52.262 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -59.824 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -28.974 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1338.996088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.996088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.396088 (E_RNA) where: Base-Base interactions energy: -808.720 where: short stacking energy: -335.888 Base-Backbone interact. energy: -0.655 local terms energy: -355.021432 where: bonds (distance) C4'-P energy: -69.928 bonds (distance) P-C4' energy: -66.584 flat angles C4'-P-C4' energy: -73.768 flat angles P-C4'-P energy: -51.248 tors. eta vs tors. theta energy: -93.494 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1320.097910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.097910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.097910 (E_RNA) where: Base-Base interactions energy: -784.010 where: short stacking energy: -340.091 Base-Backbone interact. energy: -0.175 local terms energy: -364.912903 where: bonds (distance) C4'-P energy: -68.790 bonds (distance) P-C4' energy: -75.590 flat angles C4'-P-C4' energy: -81.027 flat angles P-C4'-P energy: -42.977 tors. eta vs tors. theta energy: -96.529 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1298.250782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.250782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.850782 (E_RNA) where: Base-Base interactions energy: -818.072 where: short stacking energy: -347.287 Base-Backbone interact. energy: -0.459 local terms energy: -366.319683 where: bonds (distance) C4'-P energy: -69.892 bonds (distance) P-C4' energy: -68.206 flat angles C4'-P-C4' energy: -77.954 flat angles P-C4'-P energy: -48.287 tors. eta vs tors. theta energy: -101.980 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1225.915586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.915586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.915586 (E_RNA) where: Base-Base interactions energy: -772.768 where: short stacking energy: -327.634 Base-Backbone interact. energy: 1.036 local terms energy: -346.183529 where: bonds (distance) C4'-P energy: -63.341 bonds (distance) P-C4' energy: -65.539 flat angles C4'-P-C4' energy: -71.505 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -101.863 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1164.923454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.923454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.923454 (E_RNA) where: Base-Base interactions energy: -723.214 where: short stacking energy: -299.996 Base-Backbone interact. energy: -1.040 local terms energy: -323.668754 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -74.791 flat angles C4'-P-C4' energy: -65.626 flat angles P-C4'-P energy: -45.051 tors. eta vs tors. theta energy: -94.254 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1030.135901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.135901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.135901 (E_RNA) where: Base-Base interactions energy: -597.892 where: short stacking energy: -246.718 Base-Backbone interact. energy: -1.087 local terms energy: -287.156479 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -65.440 flat angles C4'-P-C4' energy: -64.674 flat angles P-C4'-P energy: -40.693 tors. eta vs tors. theta energy: -63.879 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1011.135667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.135667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.735667 (E_RNA) where: Base-Base interactions energy: -555.548 where: short stacking energy: -247.743 Base-Backbone interact. energy: 1.094 local terms energy: -280.281862 where: bonds (distance) C4'-P energy: -64.071 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -64.332 flat angles P-C4'-P energy: -43.119 tors. eta vs tors. theta energy: -55.655 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -907.452562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.452562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.052562 (E_RNA) where: Base-Base interactions energy: -497.354 where: short stacking energy: -231.174 Base-Backbone interact. energy: 2.718 local terms energy: -281.416076 where: bonds (distance) C4'-P energy: -60.144 bonds (distance) P-C4' energy: -56.063 flat angles C4'-P-C4' energy: -62.180 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -64.177 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -859.640038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.640038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.840038 (E_RNA) where: Base-Base interactions energy: -466.571 where: short stacking energy: -190.341 Base-Backbone interact. energy: -0.909 local terms energy: -255.360286 where: bonds (distance) C4'-P energy: -59.121 bonds (distance) P-C4' energy: -56.910 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -47.136 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -723.073295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.073295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.673295 (E_RNA) where: Base-Base interactions energy: -386.897 where: short stacking energy: -165.030 Base-Backbone interact. energy: 1.358 local terms energy: -224.135115 where: bonds (distance) C4'-P energy: -62.316 bonds (distance) P-C4' energy: -60.231 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -25.225 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1361.530435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.530435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.930435 (E_RNA) where: Base-Base interactions energy: -834.250 where: short stacking energy: -343.418 Base-Backbone interact. energy: 0.649 local terms energy: -353.329956 where: bonds (distance) C4'-P energy: -70.189 bonds (distance) P-C4' energy: -66.492 flat angles C4'-P-C4' energy: -78.510 flat angles P-C4'-P energy: -50.785 tors. eta vs tors. theta energy: -87.354 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1330.536973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.536973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.336973 (E_RNA) where: Base-Base interactions energy: -784.808 where: short stacking energy: -321.994 Base-Backbone interact. energy: -2.873 local terms energy: -364.655246 where: bonds (distance) C4'-P energy: -76.121 bonds (distance) P-C4' energy: -72.565 flat angles C4'-P-C4' energy: -72.979 flat angles P-C4'-P energy: -57.094 tors. eta vs tors. theta energy: -85.896 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1258.450128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.450128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.050128 (E_RNA) where: Base-Base interactions energy: -791.052 where: short stacking energy: -326.114 Base-Backbone interact. energy: -0.845 local terms energy: -353.152923 where: bonds (distance) C4'-P energy: -65.804 bonds (distance) P-C4' energy: -65.820 flat angles C4'-P-C4' energy: -73.310 flat angles P-C4'-P energy: -48.405 tors. eta vs tors. theta energy: -99.814 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1282.091040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.091040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.691040 (E_RNA) where: Base-Base interactions energy: -816.226 where: short stacking energy: -347.146 Base-Backbone interact. energy: -1.458 local terms energy: -360.006870 where: bonds (distance) C4'-P energy: -75.539 bonds (distance) P-C4' energy: -64.329 flat angles C4'-P-C4' energy: -71.522 flat angles P-C4'-P energy: -49.651 tors. eta vs tors. theta energy: -98.967 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1129.681554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.681554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.281554 (E_RNA) where: Base-Base interactions energy: -701.229 where: short stacking energy: -285.900 Base-Backbone interact. energy: -3.035 local terms energy: -312.017835 where: bonds (distance) C4'-P energy: -62.847 bonds (distance) P-C4' energy: -58.489 flat angles C4'-P-C4' energy: -66.148 flat angles P-C4'-P energy: -41.826 tors. eta vs tors. theta energy: -82.708 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1023.602862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.602862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.202862 (E_RNA) where: Base-Base interactions energy: -591.752 where: short stacking energy: -248.487 Base-Backbone interact. energy: 1.934 local terms energy: -293.385053 where: bonds (distance) C4'-P energy: -55.076 bonds (distance) P-C4' energy: -61.624 flat angles C4'-P-C4' energy: -68.658 flat angles P-C4'-P energy: -38.710 tors. eta vs tors. theta energy: -69.317 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1010.487417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.487417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.887417 (E_RNA) where: Base-Base interactions energy: -552.989 where: short stacking energy: -234.807 Base-Backbone interact. energy: -2.023 local terms energy: -280.874995 where: bonds (distance) C4'-P energy: -65.437 bonds (distance) P-C4' energy: -64.711 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -42.225 tors. eta vs tors. theta energy: -55.327 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -940.614038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.614038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.614038 (E_RNA) where: Base-Base interactions energy: -519.876 where: short stacking energy: -229.300 Base-Backbone interact. energy: -1.087 local terms energy: -275.651501 where: bonds (distance) C4'-P energy: -61.332 bonds (distance) P-C4' energy: -68.946 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -54.250 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -836.385539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.385539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.585539 (E_RNA) where: Base-Base interactions energy: -466.512 where: short stacking energy: -199.906 Base-Backbone interact. energy: 0.213 local terms energy: -233.286690 where: bonds (distance) C4'-P energy: -53.486 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -724.399707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.399707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.799707 (E_RNA) where: Base-Base interactions energy: -385.299 where: short stacking energy: -162.983 Base-Backbone interact. energy: -1.055 local terms energy: -226.445479 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -59.082 flat angles C4'-P-C4' energy: -57.262 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1350.542039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.542039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.142039 (E_RNA) where: Base-Base interactions energy: -824.414 where: short stacking energy: -317.902 Base-Backbone interact. energy: -1.945 local terms energy: -347.782866 where: bonds (distance) C4'-P energy: -64.464 bonds (distance) P-C4' energy: -71.094 flat angles C4'-P-C4' energy: -83.424 flat angles P-C4'-P energy: -45.312 tors. eta vs tors. theta energy: -83.489 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1324.367750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.367750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.767750 (E_RNA) where: Base-Base interactions energy: -803.036 where: short stacking energy: -332.311 Base-Backbone interact. energy: -2.754 local terms energy: -343.977448 where: bonds (distance) C4'-P energy: -61.997 bonds (distance) P-C4' energy: -57.564 flat angles C4'-P-C4' energy: -78.744 flat angles P-C4'-P energy: -57.949 tors. eta vs tors. theta energy: -87.723 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1227.345026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.345026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.745026 (E_RNA) where: Base-Base interactions energy: -770.721 where: short stacking energy: -324.350 Base-Backbone interact. energy: -1.034 local terms energy: -343.989926 where: bonds (distance) C4'-P energy: -63.699 bonds (distance) P-C4' energy: -72.827 flat angles C4'-P-C4' energy: -68.668 flat angles P-C4'-P energy: -48.380 tors. eta vs tors. theta energy: -90.416 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1268.058100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.058100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.858100 (E_RNA) where: Base-Base interactions energy: -801.095 where: short stacking energy: -334.962 Base-Backbone interact. energy: 0.854 local terms energy: -352.617189 where: bonds (distance) C4'-P energy: -63.314 bonds (distance) P-C4' energy: -66.172 flat angles C4'-P-C4' energy: -66.758 flat angles P-C4'-P energy: -55.943 tors. eta vs tors. theta energy: -100.431 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1131.707840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.707840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.707840 (E_RNA) where: Base-Base interactions energy: -699.669 where: short stacking energy: -282.900 Base-Backbone interact. energy: 0.911 local terms energy: -315.949881 where: bonds (distance) C4'-P energy: -62.125 bonds (distance) P-C4' energy: -59.900 flat angles C4'-P-C4' energy: -63.795 flat angles P-C4'-P energy: -53.983 tors. eta vs tors. theta energy: -76.147 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1027.719421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.719421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.319421 (E_RNA) where: Base-Base interactions energy: -580.771 where: short stacking energy: -253.904 Base-Backbone interact. energy: 0.829 local terms energy: -271.377448 where: bonds (distance) C4'-P energy: -51.872 bonds (distance) P-C4' energy: -66.790 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -59.022 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -982.732532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.732532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.332532 (E_RNA) where: Base-Base interactions energy: -549.056 where: short stacking energy: -237.987 Base-Backbone interact. energy: -1.113 local terms energy: -292.163259 where: bonds (distance) C4'-P energy: -55.344 bonds (distance) P-C4' energy: -61.024 flat angles C4'-P-C4' energy: -69.429 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -65.426 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -916.591833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.591833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.391833 (E_RNA) where: Base-Base interactions energy: -498.429 where: short stacking energy: -213.344 Base-Backbone interact. energy: -0.812 local terms energy: -284.150303 where: bonds (distance) C4'-P energy: -64.218 bonds (distance) P-C4' energy: -69.472 flat angles C4'-P-C4' energy: -64.806 flat angles P-C4'-P energy: -44.215 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -867.928907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.928907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.528907 (E_RNA) where: Base-Base interactions energy: -496.324 where: short stacking energy: -222.779 Base-Backbone interact. energy: -4.229 local terms energy: -226.976671 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -61.206 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -44.853 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -725.694838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.694838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.094838 (E_RNA) where: Base-Base interactions energy: -394.633 where: short stacking energy: -174.739 Base-Backbone interact. energy: -0.628 local terms energy: -218.833235 where: bonds (distance) C4'-P energy: -50.827 bonds (distance) P-C4' energy: -56.414 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1347.277405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.277405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.077405 (E_RNA) where: Base-Base interactions energy: -816.281 where: short stacking energy: -344.388 Base-Backbone interact. energy: 1.680 local terms energy: -354.477373 where: bonds (distance) C4'-P energy: -65.088 bonds (distance) P-C4' energy: -70.430 flat angles C4'-P-C4' energy: -79.854 flat angles P-C4'-P energy: -54.949 tors. eta vs tors. theta energy: -84.156 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1290.666206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.666206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.466206 (E_RNA) where: Base-Base interactions energy: -778.450 where: short stacking energy: -312.294 Base-Backbone interact. energy: -0.296 local terms energy: -333.720316 where: bonds (distance) C4'-P energy: -68.666 bonds (distance) P-C4' energy: -63.858 flat angles C4'-P-C4' energy: -64.972 flat angles P-C4'-P energy: -53.132 tors. eta vs tors. theta energy: -83.093 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1272.920529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.920529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.320529 (E_RNA) where: Base-Base interactions energy: -812.229 where: short stacking energy: -337.847 Base-Backbone interact. energy: 3.977 local terms energy: -353.068602 where: bonds (distance) C4'-P energy: -64.936 bonds (distance) P-C4' energy: -69.177 flat angles C4'-P-C4' energy: -74.568 flat angles P-C4'-P energy: -48.248 tors. eta vs tors. theta energy: -96.140 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1200.387548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.387548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.187548 (E_RNA) where: Base-Base interactions energy: -750.439 where: short stacking energy: -319.821 Base-Backbone interact. energy: -1.884 local terms energy: -332.865110 where: bonds (distance) C4'-P energy: -66.490 bonds (distance) P-C4' energy: -58.592 flat angles C4'-P-C4' energy: -70.283 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -102.380 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1166.936285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.936285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.736285 (E_RNA) where: Base-Base interactions energy: -734.285 where: short stacking energy: -298.332 Base-Backbone interact. energy: -0.194 local terms energy: -317.257049 where: bonds (distance) C4'-P energy: -57.953 bonds (distance) P-C4' energy: -56.183 flat angles C4'-P-C4' energy: -76.695 flat angles P-C4'-P energy: -42.877 tors. eta vs tors. theta energy: -83.548 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1054.882103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.882103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.882103 (E_RNA) where: Base-Base interactions energy: -581.594 where: short stacking energy: -256.178 Base-Backbone interact. energy: -1.910 local terms energy: -291.377749 where: bonds (distance) C4'-P energy: -58.502 bonds (distance) P-C4' energy: -60.864 flat angles C4'-P-C4' energy: -71.018 flat angles P-C4'-P energy: -41.970 tors. eta vs tors. theta energy: -59.024 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -951.842236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.842236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.642236 (E_RNA) where: Base-Base interactions energy: -514.065 where: short stacking energy: -233.944 Base-Backbone interact. energy: -1.991 local terms energy: -293.586733 where: bonds (distance) C4'-P energy: -64.223 bonds (distance) P-C4' energy: -56.557 flat angles C4'-P-C4' energy: -68.230 flat angles P-C4'-P energy: -43.108 tors. eta vs tors. theta energy: -61.469 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -903.186518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.186518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.786518 (E_RNA) where: Base-Base interactions energy: -493.726 where: short stacking energy: -223.055 Base-Backbone interact. energy: -0.986 local terms energy: -268.074411 where: bonds (distance) C4'-P energy: -63.817 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -60.457 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -57.679 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -841.784472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.784472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.384472 (E_RNA) where: Base-Base interactions energy: -462.946 where: short stacking energy: -212.400 Base-Backbone interact. energy: -1.762 local terms energy: -236.676377 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -65.488 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -714.948963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.948963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.148963 (E_RNA) where: Base-Base interactions energy: -384.104 where: short stacking energy: -158.896 Base-Backbone interact. energy: 3.727 local terms energy: -224.771252 where: bonds (distance) C4'-P energy: -65.395 bonds (distance) P-C4' energy: -57.046 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -25.865 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1346.511304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.511304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.911304 (E_RNA) where: Base-Base interactions energy: -815.458 where: short stacking energy: -317.010 Base-Backbone interact. energy: -0.781 local terms energy: -355.672330 where: bonds (distance) C4'-P energy: -69.566 bonds (distance) P-C4' energy: -64.972 flat angles C4'-P-C4' energy: -77.932 flat angles P-C4'-P energy: -58.001 tors. eta vs tors. theta energy: -85.201 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1321.139832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.139832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.139832 (E_RNA) where: Base-Base interactions energy: -802.497 where: short stacking energy: -333.270 Base-Backbone interact. energy: 0.510 local terms energy: -339.152065 where: bonds (distance) C4'-P energy: -69.179 bonds (distance) P-C4' energy: -62.743 flat angles C4'-P-C4' energy: -71.592 flat angles P-C4'-P energy: -44.890 tors. eta vs tors. theta energy: -90.747 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1267.164061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.164061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.564061 (E_RNA) where: Base-Base interactions energy: -806.596 where: short stacking energy: -337.649 Base-Backbone interact. energy: 2.856 local terms energy: -351.824481 where: bonds (distance) C4'-P energy: -63.805 bonds (distance) P-C4' energy: -61.084 flat angles C4'-P-C4' energy: -74.064 flat angles P-C4'-P energy: -52.327 tors. eta vs tors. theta energy: -100.545 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1216.213329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.213329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.413329 (E_RNA) where: Base-Base interactions energy: -760.267 where: short stacking energy: -321.619 Base-Backbone interact. energy: -1.897 local terms energy: -344.248731 where: bonds (distance) C4'-P energy: -65.296 bonds (distance) P-C4' energy: -62.562 flat angles C4'-P-C4' energy: -76.149 flat angles P-C4'-P energy: -51.492 tors. eta vs tors. theta energy: -88.750 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1138.889228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.889228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.489228 (E_RNA) where: Base-Base interactions energy: -677.650 where: short stacking energy: -287.030 Base-Backbone interact. energy: -2.236 local terms energy: -336.602817 where: bonds (distance) C4'-P energy: -60.008 bonds (distance) P-C4' energy: -76.066 flat angles C4'-P-C4' energy: -72.915 flat angles P-C4'-P energy: -47.210 tors. eta vs tors. theta energy: -80.404 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1101.986542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.986542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.386542 (E_RNA) where: Base-Base interactions energy: -616.028 where: short stacking energy: -258.472 Base-Backbone interact. energy: -0.655 local terms energy: -310.703218 where: bonds (distance) C4'-P energy: -66.465 bonds (distance) P-C4' energy: -70.644 flat angles C4'-P-C4' energy: -64.308 flat angles P-C4'-P energy: -40.597 tors. eta vs tors. theta energy: -68.690 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -938.516616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.516616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.916616 (E_RNA) where: Base-Base interactions energy: -515.811 where: short stacking energy: -236.808 Base-Backbone interact. energy: -0.019 local terms energy: -284.085946 where: bonds (distance) C4'-P energy: -60.714 bonds (distance) P-C4' energy: -63.604 flat angles C4'-P-C4' energy: -67.345 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -59.041 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -936.971451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.971451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.171451 (E_RNA) where: Base-Base interactions energy: -522.419 where: short stacking energy: -223.027 Base-Backbone interact. energy: 0.956 local terms energy: -260.708515 where: bonds (distance) C4'-P energy: -51.365 bonds (distance) P-C4' energy: -54.706 flat angles C4'-P-C4' energy: -63.997 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -53.954 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -856.150908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.150908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.950908 (E_RNA) where: Base-Base interactions energy: -472.110 where: short stacking energy: -173.507 Base-Backbone interact. energy: -1.148 local terms energy: -240.693144 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -60.797 flat angles C4'-P-C4' energy: -63.236 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -743.529971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.529971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.329971 (E_RNA) where: Base-Base interactions energy: -393.112 where: short stacking energy: -186.500 Base-Backbone interact. energy: 2.997 local terms energy: -238.215033 where: bonds (distance) C4'-P energy: -65.055 bonds (distance) P-C4' energy: -61.151 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1351.407627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.407627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.207627 (E_RNA) where: Base-Base interactions energy: -815.925 where: short stacking energy: -325.198 Base-Backbone interact. energy: -2.397 local terms energy: -354.885851 where: bonds (distance) C4'-P energy: -68.191 bonds (distance) P-C4' energy: -70.917 flat angles C4'-P-C4' energy: -73.849 flat angles P-C4'-P energy: -53.122 tors. eta vs tors. theta energy: -88.807 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1333.352662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.352662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.152662 (E_RNA) where: Base-Base interactions energy: -813.840 where: short stacking energy: -322.307 Base-Backbone interact. energy: 1.996 local terms energy: -343.308516 where: bonds (distance) C4'-P energy: -65.922 bonds (distance) P-C4' energy: -77.089 flat angles C4'-P-C4' energy: -72.306 flat angles P-C4'-P energy: -53.280 tors. eta vs tors. theta energy: -74.711 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1278.934882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.934882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.734882 (E_RNA) where: Base-Base interactions energy: -801.271 where: short stacking energy: -328.874 Base-Backbone interact. energy: 0.708 local terms energy: -363.172240 where: bonds (distance) C4'-P energy: -71.287 bonds (distance) P-C4' energy: -69.655 flat angles C4'-P-C4' energy: -66.795 flat angles P-C4'-P energy: -56.259 tors. eta vs tors. theta energy: -99.176 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1213.761764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.761764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.361764 (E_RNA) where: Base-Base interactions energy: -770.325 where: short stacking energy: -304.847 Base-Backbone interact. energy: -0.880 local terms energy: -329.156603 where: bonds (distance) C4'-P energy: -58.259 bonds (distance) P-C4' energy: -64.160 flat angles C4'-P-C4' energy: -75.172 flat angles P-C4'-P energy: -42.910 tors. eta vs tors. theta energy: -88.655 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1109.177489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.177489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.377489 (E_RNA) where: Base-Base interactions energy: -629.271 where: short stacking energy: -268.790 Base-Backbone interact. energy: 1.046 local terms energy: -308.152386 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -71.076 flat angles C4'-P-C4' energy: -67.920 flat angles P-C4'-P energy: -42.200 tors. eta vs tors. theta energy: -74.678 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1163.511814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.511814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.111814 (E_RNA) where: Base-Base interactions energy: -702.102 where: short stacking energy: -270.841 Base-Backbone interact. energy: -0.189 local terms energy: -320.820094 where: bonds (distance) C4'-P energy: -66.120 bonds (distance) P-C4' energy: -64.511 flat angles C4'-P-C4' energy: -61.395 flat angles P-C4'-P energy: -50.828 tors. eta vs tors. theta energy: -77.966 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -947.914738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.914738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.514738 (E_RNA) where: Base-Base interactions energy: -539.916 where: short stacking energy: -241.209 Base-Backbone interact. energy: -0.241 local terms energy: -258.358104 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -65.808 flat angles P-C4'-P energy: -43.063 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -919.328970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.328970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.928970 (E_RNA) where: Base-Base interactions energy: -487.137 where: short stacking energy: -226.961 Base-Backbone interact. energy: 0.220 local terms energy: -292.011685 where: bonds (distance) C4'-P energy: -61.315 bonds (distance) P-C4' energy: -64.257 flat angles C4'-P-C4' energy: -60.809 flat angles P-C4'-P energy: -46.058 tors. eta vs tors. theta energy: -59.573 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -895.972259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.972259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.972259 (E_RNA) where: Base-Base interactions energy: -499.841 where: short stacking energy: -204.962 Base-Backbone interact. energy: 0.341 local terms energy: -261.472176 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -61.252 flat angles C4'-P-C4' energy: -60.392 flat angles P-C4'-P energy: -45.124 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -699.251041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.251041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.251041 (E_RNA) where: Base-Base interactions energy: -347.372 where: short stacking energy: -145.208 Base-Backbone interact. energy: -2.365 local terms energy: -241.514027 where: bonds (distance) C4'-P energy: -57.187 bonds (distance) P-C4' energy: -55.591 flat angles C4'-P-C4' energy: -67.666 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -17.789 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1353.477053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.477053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.277053 (E_RNA) where: Base-Base interactions energy: -815.204 where: short stacking energy: -319.509 Base-Backbone interact. energy: -1.676 local terms energy: -358.396874 where: bonds (distance) C4'-P energy: -71.355 bonds (distance) P-C4' energy: -65.572 flat angles C4'-P-C4' energy: -71.450 flat angles P-C4'-P energy: -60.552 tors. eta vs tors. theta energy: -89.468 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1340.615028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.615028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.415028 (E_RNA) where: Base-Base interactions energy: -819.608 where: short stacking energy: -339.729 Base-Backbone interact. energy: -1.647 local terms energy: -341.159819 where: bonds (distance) C4'-P energy: -55.462 bonds (distance) P-C4' energy: -64.030 flat angles C4'-P-C4' energy: -79.418 flat angles P-C4'-P energy: -53.472 tors. eta vs tors. theta energy: -88.778 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1274.465375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.465375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.265375 (E_RNA) where: Base-Base interactions energy: -825.393 where: short stacking energy: -333.042 Base-Backbone interact. energy: 0.806 local terms energy: -334.678649 where: bonds (distance) C4'-P energy: -59.541 bonds (distance) P-C4' energy: -61.148 flat angles C4'-P-C4' energy: -75.297 flat angles P-C4'-P energy: -45.302 tors. eta vs tors. theta energy: -93.391 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1187.883664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.883664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.483664 (E_RNA) where: Base-Base interactions energy: -760.186 where: short stacking energy: -332.782 Base-Backbone interact. energy: 0.810 local terms energy: -315.108065 where: bonds (distance) C4'-P energy: -56.363 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -68.829 flat angles P-C4'-P energy: -52.451 tors. eta vs tors. theta energy: -84.866 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1144.355571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.355571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.355571 (E_RNA) where: Base-Base interactions energy: -629.477 where: short stacking energy: -278.320 Base-Backbone interact. energy: -1.505 local terms energy: -333.373414 where: bonds (distance) C4'-P energy: -59.529 bonds (distance) P-C4' energy: -68.940 flat angles C4'-P-C4' energy: -73.167 flat angles P-C4'-P energy: -54.057 tors. eta vs tors. theta energy: -77.680 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1162.653993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.653993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.653993 (E_RNA) where: Base-Base interactions energy: -725.571 where: short stacking energy: -280.611 Base-Backbone interact. energy: 4.705 local terms energy: -315.788521 where: bonds (distance) C4'-P energy: -57.201 bonds (distance) P-C4' energy: -63.237 flat angles C4'-P-C4' energy: -62.129 flat angles P-C4'-P energy: -52.187 tors. eta vs tors. theta energy: -81.034 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -985.115460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.115460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.115460 (E_RNA) where: Base-Base interactions energy: -551.924 where: short stacking energy: -252.193 Base-Backbone interact. energy: -0.676 local terms energy: -279.515499 where: bonds (distance) C4'-P energy: -60.086 bonds (distance) P-C4' energy: -57.424 flat angles C4'-P-C4' energy: -58.427 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -930.250458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.250458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.050458 (E_RNA) where: Base-Base interactions energy: -512.720 where: short stacking energy: -248.398 Base-Backbone interact. energy: -0.625 local terms energy: -274.705831 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -61.935 flat angles C4'-P-C4' energy: -59.129 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -63.359 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -851.622520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.622520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.022520 (E_RNA) where: Base-Base interactions energy: -462.390 where: short stacking energy: -204.881 Base-Backbone interact. energy: -0.932 local terms energy: -249.700634 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -65.436 flat angles P-C4'-P energy: -45.914 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -729.750619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.750619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.550619 (E_RNA) where: Base-Base interactions energy: -374.257 where: short stacking energy: -160.741 Base-Backbone interact. energy: -1.102 local terms energy: -239.192130 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -64.037 flat angles C4'-P-C4' energy: -71.474 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -23.842 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1364.516048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.516048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.116048 (E_RNA) where: Base-Base interactions energy: -842.247 where: short stacking energy: -327.025 Base-Backbone interact. energy: -0.846 local terms energy: -345.023319 where: bonds (distance) C4'-P energy: -63.089 bonds (distance) P-C4' energy: -59.257 flat angles C4'-P-C4' energy: -80.324 flat angles P-C4'-P energy: -56.756 tors. eta vs tors. theta energy: -85.597 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1304.333176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.333176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.933176 (E_RNA) where: Base-Base interactions energy: -816.852 where: short stacking energy: -325.729 Base-Backbone interact. energy: -1.045 local terms energy: -310.036456 where: bonds (distance) C4'-P energy: -68.690 bonds (distance) P-C4' energy: -53.239 flat angles C4'-P-C4' energy: -56.647 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -90.290 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1279.817464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.817464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.417464 (E_RNA) where: Base-Base interactions energy: -809.465 where: short stacking energy: -325.823 Base-Backbone interact. energy: 0.363 local terms energy: -357.314661 where: bonds (distance) C4'-P energy: -68.775 bonds (distance) P-C4' energy: -68.195 flat angles C4'-P-C4' energy: -73.921 flat angles P-C4'-P energy: -55.370 tors. eta vs tors. theta energy: -91.054 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1209.834548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.834548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.634548 (E_RNA) where: Base-Base interactions energy: -753.012 where: short stacking energy: -331.506 Base-Backbone interact. energy: -0.987 local terms energy: -340.635616 where: bonds (distance) C4'-P energy: -60.454 bonds (distance) P-C4' energy: -61.288 flat angles C4'-P-C4' energy: -73.925 flat angles P-C4'-P energy: -51.292 tors. eta vs tors. theta energy: -93.677 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1199.730775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.730775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.130775 (E_RNA) where: Base-Base interactions energy: -728.924 where: short stacking energy: -289.025 Base-Backbone interact. energy: -0.756 local terms energy: -331.450424 where: bonds (distance) C4'-P energy: -60.156 bonds (distance) P-C4' energy: -62.245 flat angles C4'-P-C4' energy: -78.451 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -89.289 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1084.958854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.958854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.358854 (E_RNA) where: Base-Base interactions energy: -603.734 where: short stacking energy: -261.468 Base-Backbone interact. energy: -1.449 local terms energy: -305.175269 where: bonds (distance) C4'-P energy: -63.756 bonds (distance) P-C4' energy: -71.326 flat angles C4'-P-C4' energy: -63.714 flat angles P-C4'-P energy: -38.087 tors. eta vs tors. theta energy: -68.292 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -954.743423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.743423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.543423 (E_RNA) where: Base-Base interactions energy: -525.288 where: short stacking energy: -232.717 Base-Backbone interact. energy: -1.977 local terms energy: -276.278771 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -66.341 flat angles C4'-P-C4' energy: -66.816 flat angles P-C4'-P energy: -39.509 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -917.469177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.469177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.869177 (E_RNA) where: Base-Base interactions energy: -505.836 where: short stacking energy: -227.581 Base-Backbone interact. energy: -0.459 local terms energy: -272.574265 where: bonds (distance) C4'-P energy: -62.033 bonds (distance) P-C4' energy: -60.808 flat angles C4'-P-C4' energy: -58.113 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -57.522 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -825.742950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.742950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.942950 (E_RNA) where: Base-Base interactions energy: -454.611 where: short stacking energy: -201.121 Base-Backbone interact. energy: 0.746 local terms energy: -235.078342 where: bonds (distance) C4'-P energy: -58.699 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -64.363 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -717.700730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.700730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.500730 (E_RNA) where: Base-Base interactions energy: -374.997 where: short stacking energy: -162.751 Base-Backbone interact. energy: -1.656 local terms energy: -225.847648 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -59.619 flat angles C4'-P-C4' energy: -58.262 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -27.937 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1358.473648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.473648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.873648 (E_RNA) where: Base-Base interactions energy: -827.575 where: short stacking energy: -320.173 Base-Backbone interact. energy: -1.491 local terms energy: -354.807096 where: bonds (distance) C4'-P energy: -78.940 bonds (distance) P-C4' energy: -63.029 flat angles C4'-P-C4' energy: -73.906 flat angles P-C4'-P energy: -46.103 tors. eta vs tors. theta energy: -92.829 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1314.540422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.540422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.540422 (E_RNA) where: Base-Base interactions energy: -803.244 where: short stacking energy: -331.002 Base-Backbone interact. energy: 2.050 local terms energy: -333.347000 where: bonds (distance) C4'-P energy: -63.873 bonds (distance) P-C4' energy: -69.718 flat angles C4'-P-C4' energy: -71.668 flat angles P-C4'-P energy: -45.033 tors. eta vs tors. theta energy: -83.056 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1284.361685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.361685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.561685 (E_RNA) where: Base-Base interactions energy: -819.198 where: short stacking energy: -332.990 Base-Backbone interact. energy: -0.580 local terms energy: -354.783518 where: bonds (distance) C4'-P energy: -57.928 bonds (distance) P-C4' energy: -67.051 flat angles C4'-P-C4' energy: -75.433 flat angles P-C4'-P energy: -52.601 tors. eta vs tors. theta energy: -101.770 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1234.994648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.994648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.194648 (E_RNA) where: Base-Base interactions energy: -773.225 where: short stacking energy: -291.704 Base-Backbone interact. energy: -1.407 local terms energy: -314.562417 where: bonds (distance) C4'-P energy: -57.437 bonds (distance) P-C4' energy: -62.462 flat angles C4'-P-C4' energy: -70.661 flat angles P-C4'-P energy: -38.045 tors. eta vs tors. theta energy: -85.957 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1194.502726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.502726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.102726 (E_RNA) where: Base-Base interactions energy: -752.117 where: short stacking energy: -299.609 Base-Backbone interact. energy: -0.487 local terms energy: -328.498505 where: bonds (distance) C4'-P energy: -53.215 bonds (distance) P-C4' energy: -70.060 flat angles C4'-P-C4' energy: -70.024 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -92.350 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1094.145151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.145151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.145151 (E_RNA) where: Base-Base interactions energy: -613.396 where: short stacking energy: -272.277 Base-Backbone interact. energy: 2.062 local terms energy: -311.810788 where: bonds (distance) C4'-P energy: -54.043 bonds (distance) P-C4' energy: -63.524 flat angles C4'-P-C4' energy: -74.374 flat angles P-C4'-P energy: -48.278 tors. eta vs tors. theta energy: -71.592 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -931.723921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.723921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.123921 (E_RNA) where: Base-Base interactions energy: -508.002 where: short stacking energy: -199.556 Base-Backbone interact. energy: -0.763 local terms energy: -284.359069 where: bonds (distance) C4'-P energy: -67.425 bonds (distance) P-C4' energy: -67.870 flat angles C4'-P-C4' energy: -63.955 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -916.564076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.564076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.364076 (E_RNA) where: Base-Base interactions energy: -527.655 where: short stacking energy: -211.261 Base-Backbone interact. energy: -0.553 local terms energy: -246.156511 where: bonds (distance) C4'-P energy: -53.859 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -66.073 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -815.204535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.204535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.404535 (E_RNA) where: Base-Base interactions energy: -413.677 where: short stacking energy: -183.047 Base-Backbone interact. energy: -1.031 local terms energy: -263.696522 where: bonds (distance) C4'-P energy: -56.759 bonds (distance) P-C4' energy: -67.869 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -728.866667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.866667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.466667 (E_RNA) where: Base-Base interactions energy: -394.993 where: short stacking energy: -180.006 Base-Backbone interact. energy: -0.789 local terms energy: -219.684446 where: bonds (distance) C4'-P energy: -51.652 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1351.861868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.861868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.661868 (E_RNA) where: Base-Base interactions energy: -838.969 where: short stacking energy: -323.894 Base-Backbone interact. energy: -1.465 local terms energy: -333.227010 where: bonds (distance) C4'-P energy: -70.492 bonds (distance) P-C4' energy: -59.111 flat angles C4'-P-C4' energy: -68.714 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -90.850 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1342.208853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.208853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.608853 (E_RNA) where: Base-Base interactions energy: -825.686 where: short stacking energy: -328.370 Base-Backbone interact. energy: -2.873 local terms energy: -339.049534 where: bonds (distance) C4'-P energy: -71.021 bonds (distance) P-C4' energy: -62.699 flat angles C4'-P-C4' energy: -72.306 flat angles P-C4'-P energy: -47.670 tors. eta vs tors. theta energy: -85.354 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1275.664892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.664892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.064892 (E_RNA) where: Base-Base interactions energy: -794.359 where: short stacking energy: -330.036 Base-Backbone interact. energy: 0.979 local terms energy: -370.685817 where: bonds (distance) C4'-P energy: -65.159 bonds (distance) P-C4' energy: -74.011 flat angles C4'-P-C4' energy: -73.308 flat angles P-C4'-P energy: -52.367 tors. eta vs tors. theta energy: -105.841 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1258.528431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.528431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.128431 (E_RNA) where: Base-Base interactions energy: -768.725 where: short stacking energy: -305.483 Base-Backbone interact. energy: -0.287 local terms energy: -349.116392 where: bonds (distance) C4'-P energy: -62.089 bonds (distance) P-C4' energy: -67.975 flat angles C4'-P-C4' energy: -75.912 flat angles P-C4'-P energy: -56.521 tors. eta vs tors. theta energy: -86.619 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1172.704733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.704733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.304733 (E_RNA) where: Base-Base interactions energy: -752.003 where: short stacking energy: -302.714 Base-Backbone interact. energy: -0.545 local terms energy: -306.756494 where: bonds (distance) C4'-P energy: -48.530 bonds (distance) P-C4' energy: -61.849 flat angles C4'-P-C4' energy: -65.394 flat angles P-C4'-P energy: -39.654 tors. eta vs tors. theta energy: -91.330 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1090.055740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.055740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.855740 (E_RNA) where: Base-Base interactions energy: -615.057 where: short stacking energy: -261.930 Base-Backbone interact. energy: -0.910 local terms energy: -304.888206 where: bonds (distance) C4'-P energy: -63.006 bonds (distance) P-C4' energy: -56.938 flat angles C4'-P-C4' energy: -68.924 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -77.373 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -991.153785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.153785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.753785 (E_RNA) where: Base-Base interactions energy: -563.918 where: short stacking energy: -248.739 Base-Backbone interact. energy: -0.552 local terms energy: -268.284449 where: bonds (distance) C4'-P energy: -51.820 bonds (distance) P-C4' energy: -56.339 flat angles C4'-P-C4' energy: -65.032 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -59.163 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -948.014056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.014056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.814056 (E_RNA) where: Base-Base interactions energy: -542.173 where: short stacking energy: -212.889 Base-Backbone interact. energy: -1.691 local terms energy: -261.950395 where: bonds (distance) C4'-P energy: -53.926 bonds (distance) P-C4' energy: -62.511 flat angles C4'-P-C4' energy: -58.126 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -59.855 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -813.271644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.271644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.671644 (E_RNA) where: Base-Base interactions energy: -479.445 where: short stacking energy: -188.909 Base-Backbone interact. energy: 0.205 local terms energy: -195.431354 where: bonds (distance) C4'-P energy: -52.598 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -701.163962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.163962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.563962 (E_RNA) where: Base-Base interactions energy: -357.776 where: short stacking energy: -159.231 Base-Backbone interact. energy: -0.969 local terms energy: -230.819701 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -69.066 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -18.110 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1360.677187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.677187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.477187 (E_RNA) where: Base-Base interactions energy: -814.495 where: short stacking energy: -334.389 Base-Backbone interact. energy: -2.486 local terms energy: -365.496024 where: bonds (distance) C4'-P energy: -70.880 bonds (distance) P-C4' energy: -64.455 flat angles C4'-P-C4' energy: -79.705 flat angles P-C4'-P energy: -56.543 tors. eta vs tors. theta energy: -93.913 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1349.826160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.826160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.626160 (E_RNA) where: Base-Base interactions energy: -813.027 where: short stacking energy: -323.568 Base-Backbone interact. energy: -0.132 local terms energy: -358.466834 where: bonds (distance) C4'-P energy: -70.844 bonds (distance) P-C4' energy: -70.243 flat angles C4'-P-C4' energy: -67.202 flat angles P-C4'-P energy: -55.498 tors. eta vs tors. theta energy: -94.680 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1266.743363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.743363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.543363 (E_RNA) where: Base-Base interactions energy: -813.459 where: short stacking energy: -324.418 Base-Backbone interact. energy: 2.269 local terms energy: -340.352653 where: bonds (distance) C4'-P energy: -60.639 bonds (distance) P-C4' energy: -71.399 flat angles C4'-P-C4' energy: -80.153 flat angles P-C4'-P energy: -39.895 tors. eta vs tors. theta energy: -88.267 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1215.225021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.225021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.625021 (E_RNA) where: Base-Base interactions energy: -748.574 where: short stacking energy: -307.469 Base-Backbone interact. energy: -2.317 local terms energy: -352.733238 where: bonds (distance) C4'-P energy: -71.874 bonds (distance) P-C4' energy: -64.709 flat angles C4'-P-C4' energy: -74.119 flat angles P-C4'-P energy: -44.487 tors. eta vs tors. theta energy: -97.544 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1228.508727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.508727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.908727 (E_RNA) where: Base-Base interactions energy: -755.201 where: short stacking energy: -278.348 Base-Backbone interact. energy: 0.332 local terms energy: -326.039076 where: bonds (distance) C4'-P energy: -55.884 bonds (distance) P-C4' energy: -72.832 flat angles C4'-P-C4' energy: -71.503 flat angles P-C4'-P energy: -41.297 tors. eta vs tors. theta energy: -84.522 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1111.217029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.217029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.817029 (E_RNA) where: Base-Base interactions energy: -637.303 where: short stacking energy: -289.694 Base-Backbone interact. energy: -1.701 local terms energy: -295.812660 where: bonds (distance) C4'-P energy: -59.694 bonds (distance) P-C4' energy: -51.841 flat angles C4'-P-C4' energy: -58.287 flat angles P-C4'-P energy: -43.486 tors. eta vs tors. theta energy: -82.504 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1021.504984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.504984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.504984 (E_RNA) where: Base-Base interactions energy: -570.437 where: short stacking energy: -242.829 Base-Backbone interact. energy: -0.900 local terms energy: -288.167827 where: bonds (distance) C4'-P energy: -55.551 bonds (distance) P-C4' energy: -68.599 flat angles C4'-P-C4' energy: -61.124 flat angles P-C4'-P energy: -43.140 tors. eta vs tors. theta energy: -59.753 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -955.374109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.374109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.374109 (E_RNA) where: Base-Base interactions energy: -548.469 where: short stacking energy: -222.795 Base-Backbone interact. energy: -1.963 local terms energy: -260.942350 where: bonds (distance) C4'-P energy: -58.403 bonds (distance) P-C4' energy: -52.647 flat angles C4'-P-C4' energy: -58.368 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -57.305 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -830.004913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.004913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.604913 (E_RNA) where: Base-Base interactions energy: -446.097 where: short stacking energy: -196.752 Base-Backbone interact. energy: -1.063 local terms energy: -242.444728 where: bonds (distance) C4'-P energy: -52.201 bonds (distance) P-C4' energy: -63.937 flat angles C4'-P-C4' energy: -67.612 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -715.268371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.268371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.468371 (E_RNA) where: Base-Base interactions energy: -370.190 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.749 local terms energy: -234.529554 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -55.877 flat angles C4'-P-C4' energy: -65.180 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1367.084006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.084006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.884006 (E_RNA) where: Base-Base interactions energy: -833.918 where: short stacking energy: -326.953 Base-Backbone interact. energy: -2.292 local terms energy: -352.674402 where: bonds (distance) C4'-P energy: -69.835 bonds (distance) P-C4' energy: -74.509 flat angles C4'-P-C4' energy: -72.743 flat angles P-C4'-P energy: -47.888 tors. eta vs tors. theta energy: -87.700 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1341.638766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.638766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.238766 (E_RNA) where: Base-Base interactions energy: -812.234 where: short stacking energy: -331.833 Base-Backbone interact. energy: 1.043 local terms energy: -354.047803 where: bonds (distance) C4'-P energy: -69.481 bonds (distance) P-C4' energy: -62.307 flat angles C4'-P-C4' energy: -70.050 flat angles P-C4'-P energy: -56.668 tors. eta vs tors. theta energy: -95.543 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1238.202951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.202951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.802951 (E_RNA) where: Base-Base interactions energy: -774.407 where: short stacking energy: -306.090 Base-Backbone interact. energy: -2.652 local terms energy: -347.744098 where: bonds (distance) C4'-P energy: -67.403 bonds (distance) P-C4' energy: -69.302 flat angles C4'-P-C4' energy: -67.824 flat angles P-C4'-P energy: -49.045 tors. eta vs tors. theta energy: -94.170 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1211.677851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.677851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.077851 (E_RNA) where: Base-Base interactions energy: -753.010 where: short stacking energy: -316.115 Base-Backbone interact. energy: -0.162 local terms energy: -346.905976 where: bonds (distance) C4'-P energy: -58.735 bonds (distance) P-C4' energy: -67.062 flat angles C4'-P-C4' energy: -79.478 flat angles P-C4'-P energy: -48.510 tors. eta vs tors. theta energy: -93.120 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1206.925654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.925654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.925654 (E_RNA) where: Base-Base interactions energy: -752.963 where: short stacking energy: -296.546 Base-Backbone interact. energy: 2.483 local terms energy: -312.445621 where: bonds (distance) C4'-P energy: -58.872 bonds (distance) P-C4' energy: -61.972 flat angles C4'-P-C4' energy: -65.010 flat angles P-C4'-P energy: -50.841 tors. eta vs tors. theta energy: -75.752 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1091.418304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.418304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.018304 (E_RNA) where: Base-Base interactions energy: -611.241 where: short stacking energy: -255.055 Base-Backbone interact. energy: -0.646 local terms energy: -303.131623 where: bonds (distance) C4'-P energy: -61.918 bonds (distance) P-C4' energy: -53.769 flat angles C4'-P-C4' energy: -69.560 flat angles P-C4'-P energy: -45.331 tors. eta vs tors. theta energy: -72.554 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1041.799149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.799149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.399149 (E_RNA) where: Base-Base interactions energy: -595.668 where: short stacking energy: -260.261 Base-Backbone interact. energy: -0.580 local terms energy: -278.151057 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -66.273 flat angles C4'-P-C4' energy: -56.988 flat angles P-C4'-P energy: -42.999 tors. eta vs tors. theta energy: -63.866 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -949.705148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.705148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.105148 (E_RNA) where: Base-Base interactions energy: -513.725 where: short stacking energy: -228.623 Base-Backbone interact. energy: -0.279 local terms energy: -297.100575 where: bonds (distance) C4'-P energy: -62.694 bonds (distance) P-C4' energy: -56.563 flat angles C4'-P-C4' energy: -65.441 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -73.833 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -873.022483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.022483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.222483 (E_RNA) where: Base-Base interactions energy: -492.792 where: short stacking energy: -203.863 Base-Backbone interact. energy: -0.434 local terms energy: -242.997165 where: bonds (distance) C4'-P energy: -57.264 bonds (distance) P-C4' energy: -56.508 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -726.638395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.638395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.638395 (E_RNA) where: Base-Base interactions energy: -377.295 where: short stacking energy: -173.623 Base-Backbone interact. energy: -1.608 local terms energy: -239.735864 where: bonds (distance) C4'-P energy: -51.808 bonds (distance) P-C4' energy: -62.536 flat angles C4'-P-C4' energy: -64.588 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1373.846694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.846694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.646694 (E_RNA) where: Base-Base interactions energy: -850.220 where: short stacking energy: -327.332 Base-Backbone interact. energy: -3.303 local terms energy: -342.124512 where: bonds (distance) C4'-P energy: -71.776 bonds (distance) P-C4' energy: -65.249 flat angles C4'-P-C4' energy: -73.410 flat angles P-C4'-P energy: -48.805 tors. eta vs tors. theta energy: -82.885 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1331.843656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.843656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.643656 (E_RNA) where: Base-Base interactions energy: -812.259 where: short stacking energy: -326.546 Base-Backbone interact. energy: -2.020 local terms energy: -339.365084 where: bonds (distance) C4'-P energy: -61.816 bonds (distance) P-C4' energy: -59.639 flat angles C4'-P-C4' energy: -75.513 flat angles P-C4'-P energy: -47.458 tors. eta vs tors. theta energy: -94.939 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1220.007370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.007370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.807370 (E_RNA) where: Base-Base interactions energy: -767.919 where: short stacking energy: -309.456 Base-Backbone interact. energy: -2.704 local terms energy: -334.184409 where: bonds (distance) C4'-P energy: -62.677 bonds (distance) P-C4' energy: -71.559 flat angles C4'-P-C4' energy: -63.679 flat angles P-C4'-P energy: -50.504 tors. eta vs tors. theta energy: -85.765 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1248.247003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.247003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.047003 (E_RNA) where: Base-Base interactions energy: -790.441 where: short stacking energy: -294.382 Base-Backbone interact. energy: 0.569 local terms energy: -316.174593 where: bonds (distance) C4'-P energy: -61.891 bonds (distance) P-C4' energy: -64.107 flat angles C4'-P-C4' energy: -68.264 flat angles P-C4'-P energy: -47.176 tors. eta vs tors. theta energy: -74.737 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1199.855073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.855073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.455073 (E_RNA) where: Base-Base interactions energy: -753.605 where: short stacking energy: -325.645 Base-Backbone interact. energy: 1.813 local terms energy: -334.663857 where: bonds (distance) C4'-P energy: -61.359 bonds (distance) P-C4' energy: -63.878 flat angles C4'-P-C4' energy: -68.969 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -100.253 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1084.151910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.151910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.351910 (E_RNA) where: Base-Base interactions energy: -622.337 where: short stacking energy: -253.850 Base-Backbone interact. energy: -2.310 local terms energy: -286.704893 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -67.214 flat angles C4'-P-C4' energy: -73.530 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -59.221 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1049.621368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.621368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.621368 (E_RNA) where: Base-Base interactions energy: -598.426 where: short stacking energy: -251.590 Base-Backbone interact. energy: -1.279 local terms energy: -269.916618 where: bonds (distance) C4'-P energy: -51.694 bonds (distance) P-C4' energy: -58.107 flat angles C4'-P-C4' energy: -64.527 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -63.826 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -927.442816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.442816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.242816 (E_RNA) where: Base-Base interactions energy: -521.369 where: short stacking energy: -230.434 Base-Backbone interact. energy: -0.135 local terms energy: -272.738495 where: bonds (distance) C4'-P energy: -50.825 bonds (distance) P-C4' energy: -58.734 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -61.695 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -866.143031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.143031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.743031 (E_RNA) where: Base-Base interactions energy: -478.647 where: short stacking energy: -202.048 Base-Backbone interact. energy: -0.412 local terms energy: -246.683713 where: bonds (distance) C4'-P energy: -50.618 bonds (distance) P-C4' energy: -59.177 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -747.347989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.347989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.347989 (E_RNA) where: Base-Base interactions energy: -410.599 where: short stacking energy: -187.321 Base-Backbone interact. energy: -2.898 local terms energy: -225.851682 where: bonds (distance) C4'-P energy: -52.340 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -54.295 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1380.550511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.550511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.550511 (E_RNA) where: Base-Base interactions energy: -841.197 where: short stacking energy: -324.696 Base-Backbone interact. energy: -3.760 local terms energy: -355.593531 where: bonds (distance) C4'-P energy: -65.524 bonds (distance) P-C4' energy: -72.412 flat angles C4'-P-C4' energy: -78.369 flat angles P-C4'-P energy: -50.578 tors. eta vs tors. theta energy: -88.710 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1353.810761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.810761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.610761 (E_RNA) where: Base-Base interactions energy: -825.434 where: short stacking energy: -343.928 Base-Backbone interact. energy: 0.661 local terms energy: -350.837880 where: bonds (distance) C4'-P energy: -59.691 bonds (distance) P-C4' energy: -63.794 flat angles C4'-P-C4' energy: -73.504 flat angles P-C4'-P energy: -61.921 tors. eta vs tors. theta energy: -91.928 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1217.214134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.214134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.814134 (E_RNA) where: Base-Base interactions energy: -768.662 where: short stacking energy: -308.325 Base-Backbone interact. energy: -0.166 local terms energy: -334.985943 where: bonds (distance) C4'-P energy: -59.896 bonds (distance) P-C4' energy: -57.374 flat angles C4'-P-C4' energy: -70.813 flat angles P-C4'-P energy: -56.987 tors. eta vs tors. theta energy: -89.915 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1263.091716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.091716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.091716 (E_RNA) where: Base-Base interactions energy: -805.454 where: short stacking energy: -319.719 Base-Backbone interact. energy: -2.189 local terms energy: -311.448252 where: bonds (distance) C4'-P energy: -53.510 bonds (distance) P-C4' energy: -57.837 flat angles C4'-P-C4' energy: -72.487 flat angles P-C4'-P energy: -41.482 tors. eta vs tors. theta energy: -86.131 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1204.732778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.732778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.332778 (E_RNA) where: Base-Base interactions energy: -748.477 where: short stacking energy: -301.743 Base-Backbone interact. energy: 0.489 local terms energy: -343.344661 where: bonds (distance) C4'-P energy: -63.003 bonds (distance) P-C4' energy: -55.114 flat angles C4'-P-C4' energy: -78.916 flat angles P-C4'-P energy: -55.388 tors. eta vs tors. theta energy: -90.924 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1063.186241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.186241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.986241 (E_RNA) where: Base-Base interactions energy: -628.804 where: short stacking energy: -261.789 Base-Backbone interact. energy: 1.074 local terms energy: -257.257037 where: bonds (distance) C4'-P energy: -58.188 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -64.064 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -54.870 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1059.805963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.805963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.805963 (E_RNA) where: Base-Base interactions energy: -594.676 where: short stacking energy: -255.784 Base-Backbone interact. energy: 1.733 local terms energy: -286.862788 where: bonds (distance) C4'-P energy: -62.850 bonds (distance) P-C4' energy: -64.279 flat angles C4'-P-C4' energy: -69.079 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -58.903 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -978.221320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.221320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.221320 (E_RNA) where: Base-Base interactions energy: -556.873 where: short stacking energy: -231.612 Base-Backbone interact. energy: -3.097 local terms energy: -247.251542 where: bonds (distance) C4'-P energy: -56.502 bonds (distance) P-C4' energy: -58.327 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -883.518439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.518439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.318439 (E_RNA) where: Base-Base interactions energy: -483.803 where: short stacking energy: -203.022 Base-Backbone interact. energy: -1.275 local terms energy: -256.239783 where: bonds (distance) C4'-P energy: -55.743 bonds (distance) P-C4' energy: -61.720 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -711.968224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.968224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.568224 (E_RNA) where: Base-Base interactions energy: -354.005 where: short stacking energy: -152.166 Base-Backbone interact. energy: 0.063 local terms energy: -244.626263 where: bonds (distance) C4'-P energy: -54.687 bonds (distance) P-C4' energy: -72.809 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1370.195534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.195534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.195534 (E_RNA) where: Base-Base interactions energy: -846.698 where: short stacking energy: -330.598 Base-Backbone interact. energy: -4.637 local terms energy: -338.860985 where: bonds (distance) C4'-P energy: -66.314 bonds (distance) P-C4' energy: -58.968 flat angles C4'-P-C4' energy: -73.993 flat angles P-C4'-P energy: -46.770 tors. eta vs tors. theta energy: -92.815 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1332.951481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.951481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.551481 (E_RNA) where: Base-Base interactions energy: -814.361 where: short stacking energy: -340.847 Base-Backbone interact. energy: 3.065 local terms energy: -345.255305 where: bonds (distance) C4'-P energy: -67.221 bonds (distance) P-C4' energy: -66.194 flat angles C4'-P-C4' energy: -73.414 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -96.575 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1207.066200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.066200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.666200 (E_RNA) where: Base-Base interactions energy: -783.831 where: short stacking energy: -316.134 Base-Backbone interact. energy: 3.256 local terms energy: -313.091257 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -63.458 flat angles C4'-P-C4' energy: -68.350 flat angles P-C4'-P energy: -45.156 tors. eta vs tors. theta energy: -86.186 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1240.254708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.254708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.254708 (E_RNA) where: Base-Base interactions energy: -781.504 where: short stacking energy: -324.029 Base-Backbone interact. energy: 1.796 local terms energy: -352.546116 where: bonds (distance) C4'-P energy: -69.586 bonds (distance) P-C4' energy: -59.977 flat angles C4'-P-C4' energy: -76.330 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -106.819 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1245.501944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.501944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.301944 (E_RNA) where: Base-Base interactions energy: -801.979 where: short stacking energy: -300.992 Base-Backbone interact. energy: -1.335 local terms energy: -299.987914 where: bonds (distance) C4'-P energy: -61.016 bonds (distance) P-C4' energy: -55.575 flat angles C4'-P-C4' energy: -62.032 flat angles P-C4'-P energy: -38.641 tors. eta vs tors. theta energy: -82.724 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1039.662416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.662416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.262416 (E_RNA) where: Base-Base interactions energy: -566.837 where: short stacking energy: -236.674 Base-Backbone interact. energy: -0.435 local terms energy: -295.991267 where: bonds (distance) C4'-P energy: -54.992 bonds (distance) P-C4' energy: -65.453 flat angles C4'-P-C4' energy: -68.141 flat angles P-C4'-P energy: -42.538 tors. eta vs tors. theta energy: -64.867 Dist. restrs. and SS energy: -176.400 (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: 163 Temperature: 1.200000 Total energy: -1056.456113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.456113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.856113 (E_RNA) where: Base-Base interactions energy: -607.643 where: short stacking energy: -262.151 Base-Backbone interact. energy: 1.232 local terms energy: -284.444919 where: bonds (distance) C4'-P energy: -49.018 bonds (distance) P-C4' energy: -67.493 flat angles C4'-P-C4' energy: -60.378 flat angles P-C4'-P energy: -41.704 tors. eta vs tors. theta energy: -65.852 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1002.602127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.602127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.802127 (E_RNA) where: Base-Base interactions energy: -562.094 where: short stacking energy: -241.804 Base-Backbone interact. energy: -0.163 local terms energy: -267.544375 where: bonds (distance) C4'-P energy: -54.559 bonds (distance) P-C4' energy: -55.922 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -64.004 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -896.356279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.356279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.156279 (E_RNA) where: Base-Base interactions energy: -493.207 where: short stacking energy: -204.496 Base-Backbone interact. energy: 0.493 local terms energy: -261.442767 where: bonds (distance) C4'-P energy: -63.020 bonds (distance) P-C4' energy: -65.290 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -752.732994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.732994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.132994 (E_RNA) where: Base-Base interactions energy: -419.670 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.623 local terms energy: -220.840209 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -69.808 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -30.106 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1372.351052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.351052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.951052 (E_RNA) where: Base-Base interactions energy: -837.750 where: short stacking energy: -344.297 Base-Backbone interact. energy: -0.585 local terms energy: -357.616286 where: bonds (distance) C4'-P energy: -71.036 bonds (distance) P-C4' energy: -64.001 flat angles C4'-P-C4' energy: -69.072 flat angles P-C4'-P energy: -53.619 tors. eta vs tors. theta energy: -99.889 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1335.094496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.094496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.094496 (E_RNA) where: Base-Base interactions energy: -820.129 where: short stacking energy: -320.207 Base-Backbone interact. energy: -3.002 local terms energy: -331.962852 where: bonds (distance) C4'-P energy: -57.764 bonds (distance) P-C4' energy: -73.122 flat angles C4'-P-C4' energy: -70.725 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -88.860 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1258.654059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.654059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.054059 (E_RNA) where: Base-Base interactions energy: -782.296 where: short stacking energy: -320.353 Base-Backbone interact. energy: 0.262 local terms energy: -365.020353 where: bonds (distance) C4'-P energy: -58.123 bonds (distance) P-C4' energy: -72.207 flat angles C4'-P-C4' energy: -77.277 flat angles P-C4'-P energy: -55.574 tors. eta vs tors. theta energy: -101.839 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1204.084894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.084894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.884894 (E_RNA) where: Base-Base interactions energy: -756.407 where: short stacking energy: -305.852 Base-Backbone interact. energy: -0.937 local terms energy: -331.540811 where: bonds (distance) C4'-P energy: -59.456 bonds (distance) P-C4' energy: -62.050 flat angles C4'-P-C4' energy: -71.968 flat angles P-C4'-P energy: -45.908 tors. eta vs tors. theta energy: -92.159 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1254.864884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.864884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.464884 (E_RNA) where: Base-Base interactions energy: -772.712 where: short stacking energy: -312.190 Base-Backbone interact. energy: -2.024 local terms energy: -339.729173 where: bonds (distance) C4'-P energy: -58.807 bonds (distance) P-C4' energy: -72.594 flat angles C4'-P-C4' energy: -70.035 flat angles P-C4'-P energy: -46.263 tors. eta vs tors. theta energy: -92.030 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1054.624081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.624081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.824081 (E_RNA) where: Base-Base interactions energy: -583.658 where: short stacking energy: -249.873 Base-Backbone interact. energy: -0.899 local terms energy: -297.267016 where: bonds (distance) C4'-P energy: -56.282 bonds (distance) P-C4' energy: -62.351 flat angles C4'-P-C4' energy: -70.384 flat angles P-C4'-P energy: -47.954 tors. eta vs tors. theta energy: -60.297 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1068.010805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.010805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.610805 (E_RNA) where: Base-Base interactions energy: -611.568 where: short stacking energy: -264.740 Base-Backbone interact. energy: -0.772 local terms energy: -279.270494 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -57.726 flat angles C4'-P-C4' energy: -61.930 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -71.692 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -997.443990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.443990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.643990 (E_RNA) where: Base-Base interactions energy: -563.943 where: short stacking energy: -229.737 Base-Backbone interact. energy: -0.899 local terms energy: -259.802681 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -65.590 flat angles C4'-P-C4' energy: -58.881 flat angles P-C4'-P energy: -38.289 tors. eta vs tors. theta energy: -55.321 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -889.678964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.678964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.278964 (E_RNA) where: Base-Base interactions energy: -490.432 where: short stacking energy: -198.905 Base-Backbone interact. energy: 1.583 local terms energy: -260.430402 where: bonds (distance) C4'-P energy: -59.954 bonds (distance) P-C4' energy: -59.759 flat angles C4'-P-C4' energy: -52.944 flat angles P-C4'-P energy: -49.896 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -707.873718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.873718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.873718 (E_RNA) where: Base-Base interactions energy: -367.624 where: short stacking energy: -162.273 Base-Backbone interact. energy: 0.282 local terms energy: -241.532146 where: bonds (distance) C4'-P energy: -50.763 bonds (distance) P-C4' energy: -68.841 flat angles C4'-P-C4' energy: -69.769 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -21.183 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1364.612761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.612761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.212761 (E_RNA) where: Base-Base interactions energy: -824.435 where: short stacking energy: -328.099 Base-Backbone interact. energy: -0.109 local terms energy: -363.668054 where: bonds (distance) C4'-P energy: -73.481 bonds (distance) P-C4' energy: -65.841 flat angles C4'-P-C4' energy: -78.873 flat angles P-C4'-P energy: -53.354 tors. eta vs tors. theta energy: -92.120 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1327.497752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.497752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.497752 (E_RNA) where: Base-Base interactions energy: -806.694 where: short stacking energy: -321.491 Base-Backbone interact. energy: -1.930 local terms energy: -347.873562 where: bonds (distance) C4'-P energy: -65.599 bonds (distance) P-C4' energy: -65.526 flat angles C4'-P-C4' energy: -72.019 flat angles P-C4'-P energy: -54.570 tors. eta vs tors. theta energy: -90.160 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1262.950638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.950638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.550638 (E_RNA) where: Base-Base interactions energy: -792.910 where: short stacking energy: -325.216 Base-Backbone interact. energy: 2.402 local terms energy: -359.042866 where: bonds (distance) C4'-P energy: -68.062 bonds (distance) P-C4' energy: -61.394 flat angles C4'-P-C4' energy: -77.414 flat angles P-C4'-P energy: -55.775 tors. eta vs tors. theta energy: -96.397 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1260.504497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.504497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.504497 (E_RNA) where: Base-Base interactions energy: -782.789 where: short stacking energy: -309.878 Base-Backbone interact. energy: -4.250 local terms energy: -329.466244 where: bonds (distance) C4'-P energy: -58.404 bonds (distance) P-C4' energy: -68.113 flat angles C4'-P-C4' energy: -69.931 flat angles P-C4'-P energy: -47.000 tors. eta vs tors. theta energy: -86.018 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1185.188736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.188736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.788736 (E_RNA) where: Base-Base interactions energy: -745.738 where: short stacking energy: -302.129 Base-Backbone interact. energy: -1.704 local terms energy: -324.346558 where: bonds (distance) C4'-P energy: -64.715 bonds (distance) P-C4' energy: -57.325 flat angles C4'-P-C4' energy: -70.706 flat angles P-C4'-P energy: -47.205 tors. eta vs tors. theta energy: -84.396 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1097.388170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.388170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.188170 (E_RNA) where: Base-Base interactions energy: -597.000 where: short stacking energy: -264.092 Base-Backbone interact. energy: -1.039 local terms energy: -321.148714 where: bonds (distance) C4'-P energy: -63.389 bonds (distance) P-C4' energy: -66.483 flat angles C4'-P-C4' energy: -65.662 flat angles P-C4'-P energy: -47.494 tors. eta vs tors. theta energy: -78.120 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1053.449537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.449537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.249537 (E_RNA) where: Base-Base interactions energy: -614.612 where: short stacking energy: -247.466 Base-Backbone interact. energy: 1.298 local terms energy: -270.935216 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -61.016 flat angles C4'-P-C4' energy: -63.138 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -62.756 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1007.005644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.005644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.805644 (E_RNA) where: Base-Base interactions energy: -548.929 where: short stacking energy: -235.380 Base-Backbone interact. energy: -1.107 local terms energy: -278.769442 where: bonds (distance) C4'-P energy: -56.233 bonds (distance) P-C4' energy: -66.050 flat angles C4'-P-C4' energy: -68.688 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -898.752580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.752580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.752580 (E_RNA) where: Base-Base interactions energy: -495.853 where: short stacking energy: -202.291 Base-Backbone interact. energy: -2.028 local terms energy: -265.871392 where: bonds (distance) C4'-P energy: -61.329 bonds (distance) P-C4' energy: -54.118 flat angles C4'-P-C4' energy: -74.622 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -720.682425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.682425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.482425 (E_RNA) where: Base-Base interactions energy: -371.910 where: short stacking energy: -156.555 Base-Backbone interact. energy: -2.049 local terms energy: -231.523646 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -61.830 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1365.038361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.038361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.038361 (E_RNA) where: Base-Base interactions energy: -851.496 where: short stacking energy: -328.114 Base-Backbone interact. energy: -3.821 local terms energy: -329.720747 where: bonds (distance) C4'-P energy: -65.309 bonds (distance) P-C4' energy: -65.539 flat angles C4'-P-C4' energy: -69.244 flat angles P-C4'-P energy: -44.461 tors. eta vs tors. theta energy: -85.168 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1341.526072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.526072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.526072 (E_RNA) where: Base-Base interactions energy: -806.632 where: short stacking energy: -325.271 Base-Backbone interact. energy: 6.401 local terms energy: -361.295356 where: bonds (distance) C4'-P energy: -68.231 bonds (distance) P-C4' energy: -68.039 flat angles C4'-P-C4' energy: -75.488 flat angles P-C4'-P energy: -51.012 tors. eta vs tors. theta energy: -98.525 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1290.659413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.659413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.659413 (E_RNA) where: Base-Base interactions energy: -815.585 where: short stacking energy: -325.876 Base-Backbone interact. energy: -2.025 local terms energy: -329.048508 where: bonds (distance) C4'-P energy: -50.747 bonds (distance) P-C4' energy: -67.280 flat angles C4'-P-C4' energy: -78.800 flat angles P-C4'-P energy: -41.640 tors. eta vs tors. theta energy: -90.582 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1250.370061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.370061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.570061 (E_RNA) where: Base-Base interactions energy: -787.886 where: short stacking energy: -329.239 Base-Backbone interact. energy: 0.340 local terms energy: -353.024370 where: bonds (distance) C4'-P energy: -58.372 bonds (distance) P-C4' energy: -67.569 flat angles C4'-P-C4' energy: -74.054 flat angles P-C4'-P energy: -56.801 tors. eta vs tors. theta energy: -96.228 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1169.033329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.033329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.633329 (E_RNA) where: Base-Base interactions energy: -741.049 where: short stacking energy: -295.469 Base-Backbone interact. energy: -1.374 local terms energy: -313.210353 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -61.452 flat angles C4'-P-C4' energy: -67.667 flat angles P-C4'-P energy: -42.372 tors. eta vs tors. theta energy: -88.419 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1111.638907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.638907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.238907 (E_RNA) where: Base-Base interactions energy: -644.638 where: short stacking energy: -279.798 Base-Backbone interact. energy: -1.359 local terms energy: -298.241986 where: bonds (distance) C4'-P energy: -59.845 bonds (distance) P-C4' energy: -56.868 flat angles C4'-P-C4' energy: -63.043 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -80.456 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1021.773748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.773748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.973748 (E_RNA) where: Base-Base interactions energy: -559.912 where: short stacking energy: -229.344 Base-Backbone interact. energy: 0.005 local terms energy: -289.066169 where: bonds (distance) C4'-P energy: -59.033 bonds (distance) P-C4' energy: -68.530 flat angles C4'-P-C4' energy: -60.221 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -62.158 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1048.672919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.672919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.872919 (E_RNA) where: Base-Base interactions energy: -587.232 where: short stacking energy: -241.598 Base-Backbone interact. energy: 4.829 local terms energy: -293.470294 where: bonds (distance) C4'-P energy: -65.950 bonds (distance) P-C4' energy: -66.662 flat angles C4'-P-C4' energy: -61.331 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -61.393 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -891.074420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.074420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.674420 (E_RNA) where: Base-Base interactions energy: -500.002 where: short stacking energy: -195.977 Base-Backbone interact. energy: 0.395 local terms energy: -251.067349 where: bonds (distance) C4'-P energy: -54.108 bonds (distance) P-C4' energy: -58.581 flat angles C4'-P-C4' energy: -60.663 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -721.084120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.084120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.284120 (E_RNA) where: Base-Base interactions energy: -399.067 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.905 local terms energy: -211.311716 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -62.689 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -31.830 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1354.792707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.792707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.792707 (E_RNA) where: Base-Base interactions energy: -836.130 where: short stacking energy: -333.340 Base-Backbone interact. energy: -3.080 local terms energy: -335.583388 where: bonds (distance) C4'-P energy: -67.971 bonds (distance) P-C4' energy: -71.329 flat angles C4'-P-C4' energy: -71.036 flat angles P-C4'-P energy: -44.617 tors. eta vs tors. theta energy: -80.630 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1370.874004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.874004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.674004 (E_RNA) where: Base-Base interactions energy: -829.346 where: short stacking energy: -322.311 Base-Backbone interact. energy: -0.944 local terms energy: -362.383734 where: bonds (distance) C4'-P energy: -66.277 bonds (distance) P-C4' energy: -77.322 flat angles C4'-P-C4' energy: -73.817 flat angles P-C4'-P energy: -47.765 tors. eta vs tors. theta energy: -97.203 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1313.889442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.889442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.489442 (E_RNA) where: Base-Base interactions energy: -836.609 where: short stacking energy: -328.512 Base-Backbone interact. energy: -2.856 local terms energy: -334.024641 where: bonds (distance) C4'-P energy: -55.537 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -73.278 flat angles P-C4'-P energy: -54.616 tors. eta vs tors. theta energy: -99.906 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1241.239934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.239934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.839934 (E_RNA) where: Base-Base interactions energy: -785.081 where: short stacking energy: -334.881 Base-Backbone interact. energy: 1.450 local terms energy: -344.209389 where: bonds (distance) C4'-P energy: -60.764 bonds (distance) P-C4' energy: -60.653 flat angles C4'-P-C4' energy: -79.243 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -103.168 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1173.377652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.377652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.177652 (E_RNA) where: Base-Base interactions energy: -731.384 where: short stacking energy: -308.074 Base-Backbone interact. energy: -1.326 local terms energy: -325.468243 where: bonds (distance) C4'-P energy: -59.505 bonds (distance) P-C4' energy: -57.664 flat angles C4'-P-C4' energy: -67.798 flat angles P-C4'-P energy: -47.913 tors. eta vs tors. theta energy: -92.588 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1113.999050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.999050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.399050 (E_RNA) where: Base-Base interactions energy: -644.177 where: short stacking energy: -286.727 Base-Backbone interact. energy: -0.486 local terms energy: -294.735999 where: bonds (distance) C4'-P energy: -59.672 bonds (distance) P-C4' energy: -55.482 flat angles C4'-P-C4' energy: -66.789 flat angles P-C4'-P energy: -42.331 tors. eta vs tors. theta energy: -70.462 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -991.378519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.378519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.378519 (E_RNA) where: Base-Base interactions energy: -540.284 where: short stacking energy: -214.789 Base-Backbone interact. energy: 3.101 local terms energy: -283.195346 where: bonds (distance) C4'-P energy: -54.127 bonds (distance) P-C4' energy: -74.999 flat angles C4'-P-C4' energy: -70.502 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1054.555591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.555591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.155591 (E_RNA) where: Base-Base interactions energy: -605.564 where: short stacking energy: -248.871 Base-Backbone interact. energy: -0.906 local terms energy: -271.686105 where: bonds (distance) C4'-P energy: -55.690 bonds (distance) P-C4' energy: -52.290 flat angles C4'-P-C4' energy: -62.816 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -59.608 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -834.907572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.907572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.707572 (E_RNA) where: Base-Base interactions energy: -472.007 where: short stacking energy: -195.132 Base-Backbone interact. energy: -0.791 local terms energy: -219.909857 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -54.769 flat angles C4'-P-C4' energy: -63.071 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -747.450906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.450906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.050906 (E_RNA) where: Base-Base interactions energy: -409.538 where: short stacking energy: -187.107 Base-Backbone interact. energy: -1.033 local terms energy: -223.479766 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1411.081995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.081995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.081995 (E_RNA) where: Base-Base interactions energy: -863.492 where: short stacking energy: -342.160 Base-Backbone interact. energy: -0.755 local terms energy: -366.834889 where: bonds (distance) C4'-P energy: -66.596 bonds (distance) P-C4' energy: -71.226 flat angles C4'-P-C4' energy: -75.229 flat angles P-C4'-P energy: -49.451 tors. eta vs tors. theta energy: -104.332 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1315.047516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.047516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.647516 (E_RNA) where: Base-Base interactions energy: -805.455 where: short stacking energy: -330.451 Base-Backbone interact. energy: -1.688 local terms energy: -331.503691 where: bonds (distance) C4'-P energy: -55.113 bonds (distance) P-C4' energy: -67.755 flat angles C4'-P-C4' energy: -76.444 flat angles P-C4'-P energy: -47.407 tors. eta vs tors. theta energy: -84.785 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1297.615253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.615253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.015253 (E_RNA) where: Base-Base interactions energy: -819.954 where: short stacking energy: -313.436 Base-Backbone interact. energy: -1.261 local terms energy: -337.800642 where: bonds (distance) C4'-P energy: -71.029 bonds (distance) P-C4' energy: -53.118 flat angles C4'-P-C4' energy: -66.593 flat angles P-C4'-P energy: -52.018 tors. eta vs tors. theta energy: -95.042 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1238.439619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.439619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.239619 (E_RNA) where: Base-Base interactions energy: -774.017 where: short stacking energy: -331.413 Base-Backbone interact. energy: 0.893 local terms energy: -350.116190 where: bonds (distance) C4'-P energy: -57.671 bonds (distance) P-C4' energy: -62.491 flat angles C4'-P-C4' energy: -76.759 flat angles P-C4'-P energy: -56.726 tors. eta vs tors. theta energy: -96.469 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1197.474384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.474384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.674384 (E_RNA) where: Base-Base interactions energy: -744.832 where: short stacking energy: -313.260 Base-Backbone interact. energy: -1.462 local terms energy: -341.380312 where: bonds (distance) C4'-P energy: -53.688 bonds (distance) P-C4' energy: -65.097 flat angles C4'-P-C4' energy: -75.473 flat angles P-C4'-P energy: -53.769 tors. eta vs tors. theta energy: -93.354 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1130.486683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.486683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.286683 (E_RNA) where: Base-Base interactions energy: -648.847 where: short stacking energy: -277.585 Base-Backbone interact. energy: 3.190 local terms energy: -306.629078 where: bonds (distance) C4'-P energy: -62.221 bonds (distance) P-C4' energy: -67.012 flat angles C4'-P-C4' energy: -64.639 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -78.471 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -1085.509685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.509685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.709685 (E_RNA) where: Base-Base interactions energy: -629.336 where: short stacking energy: -283.422 Base-Backbone interact. energy: -0.868 local terms energy: -282.505029 where: bonds (distance) C4'-P energy: -53.649 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -57.948 flat angles P-C4'-P energy: -46.277 tors. eta vs tors. theta energy: -75.337 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1007.349330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.349330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.149330 (E_RNA) where: Base-Base interactions energy: -543.204 where: short stacking energy: -216.473 Base-Backbone interact. energy: -0.712 local terms energy: -285.233544 where: bonds (distance) C4'-P energy: -65.135 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -68.000 flat angles P-C4'-P energy: -44.619 tors. eta vs tors. theta energy: -59.200 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -842.132747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.132747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.332747 (E_RNA) where: Base-Base interactions energy: -465.709 where: short stacking energy: -198.290 Base-Backbone interact. energy: -0.569 local terms energy: -239.054056 where: bonds (distance) C4'-P energy: -52.280 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -63.306 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -751.516667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.516667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.316667 (E_RNA) where: Base-Base interactions energy: -424.889 where: short stacking energy: -215.274 Base-Backbone interact. energy: 2.514 local terms energy: -213.941471 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -53.090 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1379.641848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.641848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.241848 (E_RNA) where: Base-Base interactions energy: -833.611 where: short stacking energy: -336.194 Base-Backbone interact. energy: -1.215 local terms energy: -368.416215 where: bonds (distance) C4'-P energy: -76.587 bonds (distance) P-C4' energy: -72.957 flat angles C4'-P-C4' energy: -71.030 flat angles P-C4'-P energy: -48.894 tors. eta vs tors. theta energy: -98.949 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1349.981728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.981728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.781728 (E_RNA) where: Base-Base interactions energy: -835.765 where: short stacking energy: -332.011 Base-Backbone interact. energy: -0.867 local terms energy: -371.149739 where: bonds (distance) C4'-P energy: -75.561 bonds (distance) P-C4' energy: -67.342 flat angles C4'-P-C4' energy: -72.532 flat angles P-C4'-P energy: -55.634 tors. eta vs tors. theta energy: -100.081 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1306.505437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.505437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.305437 (E_RNA) where: Base-Base interactions energy: -775.463 where: short stacking energy: -327.765 Base-Backbone interact. energy: 2.571 local terms energy: -355.413106 where: bonds (distance) C4'-P energy: -57.826 bonds (distance) P-C4' energy: -72.572 flat angles C4'-P-C4' energy: -79.979 flat angles P-C4'-P energy: -51.291 tors. eta vs tors. theta energy: -93.746 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1217.658844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.658844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.658844 (E_RNA) where: Base-Base interactions energy: -774.103 where: short stacking energy: -314.052 Base-Backbone interact. energy: 1.953 local terms energy: -337.508378 where: bonds (distance) C4'-P energy: -60.321 bonds (distance) P-C4' energy: -62.659 flat angles C4'-P-C4' energy: -68.791 flat angles P-C4'-P energy: -56.376 tors. eta vs tors. theta energy: -89.361 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1200.384313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.384313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.784313 (E_RNA) where: Base-Base interactions energy: -741.419 where: short stacking energy: -308.343 Base-Backbone interact. energy: -0.943 local terms energy: -346.422371 where: bonds (distance) C4'-P energy: -66.474 bonds (distance) P-C4' energy: -63.506 flat angles C4'-P-C4' energy: -77.913 flat angles P-C4'-P energy: -46.551 tors. eta vs tors. theta energy: -91.980 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1138.682221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.682221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.882221 (E_RNA) where: Base-Base interactions energy: -658.562 where: short stacking energy: -272.913 Base-Backbone interact. energy: -1.839 local terms energy: -305.480586 where: bonds (distance) C4'-P energy: -66.501 bonds (distance) P-C4' energy: -55.466 flat angles C4'-P-C4' energy: -60.273 flat angles P-C4'-P energy: -46.201 tors. eta vs tors. theta energy: -77.040 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1057.197359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.197359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.997359 (E_RNA) where: Base-Base interactions energy: -594.352 where: short stacking energy: -247.545 Base-Backbone interact. energy: -3.175 local terms energy: -281.469932 where: bonds (distance) C4'-P energy: -71.342 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -66.741 flat angles P-C4'-P energy: -40.418 tors. eta vs tors. theta energy: -63.085 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -998.631647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.631647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.031647 (E_RNA) where: Base-Base interactions energy: -556.174 where: short stacking energy: -235.457 Base-Backbone interact. energy: 0.040 local terms energy: -267.897688 where: bonds (distance) C4'-P energy: -65.501 bonds (distance) P-C4' energy: -67.635 flat angles C4'-P-C4' energy: -62.446 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -846.375631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.375631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.775631 (E_RNA) where: Base-Base interactions energy: -472.779 where: short stacking energy: -183.367 Base-Backbone interact. energy: 4.157 local terms energy: -239.153612 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -66.062 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -749.019363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.019363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.219363 (E_RNA) where: Base-Base interactions energy: -424.062 where: short stacking energy: -183.426 Base-Backbone interact. energy: 1.359 local terms energy: -216.516313 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -52.588 flat angles C4'-P-C4' energy: -64.076 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1363.634401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.634401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.634401 (E_RNA) where: Base-Base interactions energy: -868.080 where: short stacking energy: -333.653 Base-Backbone interact. energy: -0.541 local terms energy: -351.013825 where: bonds (distance) C4'-P energy: -66.404 bonds (distance) P-C4' energy: -57.122 flat angles C4'-P-C4' energy: -70.813 flat angles P-C4'-P energy: -58.271 tors. eta vs tors. theta energy: -98.404 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1347.715046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.715046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.315046 (E_RNA) where: Base-Base interactions energy: -816.167 where: short stacking energy: -325.231 Base-Backbone interact. energy: 3.361 local terms energy: -358.509319 where: bonds (distance) C4'-P energy: -73.776 bonds (distance) P-C4' energy: -74.932 flat angles C4'-P-C4' energy: -68.461 flat angles P-C4'-P energy: -50.187 tors. eta vs tors. theta energy: -91.154 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1256.182146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.182146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.982146 (E_RNA) where: Base-Base interactions energy: -791.626 where: short stacking energy: -348.820 Base-Backbone interact. energy: 1.717 local terms energy: -351.072420 where: bonds (distance) C4'-P energy: -60.275 bonds (distance) P-C4' energy: -67.414 flat angles C4'-P-C4' energy: -74.853 flat angles P-C4'-P energy: -52.360 tors. eta vs tors. theta energy: -96.171 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1268.012527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.012527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.412527 (E_RNA) where: Base-Base interactions energy: -765.592 where: short stacking energy: -311.665 Base-Backbone interact. energy: -1.230 local terms energy: -326.590306 where: bonds (distance) C4'-P energy: -60.424 bonds (distance) P-C4' energy: -67.114 flat angles C4'-P-C4' energy: -68.044 flat angles P-C4'-P energy: -50.394 tors. eta vs tors. theta energy: -80.614 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1171.554725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.554725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.554725 (E_RNA) where: Base-Base interactions energy: -732.720 where: short stacking energy: -311.158 Base-Backbone interact. energy: -1.606 local terms energy: -329.228926 where: bonds (distance) C4'-P energy: -66.808 bonds (distance) P-C4' energy: -65.322 flat angles C4'-P-C4' energy: -66.689 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -98.155 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1136.719125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.719125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.719125 (E_RNA) where: Base-Base interactions energy: -677.768 where: short stacking energy: -295.683 Base-Backbone interact. energy: -0.284 local terms energy: -287.667069 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -65.875 flat angles C4'-P-C4' energy: -71.463 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -72.768 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1074.083643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.083643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.683643 (E_RNA) where: Base-Base interactions energy: -599.418 where: short stacking energy: -247.837 Base-Backbone interact. energy: -2.469 local terms energy: -295.796630 where: bonds (distance) C4'-P energy: -72.993 bonds (distance) P-C4' energy: -57.730 flat angles C4'-P-C4' energy: -64.655 flat angles P-C4'-P energy: -46.135 tors. eta vs tors. theta energy: -54.283 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -972.461152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.461152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.661152 (E_RNA) where: Base-Base interactions energy: -540.082 where: short stacking energy: -222.008 Base-Backbone interact. energy: -1.685 local terms energy: -257.893668 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -69.146 flat angles C4'-P-C4' energy: -53.511 flat angles P-C4'-P energy: -43.154 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -853.711205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.711205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.511205 (E_RNA) where: Base-Base interactions energy: -463.849 where: short stacking energy: -208.269 Base-Backbone interact. energy: -0.566 local terms energy: -247.096581 where: bonds (distance) C4'-P energy: -60.332 bonds (distance) P-C4' energy: -67.080 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -710.184470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.184470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.584470 (E_RNA) where: Base-Base interactions energy: -376.875 where: short stacking energy: -167.621 Base-Backbone interact. energy: 1.488 local terms energy: -232.197295 where: bonds (distance) C4'-P energy: -63.720 bonds (distance) P-C4' energy: -57.908 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -27.612 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1371.601990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.601990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.601990 (E_RNA) where: Base-Base interactions energy: -859.846 where: short stacking energy: -329.130 Base-Backbone interact. energy: -1.427 local terms energy: -366.329074 where: bonds (distance) C4'-P energy: -76.641 bonds (distance) P-C4' energy: -62.537 flat angles C4'-P-C4' energy: -81.314 flat angles P-C4'-P energy: -47.034 tors. eta vs tors. theta energy: -98.803 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1350.225154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.225154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.225154 (E_RNA) where: Base-Base interactions energy: -827.724 where: short stacking energy: -337.715 Base-Backbone interact. energy: -1.060 local terms energy: -341.440498 where: bonds (distance) C4'-P energy: -56.861 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -78.985 flat angles P-C4'-P energy: -54.137 tors. eta vs tors. theta energy: -96.195 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1261.060753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.060753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.460753 (E_RNA) where: Base-Base interactions energy: -790.051 where: short stacking energy: -332.088 Base-Backbone interact. energy: 3.205 local terms energy: -362.614499 where: bonds (distance) C4'-P energy: -72.678 bonds (distance) P-C4' energy: -68.201 flat angles C4'-P-C4' energy: -70.028 flat angles P-C4'-P energy: -47.064 tors. eta vs tors. theta energy: -104.643 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1252.923441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.923441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.723441 (E_RNA) where: Base-Base interactions energy: -736.017 where: short stacking energy: -298.976 Base-Backbone interact. energy: -1.680 local terms energy: -337.026224 where: bonds (distance) C4'-P energy: -60.321 bonds (distance) P-C4' energy: -69.084 flat angles C4'-P-C4' energy: -70.544 flat angles P-C4'-P energy: -52.796 tors. eta vs tors. theta energy: -84.281 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1166.224369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.224369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.824369 (E_RNA) where: Base-Base interactions energy: -709.113 where: short stacking energy: -285.698 Base-Backbone interact. energy: -1.654 local terms energy: -342.057548 where: bonds (distance) C4'-P energy: -65.908 bonds (distance) P-C4' energy: -70.608 flat angles C4'-P-C4' energy: -68.269 flat angles P-C4'-P energy: -52.123 tors. eta vs tors. theta energy: -85.149 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1134.245587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.245587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.245587 (E_RNA) where: Base-Base interactions energy: -649.750 where: short stacking energy: -270.053 Base-Backbone interact. energy: -2.671 local terms energy: -301.824810 where: bonds (distance) C4'-P energy: -56.240 bonds (distance) P-C4' energy: -62.458 flat angles C4'-P-C4' energy: -64.996 flat angles P-C4'-P energy: -39.712 tors. eta vs tors. theta energy: -78.419 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1064.567133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.567133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.767133 (E_RNA) where: Base-Base interactions energy: -603.649 where: short stacking energy: -266.583 Base-Backbone interact. energy: 0.047 local terms energy: -288.164901 where: bonds (distance) C4'-P energy: -59.877 bonds (distance) P-C4' energy: -52.572 flat angles C4'-P-C4' energy: -65.663 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -67.866 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -987.950637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.950637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.550637 (E_RNA) where: Base-Base interactions energy: -531.991 where: short stacking energy: -197.193 Base-Backbone interact. energy: 2.062 local terms energy: -281.621722 where: bonds (distance) C4'-P energy: -65.265 bonds (distance) P-C4' energy: -59.354 flat angles C4'-P-C4' energy: -55.778 flat angles P-C4'-P energy: -49.407 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -855.632567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.632567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.032567 (E_RNA) where: Base-Base interactions energy: -466.475 where: short stacking energy: -206.388 Base-Backbone interact. energy: 0.672 local terms energy: -251.229253 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -58.476 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -41.968 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -726.515948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.515948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.315948 (E_RNA) where: Base-Base interactions energy: -362.616 where: short stacking energy: -161.239 Base-Backbone interact. energy: 3.162 local terms energy: -251.861273 where: bonds (distance) C4'-P energy: -54.106 bonds (distance) P-C4' energy: -64.526 flat angles C4'-P-C4' energy: -68.921 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1377.433814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.433814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.833814 (E_RNA) where: Base-Base interactions energy: -868.905 where: short stacking energy: -337.655 Base-Backbone interact. energy: -1.824 local terms energy: -368.105117 where: bonds (distance) C4'-P energy: -71.010 bonds (distance) P-C4' energy: -72.846 flat angles C4'-P-C4' energy: -75.168 flat angles P-C4'-P energy: -54.034 tors. eta vs tors. theta energy: -95.047 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1318.936446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.936446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.336446 (E_RNA) where: Base-Base interactions energy: -793.950 where: short stacking energy: -324.126 Base-Backbone interact. energy: -2.016 local terms energy: -348.369894 where: bonds (distance) C4'-P energy: -62.641 bonds (distance) P-C4' energy: -66.618 flat angles C4'-P-C4' energy: -76.619 flat angles P-C4'-P energy: -49.008 tors. eta vs tors. theta energy: -93.484 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1261.333953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.333953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.533953 (E_RNA) where: Base-Base interactions energy: -807.657 where: short stacking energy: -357.427 Base-Backbone interact. energy: 2.550 local terms energy: -346.427758 where: bonds (distance) C4'-P energy: -61.798 bonds (distance) P-C4' energy: -58.896 flat angles C4'-P-C4' energy: -72.312 flat angles P-C4'-P energy: -47.305 tors. eta vs tors. theta energy: -106.118 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1237.021347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.021347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.221347 (E_RNA) where: Base-Base interactions energy: -731.766 where: short stacking energy: -311.342 Base-Backbone interact. energy: -0.868 local terms energy: -331.587383 where: bonds (distance) C4'-P energy: -54.714 bonds (distance) P-C4' energy: -67.550 flat angles C4'-P-C4' energy: -79.493 flat angles P-C4'-P energy: -48.232 tors. eta vs tors. theta energy: -81.598 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1120.553287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.553287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.353287 (E_RNA) where: Base-Base interactions energy: -630.680 where: short stacking energy: -271.177 Base-Backbone interact. energy: -1.497 local terms energy: -310.176457 where: bonds (distance) C4'-P energy: -63.677 bonds (distance) P-C4' energy: -53.898 flat angles C4'-P-C4' energy: -71.062 flat angles P-C4'-P energy: -50.590 tors. eta vs tors. theta energy: -70.950 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1139.281212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.281212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.481212 (E_RNA) where: Base-Base interactions energy: -699.867 where: short stacking energy: -272.986 Base-Backbone interact. energy: -0.699 local terms energy: -328.915149 where: bonds (distance) C4'-P energy: -65.604 bonds (distance) P-C4' energy: -67.336 flat angles C4'-P-C4' energy: -64.638 flat angles P-C4'-P energy: -44.569 tors. eta vs tors. theta energy: -86.768 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1058.636167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.636167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.836167 (E_RNA) where: Base-Base interactions energy: -584.046 where: short stacking energy: -248.388 Base-Backbone interact. energy: 4.163 local terms energy: -305.952585 where: bonds (distance) C4'-P energy: -60.797 bonds (distance) P-C4' energy: -64.092 flat angles C4'-P-C4' energy: -59.526 flat angles P-C4'-P energy: -49.690 tors. eta vs tors. theta energy: -71.847 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -981.998906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.998906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.398906 (E_RNA) where: Base-Base interactions energy: -540.993 where: short stacking energy: -230.547 Base-Backbone interact. energy: -2.494 local terms energy: -263.912247 where: bonds (distance) C4'-P energy: -62.938 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -65.208 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -862.097854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.097854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.497854 (E_RNA) where: Base-Base interactions energy: -461.791 where: short stacking energy: -200.066 Base-Backbone interact. energy: -1.633 local terms energy: -260.074450 where: bonds (distance) C4'-P energy: -55.549 bonds (distance) P-C4' energy: -56.595 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -46.489 tors. eta vs tors. theta energy: -54.488 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -707.791745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.791745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.791745 (E_RNA) where: Base-Base interactions energy: -382.934 where: short stacking energy: -164.581 Base-Backbone interact. energy: 0.246 local terms energy: -226.104636 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -71.779 flat angles C4'-P-C4' energy: -63.073 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1377.675173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.675173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.275173 (E_RNA) where: Base-Base interactions energy: -891.213 where: short stacking energy: -353.589 Base-Backbone interact. energy: 3.228 local terms energy: -349.289681 where: bonds (distance) C4'-P energy: -63.578 bonds (distance) P-C4' energy: -67.173 flat angles C4'-P-C4' energy: -80.572 flat angles P-C4'-P energy: -43.835 tors. eta vs tors. theta energy: -94.132 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1330.695899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.695899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.295899 (E_RNA) where: Base-Base interactions energy: -816.638 where: short stacking energy: -332.939 Base-Backbone interact. energy: 0.483 local terms energy: -338.140507 where: bonds (distance) C4'-P energy: -55.693 bonds (distance) P-C4' energy: -60.703 flat angles C4'-P-C4' energy: -80.652 flat angles P-C4'-P energy: -52.394 tors. eta vs tors. theta energy: -88.700 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1265.513632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.513632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.113632 (E_RNA) where: Base-Base interactions energy: -786.752 where: short stacking energy: -330.579 Base-Backbone interact. energy: 2.254 local terms energy: -367.616142 where: bonds (distance) C4'-P energy: -66.387 bonds (distance) P-C4' energy: -66.890 flat angles C4'-P-C4' energy: -79.899 flat angles P-C4'-P energy: -54.859 tors. eta vs tors. theta energy: -99.582 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1235.784285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.784285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.584285 (E_RNA) where: Base-Base interactions energy: -743.571 where: short stacking energy: -309.519 Base-Backbone interact. energy: 2.602 local terms energy: -316.616016 where: bonds (distance) C4'-P energy: -56.583 bonds (distance) P-C4' energy: -55.191 flat angles C4'-P-C4' energy: -73.336 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -89.068 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1136.148607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.148607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.148607 (E_RNA) where: Base-Base interactions energy: -639.644 where: short stacking energy: -267.228 Base-Backbone interact. energy: -1.216 local terms energy: -315.288291 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -73.986 flat angles C4'-P-C4' energy: -73.528 flat angles P-C4'-P energy: -49.192 tors. eta vs tors. theta energy: -68.060 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1162.924339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.924339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.324339 (E_RNA) where: Base-Base interactions energy: -742.859 where: short stacking energy: -299.640 Base-Backbone interact. energy: -0.504 local terms energy: -307.961525 where: bonds (distance) C4'-P energy: -52.787 bonds (distance) P-C4' energy: -55.008 flat angles C4'-P-C4' energy: -71.069 flat angles P-C4'-P energy: -44.020 tors. eta vs tors. theta energy: -85.078 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1059.330082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.330082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.930082 (E_RNA) where: Base-Base interactions energy: -593.690 where: short stacking energy: -247.870 Base-Backbone interact. energy: -0.570 local terms energy: -288.670071 where: bonds (distance) C4'-P energy: -60.287 bonds (distance) P-C4' energy: -57.489 flat angles C4'-P-C4' energy: -64.751 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -67.708 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -994.534800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.534800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.934800 (E_RNA) where: Base-Base interactions energy: -569.559 where: short stacking energy: -234.854 Base-Backbone interact. energy: -1.620 local terms energy: -248.755656 where: bonds (distance) C4'-P energy: -57.054 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -65.655 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -837.917671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.917671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.917671 (E_RNA) where: Base-Base interactions energy: -474.873 where: short stacking energy: -192.030 Base-Backbone interact. energy: -2.564 local terms energy: -216.480202 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -57.037 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -33.893 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -731.103793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.103793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.503793 (E_RNA) where: Base-Base interactions energy: -396.019 where: short stacking energy: -179.639 Base-Backbone interact. energy: 1.389 local terms energy: -233.873719 where: bonds (distance) C4'-P energy: -56.797 bonds (distance) P-C4' energy: -58.879 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -23.116 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1371.802599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.802599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.602599 (E_RNA) where: Base-Base interactions energy: -865.980 where: short stacking energy: -356.154 Base-Backbone interact. energy: -1.018 local terms energy: -362.604048 where: bonds (distance) C4'-P energy: -67.353 bonds (distance) P-C4' energy: -61.297 flat angles C4'-P-C4' energy: -75.476 flat angles P-C4'-P energy: -55.337 tors. eta vs tors. theta energy: -103.140 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1342.694588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.694588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.494588 (E_RNA) where: Base-Base interactions energy: -796.710 where: short stacking energy: -328.992 Base-Backbone interact. energy: -1.427 local terms energy: -366.357278 where: bonds (distance) C4'-P energy: -63.310 bonds (distance) P-C4' energy: -75.416 flat angles C4'-P-C4' energy: -80.417 flat angles P-C4'-P energy: -52.552 tors. eta vs tors. theta energy: -94.663 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1236.666130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.666130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.466130 (E_RNA) where: Base-Base interactions energy: -766.261 where: short stacking energy: -345.838 Base-Backbone interact. energy: 0.550 local terms energy: -355.754864 where: bonds (distance) C4'-P energy: -60.973 bonds (distance) P-C4' energy: -56.404 flat angles C4'-P-C4' energy: -81.635 flat angles P-C4'-P energy: -57.578 tors. eta vs tors. theta energy: -99.165 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1213.986408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.986408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.786408 (E_RNA) where: Base-Base interactions energy: -707.926 where: short stacking energy: -307.964 Base-Backbone interact. energy: 0.981 local terms energy: -328.841757 where: bonds (distance) C4'-P energy: -63.700 bonds (distance) P-C4' energy: -57.749 flat angles C4'-P-C4' energy: -74.395 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -93.653 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1162.657397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.657397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.257397 (E_RNA) where: Base-Base interactions energy: -738.911 where: short stacking energy: -303.219 Base-Backbone interact. energy: -1.303 local terms energy: -309.042781 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -68.204 flat angles C4'-P-C4' energy: -64.486 flat angles P-C4'-P energy: -42.251 tors. eta vs tors. theta energy: -84.663 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1061.412238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.412238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.212238 (E_RNA) where: Base-Base interactions energy: -606.370 where: short stacking energy: -234.652 Base-Backbone interact. energy: -0.347 local terms energy: -276.494810 where: bonds (distance) C4'-P energy: -64.102 bonds (distance) P-C4' energy: -65.496 flat angles C4'-P-C4' energy: -51.117 flat angles P-C4'-P energy: -45.219 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1080.478702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.478702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.878702 (E_RNA) where: Base-Base interactions energy: -613.954 where: short stacking energy: -263.935 Base-Backbone interact. energy: -0.589 local terms energy: -291.335902 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -59.248 flat angles C4'-P-C4' energy: -65.154 flat angles P-C4'-P energy: -47.558 tors. eta vs tors. theta energy: -65.139 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -996.866573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.866573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.866573 (E_RNA) where: Base-Base interactions energy: -563.363 where: short stacking energy: -236.634 Base-Backbone interact. energy: -0.544 local terms energy: -261.960398 where: bonds (distance) C4'-P energy: -52.031 bonds (distance) P-C4' energy: -60.926 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -57.369 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -886.366097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.366097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.966097 (E_RNA) where: Base-Base interactions energy: -489.817 where: short stacking energy: -206.673 Base-Backbone interact. energy: -0.733 local terms energy: -255.415634 where: bonds (distance) C4'-P energy: -56.794 bonds (distance) P-C4' energy: -56.452 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -44.639 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -754.751261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.751261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.151261 (E_RNA) where: Base-Base interactions energy: -408.410 where: short stacking energy: -181.753 Base-Backbone interact. energy: -0.303 local terms energy: -216.438255 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -64.995 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1385.750703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.750703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.750703 (E_RNA) where: Base-Base interactions energy: -867.999 where: short stacking energy: -358.279 Base-Backbone interact. energy: -3.679 local terms energy: -370.072605 where: bonds (distance) C4'-P energy: -66.076 bonds (distance) P-C4' energy: -72.177 flat angles C4'-P-C4' energy: -76.705 flat angles P-C4'-P energy: -55.057 tors. eta vs tors. theta energy: -100.057 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1357.621667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.621667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.421667 (E_RNA) where: Base-Base interactions energy: -815.968 where: short stacking energy: -337.246 Base-Backbone interact. energy: 2.667 local terms energy: -366.120648 where: bonds (distance) C4'-P energy: -68.502 bonds (distance) P-C4' energy: -75.115 flat angles C4'-P-C4' energy: -77.010 flat angles P-C4'-P energy: -51.549 tors. eta vs tors. theta energy: -93.945 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1247.522933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.522933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.722933 (E_RNA) where: Base-Base interactions energy: -785.770 where: short stacking energy: -341.505 Base-Backbone interact. energy: 0.849 local terms energy: -352.801980 where: bonds (distance) C4'-P energy: -69.842 bonds (distance) P-C4' energy: -60.130 flat angles C4'-P-C4' energy: -72.716 flat angles P-C4'-P energy: -52.248 tors. eta vs tors. theta energy: -97.866 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1187.447174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.447174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.247174 (E_RNA) where: Base-Base interactions energy: -726.372 where: short stacking energy: -308.595 Base-Backbone interact. energy: -1.282 local terms energy: -344.593052 where: bonds (distance) C4'-P energy: -69.918 bonds (distance) P-C4' energy: -61.846 flat angles C4'-P-C4' energy: -69.851 flat angles P-C4'-P energy: -49.872 tors. eta vs tors. theta energy: -93.106 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1186.417312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.417312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.217312 (E_RNA) where: Base-Base interactions energy: -704.158 where: short stacking energy: -283.966 Base-Backbone interact. energy: 0.290 local terms energy: -304.349382 where: bonds (distance) C4'-P energy: -63.278 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -65.087 flat angles P-C4'-P energy: -49.620 tors. eta vs tors. theta energy: -76.907 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1111.660053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.660053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.060053 (E_RNA) where: Base-Base interactions energy: -627.536 where: short stacking energy: -259.529 Base-Backbone interact. energy: 3.666 local terms energy: -313.189687 where: bonds (distance) C4'-P energy: -70.942 bonds (distance) P-C4' energy: -64.053 flat angles C4'-P-C4' energy: -69.478 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -72.593 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1027.089422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.089422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.489422 (E_RNA) where: Base-Base interactions energy: -579.771 where: short stacking energy: -223.533 Base-Backbone interact. energy: -1.699 local terms energy: -271.019574 where: bonds (distance) C4'-P energy: -60.364 bonds (distance) P-C4' energy: -63.272 flat angles C4'-P-C4' energy: -56.395 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -52.752 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -990.779996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.779996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.579996 (E_RNA) where: Base-Base interactions energy: -564.971 where: short stacking energy: -235.725 Base-Backbone interact. energy: -1.249 local terms energy: -255.359885 where: bonds (distance) C4'-P energy: -49.304 bonds (distance) P-C4' energy: -57.012 flat angles C4'-P-C4' energy: -58.498 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -847.683614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.683614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.483614 (E_RNA) where: Base-Base interactions energy: -461.266 where: short stacking energy: -196.266 Base-Backbone interact. energy: 1.744 local terms energy: -254.961775 where: bonds (distance) C4'-P energy: -61.496 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -56.178 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -57.821 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -819.919311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.919311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.719311 (E_RNA) where: Base-Base interactions energy: -451.846 where: short stacking energy: -173.586 Base-Backbone interact. energy: 3.803 local terms energy: -229.676116 where: bonds (distance) C4'-P energy: -68.034 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1356.804738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.804738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.404738 (E_RNA) where: Base-Base interactions energy: -832.398 where: short stacking energy: -332.468 Base-Backbone interact. energy: -0.613 local terms energy: -347.393559 where: bonds (distance) C4'-P energy: -60.254 bonds (distance) P-C4' energy: -65.684 flat angles C4'-P-C4' energy: -70.348 flat angles P-C4'-P energy: -54.659 tors. eta vs tors. theta energy: -96.448 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1366.057666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.057666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.657666 (E_RNA) where: Base-Base interactions energy: -862.951 where: short stacking energy: -325.074 Base-Backbone interact. energy: -1.741 local terms energy: -360.965576 where: bonds (distance) C4'-P energy: -66.286 bonds (distance) P-C4' energy: -64.032 flat angles C4'-P-C4' energy: -79.695 flat angles P-C4'-P energy: -54.898 tors. eta vs tors. theta energy: -96.054 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1270.731864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.731864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.131864 (E_RNA) where: Base-Base interactions energy: -800.805 where: short stacking energy: -341.375 Base-Backbone interact. energy: 1.566 local terms energy: -359.893360 where: bonds (distance) C4'-P energy: -66.496 bonds (distance) P-C4' energy: -68.561 flat angles C4'-P-C4' energy: -68.037 flat angles P-C4'-P energy: -58.321 tors. eta vs tors. theta energy: -98.478 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1183.045552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.045552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.045552 (E_RNA) where: Base-Base interactions energy: -725.909 where: short stacking energy: -303.510 Base-Backbone interact. energy: -0.700 local terms energy: -348.436122 where: bonds (distance) C4'-P energy: -67.433 bonds (distance) P-C4' energy: -61.611 flat angles C4'-P-C4' energy: -68.151 flat angles P-C4'-P energy: -52.076 tors. eta vs tors. theta energy: -99.165 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1199.929576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.929576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.729576 (E_RNA) where: Base-Base interactions energy: -695.106 where: short stacking energy: -291.020 Base-Backbone interact. energy: -0.565 local terms energy: -326.058827 where: bonds (distance) C4'-P energy: -55.480 bonds (distance) P-C4' energy: -68.302 flat angles C4'-P-C4' energy: -76.662 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -85.847 Dist. restrs. and SS energy: -178.200 (S_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: 1.150000 Total energy: -1085.808270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.808270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.008270 (E_RNA) where: Base-Base interactions energy: -603.322 where: short stacking energy: -273.823 Base-Backbone interact. energy: 3.588 local terms energy: -313.274062 where: bonds (distance) C4'-P energy: -56.630 bonds (distance) P-C4' energy: -59.214 flat angles C4'-P-C4' energy: -71.699 flat angles P-C4'-P energy: -46.934 tors. eta vs tors. theta energy: -78.797 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1027.071844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.071844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.671844 (E_RNA) where: Base-Base interactions energy: -572.853 where: short stacking energy: -244.198 Base-Backbone interact. energy: 1.037 local terms energy: -278.855501 where: bonds (distance) C4'-P energy: -54.125 bonds (distance) P-C4' energy: -57.324 flat angles C4'-P-C4' energy: -62.992 flat angles P-C4'-P energy: -43.593 tors. eta vs tors. theta energy: -60.821 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1039.366938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.366938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.766938 (E_RNA) where: Base-Base interactions energy: -580.379 where: short stacking energy: -236.415 Base-Backbone interact. energy: -2.175 local terms energy: -282.213712 where: bonds (distance) C4'-P energy: -65.847 bonds (distance) P-C4' energy: -58.664 flat angles C4'-P-C4' energy: -59.197 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -58.531 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -849.884045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.884045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.484045 (E_RNA) where: Base-Base interactions energy: -441.639 where: short stacking energy: -180.593 Base-Backbone interact. energy: -0.404 local terms energy: -267.441220 where: bonds (distance) C4'-P energy: -62.807 bonds (distance) P-C4' energy: -71.309 flat angles C4'-P-C4' energy: -57.643 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -831.766428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.766428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.366428 (E_RNA) where: Base-Base interactions energy: -457.601 where: short stacking energy: -196.006 Base-Backbone interact. energy: -0.682 local terms energy: -233.083091 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -63.957 flat angles C4'-P-C4' energy: -55.685 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1376.136678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.136678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.736678 (E_RNA) where: Base-Base interactions energy: -832.265 where: short stacking energy: -325.904 Base-Backbone interact. energy: -0.617 local terms energy: -366.854477 where: bonds (distance) C4'-P energy: -68.799 bonds (distance) P-C4' energy: -72.354 flat angles C4'-P-C4' energy: -71.804 flat angles P-C4'-P energy: -57.940 tors. eta vs tors. theta energy: -95.957 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1357.805998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.805998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.805998 (E_RNA) where: Base-Base interactions energy: -865.607 where: short stacking energy: -330.979 Base-Backbone interact. energy: -2.804 local terms energy: -345.394799 where: bonds (distance) C4'-P energy: -61.841 bonds (distance) P-C4' energy: -63.938 flat angles C4'-P-C4' energy: -73.090 flat angles P-C4'-P energy: -49.774 tors. eta vs tors. theta energy: -96.751 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1236.888049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.888049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.288049 (E_RNA) where: Base-Base interactions energy: -793.701 where: short stacking energy: -330.804 Base-Backbone interact. energy: 0.057 local terms energy: -331.643980 where: bonds (distance) C4'-P energy: -67.124 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -75.046 flat angles P-C4'-P energy: -42.977 tors. eta vs tors. theta energy: -93.875 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1251.709954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.709954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.309954 (E_RNA) where: Base-Base interactions energy: -748.916 where: short stacking energy: -317.265 Base-Backbone interact. energy: -2.071 local terms energy: -324.322808 where: bonds (distance) C4'-P energy: -66.770 bonds (distance) P-C4' energy: -57.544 flat angles C4'-P-C4' energy: -75.442 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -91.848 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1200.396225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.396225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.596225 (E_RNA) where: Base-Base interactions energy: -762.656 where: short stacking energy: -317.616 Base-Backbone interact. energy: 5.636 local terms energy: -333.576771 where: bonds (distance) C4'-P energy: -56.970 bonds (distance) P-C4' energy: -60.458 flat angles C4'-P-C4' energy: -64.287 flat angles P-C4'-P energy: -54.953 tors. eta vs tors. theta energy: -96.909 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1077.881023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.881023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.081023 (E_RNA) where: Base-Base interactions energy: -606.801 where: short stacking energy: -278.065 Base-Backbone interact. energy: 1.812 local terms energy: -300.091497 where: bonds (distance) C4'-P energy: -62.421 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -67.907 flat angles P-C4'-P energy: -39.484 tors. eta vs tors. theta energy: -76.819 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1023.619227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.619227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.219227 (E_RNA) where: Base-Base interactions energy: -560.388 where: short stacking energy: -246.161 Base-Backbone interact. energy: 2.360 local terms energy: -289.191170 where: bonds (distance) C4'-P energy: -66.966 bonds (distance) P-C4' energy: -64.707 flat angles C4'-P-C4' energy: -48.372 flat angles P-C4'-P energy: -39.515 tors. eta vs tors. theta energy: -69.631 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1023.137581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.137581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.737581 (E_RNA) where: Base-Base interactions energy: -579.379 where: short stacking energy: -254.782 Base-Backbone interact. energy: -4.527 local terms energy: -262.830889 where: bonds (distance) C4'-P energy: -59.459 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -62.050 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -843.770711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.770711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.570711 (E_RNA) where: Base-Base interactions energy: -449.375 where: short stacking energy: -198.897 Base-Backbone interact. energy: -1.885 local terms energy: -250.310789 where: bonds (distance) C4'-P energy: -64.484 bonds (distance) P-C4' energy: -57.528 flat angles C4'-P-C4' energy: -59.305 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -827.914603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.914603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.114603 (E_RNA) where: Base-Base interactions energy: -468.910 where: short stacking energy: -186.902 Base-Backbone interact. energy: 2.410 local terms energy: -224.614644 where: bonds (distance) C4'-P energy: -51.675 bonds (distance) P-C4' energy: -65.645 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -31.415 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1368.581801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.581801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.381801 (E_RNA) where: Base-Base interactions energy: -865.234 where: short stacking energy: -342.861 Base-Backbone interact. energy: -1.982 local terms energy: -359.165680 where: bonds (distance) C4'-P energy: -62.648 bonds (distance) P-C4' energy: -77.888 flat angles C4'-P-C4' energy: -73.584 flat angles P-C4'-P energy: -49.904 tors. eta vs tors. theta energy: -95.142 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1347.984493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.984493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.584493 (E_RNA) where: Base-Base interactions energy: -836.241 where: short stacking energy: -321.566 Base-Backbone interact. energy: -0.276 local terms energy: -335.067593 where: bonds (distance) C4'-P energy: -60.221 bonds (distance) P-C4' energy: -59.709 flat angles C4'-P-C4' energy: -73.911 flat angles P-C4'-P energy: -48.282 tors. eta vs tors. theta energy: -92.945 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1277.357266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.357266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.157266 (E_RNA) where: Base-Base interactions energy: -744.600 where: short stacking energy: -336.054 Base-Backbone interact. energy: -1.815 local terms energy: -352.742660 where: bonds (distance) C4'-P energy: -55.338 bonds (distance) P-C4' energy: -66.692 flat angles C4'-P-C4' energy: -78.379 flat angles P-C4'-P energy: -52.149 tors. eta vs tors. theta energy: -100.185 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1254.536667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.536667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.936667 (E_RNA) where: Base-Base interactions energy: -801.569 where: short stacking energy: -318.274 Base-Backbone interact. energy: 1.334 local terms energy: -342.701498 where: bonds (distance) C4'-P energy: -50.894 bonds (distance) P-C4' energy: -68.830 flat angles C4'-P-C4' energy: -73.569 flat angles P-C4'-P energy: -52.790 tors. eta vs tors. theta energy: -96.619 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1178.751540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.751540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.351540 (E_RNA) where: Base-Base interactions energy: -748.532 where: short stacking energy: -301.394 Base-Backbone interact. energy: -0.865 local terms energy: -315.955412 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -66.990 flat angles C4'-P-C4' energy: -58.508 flat angles P-C4'-P energy: -46.449 tors. eta vs tors. theta energy: -90.641 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1105.685337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.685337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.085337 (E_RNA) where: Base-Base interactions energy: -612.764 where: short stacking energy: -259.262 Base-Backbone interact. energy: -1.039 local terms energy: -317.281609 where: bonds (distance) C4'-P energy: -66.645 bonds (distance) P-C4' energy: -59.844 flat angles C4'-P-C4' energy: -69.576 flat angles P-C4'-P energy: -45.475 tors. eta vs tors. theta energy: -75.741 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1086.206611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.206611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.606611 (E_RNA) where: Base-Base interactions energy: -621.971 where: short stacking energy: -239.872 Base-Backbone interact. energy: -1.708 local terms energy: -287.927978 where: bonds (distance) C4'-P energy: -54.578 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -70.558 flat angles P-C4'-P energy: -50.141 tors. eta vs tors. theta energy: -62.183 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -978.368067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.368067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.168067 (E_RNA) where: Base-Base interactions energy: -556.370 where: short stacking energy: -241.962 Base-Backbone interact. energy: -1.630 local terms energy: -242.168104 where: bonds (distance) C4'-P energy: -51.907 bonds (distance) P-C4' energy: -55.805 flat angles C4'-P-C4' energy: -56.151 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -847.799666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.799666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.199666 (E_RNA) where: Base-Base interactions energy: -455.752 where: short stacking energy: -191.171 Base-Backbone interact. energy: -0.849 local terms energy: -252.599340 where: bonds (distance) C4'-P energy: -55.683 bonds (distance) P-C4' energy: -59.026 flat angles C4'-P-C4' energy: -64.467 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -858.528971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.528971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.928971 (E_RNA) where: Base-Base interactions energy: -481.604 where: short stacking energy: -225.819 Base-Backbone interact. energy: 2.076 local terms energy: -240.400856 where: bonds (distance) C4'-P energy: -57.842 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -42.954 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1358.731379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.731379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.731379 (E_RNA) where: Base-Base interactions energy: -853.819 where: short stacking energy: -333.571 Base-Backbone interact. energy: 0.848 local terms energy: -361.760270 where: bonds (distance) C4'-P energy: -74.439 bonds (distance) P-C4' energy: -65.342 flat angles C4'-P-C4' energy: -80.623 flat angles P-C4'-P energy: -40.684 tors. eta vs tors. theta energy: -100.673 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1338.750019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.750019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.550019 (E_RNA) where: Base-Base interactions energy: -814.319 where: short stacking energy: -338.226 Base-Backbone interact. energy: 0.474 local terms energy: -346.705492 where: bonds (distance) C4'-P energy: -62.054 bonds (distance) P-C4' energy: -68.161 flat angles C4'-P-C4' energy: -74.210 flat angles P-C4'-P energy: -46.622 tors. eta vs tors. theta energy: -95.658 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1264.214622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.214622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.014622 (E_RNA) where: Base-Base interactions energy: -732.513 where: short stacking energy: -309.468 Base-Backbone interact. energy: 0.934 local terms energy: -354.435424 where: bonds (distance) C4'-P energy: -73.513 bonds (distance) P-C4' energy: -74.407 flat angles C4'-P-C4' energy: -69.212 flat angles P-C4'-P energy: -51.710 tors. eta vs tors. theta energy: -85.593 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1216.822069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.822069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.822069 (E_RNA) where: Base-Base interactions energy: -765.292 where: short stacking energy: -310.448 Base-Backbone interact. energy: 0.483 local terms energy: -344.013268 where: bonds (distance) C4'-P energy: -64.377 bonds (distance) P-C4' energy: -63.552 flat angles C4'-P-C4' energy: -76.563 flat angles P-C4'-P energy: -47.966 tors. eta vs tors. theta energy: -91.555 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1188.153611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.153611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.953611 (E_RNA) where: Base-Base interactions energy: -748.128 where: short stacking energy: -316.414 Base-Backbone interact. energy: -0.841 local terms energy: -323.984876 where: bonds (distance) C4'-P energy: -58.125 bonds (distance) P-C4' energy: -56.740 flat angles C4'-P-C4' energy: -69.045 flat angles P-C4'-P energy: -50.670 tors. eta vs tors. theta energy: -89.405 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1105.815059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.815059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.415059 (E_RNA) where: Base-Base interactions energy: -628.741 where: short stacking energy: -282.879 Base-Backbone interact. energy: -0.778 local terms energy: -299.896409 where: bonds (distance) C4'-P energy: -50.322 bonds (distance) P-C4' energy: -67.229 flat angles C4'-P-C4' energy: -63.229 flat angles P-C4'-P energy: -40.915 tors. eta vs tors. theta energy: -78.202 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1083.953593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.953593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.353593 (E_RNA) where: Base-Base interactions energy: -591.283 where: short stacking energy: -282.279 Base-Backbone interact. energy: -0.747 local terms energy: -317.323064 where: bonds (distance) C4'-P energy: -65.661 bonds (distance) P-C4' energy: -53.964 flat angles C4'-P-C4' energy: -69.403 flat angles P-C4'-P energy: -55.057 tors. eta vs tors. theta energy: -73.240 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -966.930233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.930233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.730233 (E_RNA) where: Base-Base interactions energy: -527.798 where: short stacking energy: -220.310 Base-Backbone interact. energy: -1.253 local terms energy: -259.679494 where: bonds (distance) C4'-P energy: -51.227 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -68.938 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -838.681297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.681297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.081297 (E_RNA) where: Base-Base interactions energy: -442.910 where: short stacking energy: -191.217 Base-Backbone interact. energy: -0.361 local terms energy: -256.810043 where: bonds (distance) C4'-P energy: -68.261 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -57.607 flat angles P-C4'-P energy: -45.636 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -864.059322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.059322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.659322 (E_RNA) where: Base-Base interactions energy: -478.005 where: short stacking energy: -187.985 Base-Backbone interact. energy: 1.038 local terms energy: -246.692606 where: bonds (distance) C4'-P energy: -54.687 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -62.285 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1377.717555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.717555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.717555 (E_RNA) where: Base-Base interactions energy: -851.975 where: short stacking energy: -333.471 Base-Backbone interact. energy: -1.335 local terms energy: -380.407043 where: bonds (distance) C4'-P energy: -73.139 bonds (distance) P-C4' energy: -66.411 flat angles C4'-P-C4' energy: -81.928 flat angles P-C4'-P energy: -60.151 tors. eta vs tors. theta energy: -98.777 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1335.574671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.574671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.574671 (E_RNA) where: Base-Base interactions energy: -807.787 where: short stacking energy: -319.278 Base-Backbone interact. energy: -1.718 local terms energy: -346.069681 where: bonds (distance) C4'-P energy: -66.794 bonds (distance) P-C4' energy: -71.802 flat angles C4'-P-C4' energy: -70.696 flat angles P-C4'-P energy: -50.375 tors. eta vs tors. theta energy: -86.403 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1259.204796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.204796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.204796 (E_RNA) where: Base-Base interactions energy: -810.996 where: short stacking energy: -327.937 Base-Backbone interact. energy: 2.210 local terms energy: -342.418933 where: bonds (distance) C4'-P energy: -70.822 bonds (distance) P-C4' energy: -66.178 flat angles C4'-P-C4' energy: -66.226 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -94.517 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1231.119488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.119488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.119488 (E_RNA) where: Base-Base interactions energy: -708.012 where: short stacking energy: -305.487 Base-Backbone interact. energy: -1.140 local terms energy: -341.967713 where: bonds (distance) C4'-P energy: -57.426 bonds (distance) P-C4' energy: -75.146 flat angles C4'-P-C4' energy: -72.421 flat angles P-C4'-P energy: -43.521 tors. eta vs tors. theta energy: -93.453 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1180.921723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.921723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.121723 (E_RNA) where: Base-Base interactions energy: -748.934 where: short stacking energy: -300.846 Base-Backbone interact. energy: -2.420 local terms energy: -319.767602 where: bonds (distance) C4'-P energy: -68.977 bonds (distance) P-C4' energy: -63.073 flat angles C4'-P-C4' energy: -65.109 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -83.364 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1108.166418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.166418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.166418 (E_RNA) where: Base-Base interactions energy: -633.818 where: short stacking energy: -269.204 Base-Backbone interact. energy: -2.402 local terms energy: -291.946517 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -65.774 flat angles C4'-P-C4' energy: -63.881 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -78.103 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1054.265345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.265345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.665345 (E_RNA) where: Base-Base interactions energy: -607.920 where: short stacking energy: -247.126 Base-Backbone interact. energy: 2.969 local terms energy: -274.713930 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -62.142 flat angles C4'-P-C4' energy: -68.214 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -58.191 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -986.854821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.854821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.254821 (E_RNA) where: Base-Base interactions energy: -554.392 where: short stacking energy: -224.628 Base-Backbone interact. energy: 2.802 local terms energy: -260.664844 where: bonds (distance) C4'-P energy: -56.699 bonds (distance) P-C4' energy: -68.181 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -879.501763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.501763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.501763 (E_RNA) where: Base-Base interactions energy: -479.579 where: short stacking energy: -190.845 Base-Backbone interact. energy: 3.612 local terms energy: -268.534743 where: bonds (distance) C4'-P energy: -56.327 bonds (distance) P-C4' energy: -64.535 flat angles C4'-P-C4' energy: -56.689 flat angles P-C4'-P energy: -40.096 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -790.706519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.706519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.706519 (E_RNA) where: Base-Base interactions energy: -415.475 where: short stacking energy: -168.482 Base-Backbone interact. energy: -1.449 local terms energy: -229.782597 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -42.396 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1366.347187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.347187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.347187 (E_RNA) where: Base-Base interactions energy: -874.760 where: short stacking energy: -339.828 Base-Backbone interact. energy: 0.852 local terms energy: -348.438715 where: bonds (distance) C4'-P energy: -59.121 bonds (distance) P-C4' energy: -68.779 flat angles C4'-P-C4' energy: -74.306 flat angles P-C4'-P energy: -50.992 tors. eta vs tors. theta energy: -95.241 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1336.311939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.311939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.111939 (E_RNA) where: Base-Base interactions energy: -798.129 where: short stacking energy: -313.503 Base-Backbone interact. energy: -1.073 local terms energy: -358.909582 where: bonds (distance) C4'-P energy: -68.268 bonds (distance) P-C4' energy: -75.017 flat angles C4'-P-C4' energy: -82.435 flat angles P-C4'-P energy: -52.334 tors. eta vs tors. theta energy: -80.855 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1265.860649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.860649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.660649 (E_RNA) where: Base-Base interactions energy: -801.936 where: short stacking energy: -318.577 Base-Backbone interact. energy: 2.701 local terms energy: -351.426491 where: bonds (distance) C4'-P energy: -60.728 bonds (distance) P-C4' energy: -69.573 flat angles C4'-P-C4' energy: -81.810 flat angles P-C4'-P energy: -46.817 tors. eta vs tors. theta energy: -92.499 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1244.849051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.849051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.649051 (E_RNA) where: Base-Base interactions energy: -740.194 where: short stacking energy: -312.415 Base-Backbone interact. energy: -1.449 local terms energy: -325.006501 where: bonds (distance) C4'-P energy: -68.508 bonds (distance) P-C4' energy: -62.254 flat angles C4'-P-C4' energy: -62.977 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -93.453 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1172.465972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.465972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.065972 (E_RNA) where: Base-Base interactions energy: -723.921 where: short stacking energy: -300.206 Base-Backbone interact. energy: -2.133 local terms energy: -333.011902 where: bonds (distance) C4'-P energy: -64.193 bonds (distance) P-C4' energy: -72.188 flat angles C4'-P-C4' energy: -62.524 flat angles P-C4'-P energy: -47.474 tors. eta vs tors. theta energy: -86.633 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1145.455613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.455613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.255613 (E_RNA) where: Base-Base interactions energy: -656.927 where: short stacking energy: -284.113 Base-Backbone interact. energy: -2.006 local terms energy: -317.323018 where: bonds (distance) C4'-P energy: -56.985 bonds (distance) P-C4' energy: -66.246 flat angles C4'-P-C4' energy: -69.891 flat angles P-C4'-P energy: -47.988 tors. eta vs tors. theta energy: -76.213 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1045.111036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.111036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.311036 (E_RNA) where: Base-Base interactions energy: -579.999 where: short stacking energy: -238.381 Base-Backbone interact. energy: 0.016 local terms energy: -292.327898 where: bonds (distance) C4'-P energy: -52.618 bonds (distance) P-C4' energy: -69.476 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -46.973 tors. eta vs tors. theta energy: -70.342 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -968.463585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.463585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.663585 (E_RNA) where: Base-Base interactions energy: -536.463 where: short stacking energy: -211.042 Base-Backbone interact. energy: 0.276 local terms energy: -259.477079 where: bonds (distance) C4'-P energy: -58.151 bonds (distance) P-C4' energy: -64.117 flat angles C4'-P-C4' energy: -59.494 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -870.596174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.596174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.596174 (E_RNA) where: Base-Base interactions energy: -482.145 where: short stacking energy: -219.043 Base-Backbone interact. energy: 1.238 local terms energy: -254.689131 where: bonds (distance) C4'-P energy: -67.959 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -830.696119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.696119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.296119 (E_RNA) where: Base-Base interactions energy: -445.780 where: short stacking energy: -187.244 Base-Backbone interact. energy: -0.008 local terms energy: -253.508093 where: bonds (distance) C4'-P energy: -59.705 bonds (distance) P-C4' energy: -62.400 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1359.277361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.277361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.077361 (E_RNA) where: Base-Base interactions energy: -856.375 where: short stacking energy: -334.161 Base-Backbone interact. energy: -2.723 local terms energy: -357.979853 where: bonds (distance) C4'-P energy: -67.943 bonds (distance) P-C4' energy: -66.719 flat angles C4'-P-C4' energy: -77.273 flat angles P-C4'-P energy: -53.658 tors. eta vs tors. theta energy: -92.387 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1332.453645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.453645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.853645 (E_RNA) where: Base-Base interactions energy: -794.077 where: short stacking energy: -319.292 Base-Backbone interact. energy: -0.312 local terms energy: -363.465037 where: bonds (distance) C4'-P energy: -80.856 bonds (distance) P-C4' energy: -67.952 flat angles C4'-P-C4' energy: -71.147 flat angles P-C4'-P energy: -48.033 tors. eta vs tors. theta energy: -95.477 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1259.778164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.778164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.378164 (E_RNA) where: Base-Base interactions energy: -802.956 where: short stacking energy: -309.515 Base-Backbone interact. energy: -0.986 local terms energy: -342.436782 where: bonds (distance) C4'-P energy: -61.690 bonds (distance) P-C4' energy: -61.030 flat angles C4'-P-C4' energy: -77.055 flat angles P-C4'-P energy: -50.995 tors. eta vs tors. theta energy: -91.667 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1240.793662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.793662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.393662 (E_RNA) where: Base-Base interactions energy: -738.840 where: short stacking energy: -300.741 Base-Backbone interact. energy: -1.453 local terms energy: -324.100378 where: bonds (distance) C4'-P energy: -66.937 bonds (distance) P-C4' energy: -57.524 flat angles C4'-P-C4' energy: -66.871 flat angles P-C4'-P energy: -43.979 tors. eta vs tors. theta energy: -88.789 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1182.647392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.647392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.247392 (E_RNA) where: Base-Base interactions energy: -738.471 where: short stacking energy: -296.726 Base-Backbone interact. energy: -1.823 local terms energy: -328.953400 where: bonds (distance) C4'-P energy: -56.138 bonds (distance) P-C4' energy: -65.407 flat angles C4'-P-C4' energy: -74.183 flat angles P-C4'-P energy: -43.367 tors. eta vs tors. theta energy: -89.859 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1099.765173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.765173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.965173 (E_RNA) where: Base-Base interactions energy: -632.537 where: short stacking energy: -273.275 Base-Backbone interact. energy: 0.911 local terms energy: -295.339105 where: bonds (distance) C4'-P energy: -58.149 bonds (distance) P-C4' energy: -67.367 flat angles C4'-P-C4' energy: -63.359 flat angles P-C4'-P energy: -39.413 tors. eta vs tors. theta energy: -67.052 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1078.085172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.085172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.885172 (E_RNA) where: Base-Base interactions energy: -606.749 where: short stacking energy: -266.127 Base-Backbone interact. energy: 0.919 local terms energy: -294.054969 where: bonds (distance) C4'-P energy: -67.957 bonds (distance) P-C4' energy: -57.605 flat angles C4'-P-C4' energy: -69.677 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -73.274 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -986.912409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.912409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.312409 (E_RNA) where: Base-Base interactions energy: -545.425 where: short stacking energy: -223.295 Base-Backbone interact. energy: 0.550 local terms energy: -267.436999 where: bonds (distance) C4'-P energy: -55.226 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -70.641 flat angles P-C4'-P energy: -48.744 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -884.143497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.143497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.943497 (E_RNA) where: Base-Base interactions energy: -479.908 where: short stacking energy: -234.539 Base-Backbone interact. energy: -1.037 local terms energy: -260.998245 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -63.329 flat angles P-C4'-P energy: -42.141 tors. eta vs tors. theta energy: -55.870 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -778.894908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.894908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.294908 (E_RNA) where: Base-Base interactions energy: -414.420 where: short stacking energy: -176.030 Base-Backbone interact. energy: -0.017 local terms energy: -225.858650 where: bonds (distance) C4'-P energy: -58.000 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -32.412 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1365.235078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.235078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.235078 (E_RNA) where: Base-Base interactions energy: -858.647 where: short stacking energy: -329.083 Base-Backbone interact. energy: -2.167 local terms energy: -360.421213 where: bonds (distance) C4'-P energy: -60.358 bonds (distance) P-C4' energy: -69.387 flat angles C4'-P-C4' energy: -72.916 flat angles P-C4'-P energy: -57.654 tors. eta vs tors. theta energy: -100.106 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1340.347821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.347821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.147821 (E_RNA) where: Base-Base interactions energy: -822.032 where: short stacking energy: -339.814 Base-Backbone interact. energy: -0.663 local terms energy: -339.453064 where: bonds (distance) C4'-P energy: -65.917 bonds (distance) P-C4' energy: -65.199 flat angles C4'-P-C4' energy: -64.795 flat angles P-C4'-P energy: -45.671 tors. eta vs tors. theta energy: -97.871 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1245.099264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.099264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.499264 (E_RNA) where: Base-Base interactions energy: -782.985 where: short stacking energy: -320.849 Base-Backbone interact. energy: 0.726 local terms energy: -351.239747 where: bonds (distance) C4'-P energy: -58.904 bonds (distance) P-C4' energy: -73.235 flat angles C4'-P-C4' energy: -79.202 flat angles P-C4'-P energy: -46.253 tors. eta vs tors. theta energy: -93.645 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1248.345520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.345520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.545520 (E_RNA) where: Base-Base interactions energy: -730.526 where: short stacking energy: -308.970 Base-Backbone interact. energy: -0.883 local terms energy: -344.136598 where: bonds (distance) C4'-P energy: -62.330 bonds (distance) P-C4' energy: -69.303 flat angles C4'-P-C4' energy: -68.780 flat angles P-C4'-P energy: -54.747 tors. eta vs tors. theta energy: -88.978 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1179.212402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.212402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.012402 (E_RNA) where: Base-Base interactions energy: -738.033 where: short stacking energy: -305.660 Base-Backbone interact. energy: 2.108 local terms energy: -328.088105 where: bonds (distance) C4'-P energy: -51.718 bonds (distance) P-C4' energy: -66.644 flat angles C4'-P-C4' energy: -65.758 flat angles P-C4'-P energy: -50.310 tors. eta vs tors. theta energy: -93.658 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1098.907476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.907476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.107476 (E_RNA) where: Base-Base interactions energy: -616.090 where: short stacking energy: -257.375 Base-Backbone interact. energy: -0.872 local terms energy: -309.144548 where: bonds (distance) C4'-P energy: -59.047 bonds (distance) P-C4' energy: -69.298 flat angles C4'-P-C4' energy: -72.504 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -69.544 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1066.343472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.343472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.943472 (E_RNA) where: Base-Base interactions energy: -582.742 where: short stacking energy: -235.793 Base-Backbone interact. energy: -0.593 local terms energy: -306.607955 where: bonds (distance) C4'-P energy: -62.950 bonds (distance) P-C4' energy: -65.346 flat angles C4'-P-C4' energy: -68.685 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -70.388 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1027.001617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.001617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.401617 (E_RNA) where: Base-Base interactions energy: -566.779 where: short stacking energy: -239.468 Base-Backbone interact. energy: 1.377 local terms energy: -286.999376 where: bonds (distance) C4'-P energy: -55.557 bonds (distance) P-C4' energy: -55.390 flat angles C4'-P-C4' energy: -73.594 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -64.298 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -849.817993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.817993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.817993 (E_RNA) where: Base-Base interactions energy: -453.625 where: short stacking energy: -194.607 Base-Backbone interact. energy: 1.233 local terms energy: -262.426027 where: bonds (distance) C4'-P energy: -63.263 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -58.495 flat angles P-C4'-P energy: -53.892 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -822.652845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.652845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.052845 (E_RNA) where: Base-Base interactions energy: -450.202 where: short stacking energy: -187.898 Base-Backbone interact. energy: 2.453 local terms energy: -236.303830 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -60.559 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1370.244447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.244447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.044447 (E_RNA) where: Base-Base interactions energy: -842.788 where: short stacking energy: -336.991 Base-Backbone interact. energy: -2.063 local terms energy: -347.193643 where: bonds (distance) C4'-P energy: -68.865 bonds (distance) P-C4' energy: -59.497 flat angles C4'-P-C4' energy: -74.325 flat angles P-C4'-P energy: -51.963 tors. eta vs tors. theta energy: -92.545 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1354.713078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.713078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.313078 (E_RNA) where: Base-Base interactions energy: -859.203 where: short stacking energy: -332.737 Base-Backbone interact. energy: -2.044 local terms energy: -353.066363 where: bonds (distance) C4'-P energy: -72.209 bonds (distance) P-C4' energy: -72.082 flat angles C4'-P-C4' energy: -72.606 flat angles P-C4'-P energy: -49.700 tors. eta vs tors. theta energy: -86.470 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1254.767871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.767871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.567871 (E_RNA) where: Base-Base interactions energy: -756.055 where: short stacking energy: -327.504 Base-Backbone interact. energy: 1.097 local terms energy: -321.609830 where: bonds (distance) C4'-P energy: -55.928 bonds (distance) P-C4' energy: -66.868 flat angles C4'-P-C4' energy: -66.240 flat angles P-C4'-P energy: -44.926 tors. eta vs tors. theta energy: -87.647 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1198.338824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.338824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.138824 (E_RNA) where: Base-Base interactions energy: -753.096 where: short stacking energy: -305.974 Base-Backbone interact. energy: -0.012 local terms energy: -330.030561 where: bonds (distance) C4'-P energy: -60.285 bonds (distance) P-C4' energy: -69.222 flat angles C4'-P-C4' energy: -76.383 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -83.474 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1121.832340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.832340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.232340 (E_RNA) where: Base-Base interactions energy: -633.355 where: short stacking energy: -269.184 Base-Backbone interact. energy: -1.181 local terms energy: -312.696430 where: bonds (distance) C4'-P energy: -58.830 bonds (distance) P-C4' energy: -69.136 flat angles C4'-P-C4' energy: -70.560 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -78.787 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1175.487609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.487609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.087609 (E_RNA) where: Base-Base interactions energy: -741.895 where: short stacking energy: -314.234 Base-Backbone interact. energy: -0.796 local terms energy: -319.396688 where: bonds (distance) C4'-P energy: -64.748 bonds (distance) P-C4' energy: -56.111 flat angles C4'-P-C4' energy: -65.028 flat angles P-C4'-P energy: -41.793 tors. eta vs tors. theta energy: -91.717 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1098.188695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.188695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.188695 (E_RNA) where: Base-Base interactions energy: -623.618 where: short stacking energy: -271.996 Base-Backbone interact. energy: -0.884 local terms energy: -302.686794 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -68.441 flat angles C4'-P-C4' energy: -60.011 flat angles P-C4'-P energy: -49.138 tors. eta vs tors. theta energy: -72.471 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -994.690241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.690241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.090241 (E_RNA) where: Base-Base interactions energy: -571.234 where: short stacking energy: -234.566 Base-Backbone interact. energy: -1.632 local terms energy: -247.225081 where: bonds (distance) C4'-P energy: -54.378 bonds (distance) P-C4' energy: -55.013 flat angles C4'-P-C4' energy: -52.033 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -54.498 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -857.173445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.173445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.573445 (E_RNA) where: Base-Base interactions energy: -467.617 where: short stacking energy: -198.052 Base-Backbone interact. energy: 0.887 local terms energy: -251.843373 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -53.124 flat angles C4'-P-C4' energy: -67.877 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -44.523 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -843.097753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.097753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.697753 (E_RNA) where: Base-Base interactions energy: -464.964 where: short stacking energy: -204.935 Base-Backbone interact. energy: 0.967 local terms energy: -238.700973 where: bonds (distance) C4'-P energy: -70.235 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1403.600975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.600975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.000975 (E_RNA) where: Base-Base interactions energy: -856.709 where: short stacking energy: -343.889 Base-Backbone interact. energy: 0.871 local terms energy: -373.162333 where: bonds (distance) C4'-P energy: -73.426 bonds (distance) P-C4' energy: -71.275 flat angles C4'-P-C4' energy: -75.749 flat angles P-C4'-P energy: -55.727 tors. eta vs tors. theta energy: -96.985 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1337.689855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.689855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.489855 (E_RNA) where: Base-Base interactions energy: -847.801 where: short stacking energy: -322.764 Base-Backbone interact. energy: -1.534 local terms energy: -346.155259 where: bonds (distance) C4'-P energy: -62.447 bonds (distance) P-C4' energy: -59.804 flat angles C4'-P-C4' energy: -80.455 flat angles P-C4'-P energy: -44.490 tors. eta vs tors. theta energy: -98.960 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1254.838070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.838070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.838070 (E_RNA) where: Base-Base interactions energy: -738.791 where: short stacking energy: -321.917 Base-Backbone interact. energy: 1.594 local terms energy: -346.640908 where: bonds (distance) C4'-P energy: -58.762 bonds (distance) P-C4' energy: -72.599 flat angles C4'-P-C4' energy: -72.131 flat angles P-C4'-P energy: -56.274 tors. eta vs tors. theta energy: -86.875 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1208.334365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.334365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.134365 (E_RNA) where: Base-Base interactions energy: -760.955 where: short stacking energy: -305.189 Base-Backbone interact. energy: -1.051 local terms energy: -331.127997 where: bonds (distance) C4'-P energy: -73.042 bonds (distance) P-C4' energy: -65.322 flat angles C4'-P-C4' energy: -70.071 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -82.122 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1143.441633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.441633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.441633 (E_RNA) where: Base-Base interactions energy: -664.114 where: short stacking energy: -260.448 Base-Backbone interact. energy: -2.039 local terms energy: -306.289383 where: bonds (distance) C4'-P energy: -63.079 bonds (distance) P-C4' energy: -72.404 flat angles C4'-P-C4' energy: -66.193 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -71.246 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1116.803194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.803194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.803194 (E_RNA) where: Base-Base interactions energy: -639.370 where: short stacking energy: -281.301 Base-Backbone interact. energy: -0.833 local terms energy: -296.600468 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -59.123 flat angles C4'-P-C4' energy: -60.907 flat angles P-C4'-P energy: -52.086 tors. eta vs tors. theta energy: -81.460 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1142.121570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.121570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.921570 (E_RNA) where: Base-Base interactions energy: -712.813 where: short stacking energy: -298.917 Base-Backbone interact. energy: 0.955 local terms energy: -324.063629 where: bonds (distance) C4'-P energy: -69.108 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -70.359 flat angles P-C4'-P energy: -49.872 tors. eta vs tors. theta energy: -88.407 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -979.597543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.597543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.997543 (E_RNA) where: Base-Base interactions energy: -549.806 where: short stacking energy: -210.610 Base-Backbone interact. energy: -0.194 local terms energy: -254.997539 where: bonds (distance) C4'-P energy: -50.593 bonds (distance) P-C4' energy: -57.378 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -57.940 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -886.707335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.707335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.507335 (E_RNA) where: Base-Base interactions energy: -500.589 where: short stacking energy: -222.474 Base-Backbone interact. energy: -1.611 local terms energy: -242.307631 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -59.343 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -57.714 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -802.771389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.771389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.371389 (E_RNA) where: Base-Base interactions energy: -457.110 where: short stacking energy: -179.562 Base-Backbone interact. energy: -1.062 local terms energy: -204.199235 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -39.976 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1388.406089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.406089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.406089 (E_RNA) where: Base-Base interactions energy: -857.389 where: short stacking energy: -351.140 Base-Backbone interact. energy: -1.436 local terms energy: -385.581051 where: bonds (distance) C4'-P energy: -69.376 bonds (distance) P-C4' energy: -71.744 flat angles C4'-P-C4' energy: -77.731 flat angles P-C4'-P energy: -61.352 tors. eta vs tors. theta energy: -105.377 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1328.299303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.299303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.099303 (E_RNA) where: Base-Base interactions energy: -801.711 where: short stacking energy: -336.298 Base-Backbone interact. energy: 1.505 local terms energy: -349.892976 where: bonds (distance) C4'-P energy: -59.546 bonds (distance) P-C4' energy: -64.341 flat angles C4'-P-C4' energy: -79.053 flat angles P-C4'-P energy: -53.881 tors. eta vs tors. theta energy: -93.073 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1261.903569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.903569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.503569 (E_RNA) where: Base-Base interactions energy: -740.297 where: short stacking energy: -320.376 Base-Backbone interact. energy: -0.288 local terms energy: -344.917984 where: bonds (distance) C4'-P energy: -76.576 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -67.358 flat angles P-C4'-P energy: -56.550 tors. eta vs tors. theta energy: -88.917 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1226.772810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.772810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.572810 (E_RNA) where: Base-Base interactions energy: -772.117 where: short stacking energy: -331.130 Base-Backbone interact. energy: -0.183 local terms energy: -339.272842 where: bonds (distance) C4'-P energy: -64.533 bonds (distance) P-C4' energy: -60.459 flat angles C4'-P-C4' energy: -64.070 flat angles P-C4'-P energy: -52.227 tors. eta vs tors. theta energy: -97.984 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1148.795173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.795173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.395173 (E_RNA) where: Base-Base interactions energy: -655.005 where: short stacking energy: -269.424 Base-Backbone interact. energy: 2.110 local terms energy: -319.500034 where: bonds (distance) C4'-P energy: -72.328 bonds (distance) P-C4' energy: -61.484 flat angles C4'-P-C4' energy: -70.759 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -73.303 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1102.259083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.259083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.659083 (E_RNA) where: Base-Base interactions energy: -622.303 where: short stacking energy: -270.939 Base-Backbone interact. energy: -0.801 local terms energy: -304.555428 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -65.591 flat angles C4'-P-C4' energy: -70.730 flat angles P-C4'-P energy: -50.104 tors. eta vs tors. theta energy: -69.643 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1114.337942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.337942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.137942 (E_RNA) where: Base-Base interactions energy: -708.966 where: short stacking energy: -311.356 Base-Backbone interact. energy: 3.994 local terms energy: -294.165541 where: bonds (distance) C4'-P energy: -56.551 bonds (distance) P-C4' energy: -60.136 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -82.013 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -974.884288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.884288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.684288 (E_RNA) where: Base-Base interactions energy: -520.770 where: short stacking energy: -209.080 Base-Backbone interact. energy: -0.508 local terms energy: -275.406466 where: bonds (distance) C4'-P energy: -58.017 bonds (distance) P-C4' energy: -57.991 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -49.870 tors. eta vs tors. theta energy: -55.803 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -822.367153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.367153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.167153 (E_RNA) where: Base-Base interactions energy: -450.554 where: short stacking energy: -205.990 Base-Backbone interact. energy: 1.406 local terms energy: -240.019098 where: bonds (distance) C4'-P energy: -52.051 bonds (distance) P-C4' energy: -56.143 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -823.290984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.290984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.290984 (E_RNA) where: Base-Base interactions energy: -453.203 where: short stacking energy: -182.022 Base-Backbone interact. energy: -1.836 local terms energy: -233.252727 where: bonds (distance) C4'-P energy: -59.388 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1389.661260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.661260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.061260 (E_RNA) where: Base-Base interactions energy: -889.380 where: short stacking energy: -351.382 Base-Backbone interact. energy: -1.064 local terms energy: -360.617197 where: bonds (distance) C4'-P energy: -73.462 bonds (distance) P-C4' energy: -60.967 flat angles C4'-P-C4' energy: -77.018 flat angles P-C4'-P energy: -51.531 tors. eta vs tors. theta energy: -97.638 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1350.458386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.458386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.858386 (E_RNA) where: Base-Base interactions energy: -797.826 where: short stacking energy: -315.150 Base-Backbone interact. energy: -0.852 local terms energy: -377.180738 where: bonds (distance) C4'-P energy: -76.035 bonds (distance) P-C4' energy: -83.346 flat angles C4'-P-C4' energy: -76.727 flat angles P-C4'-P energy: -49.744 tors. eta vs tors. theta energy: -91.329 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1253.650992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.650992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.650992 (E_RNA) where: Base-Base interactions energy: -740.364 where: short stacking energy: -313.156 Base-Backbone interact. energy: -0.638 local terms energy: -332.648750 where: bonds (distance) C4'-P energy: -65.304 bonds (distance) P-C4' energy: -70.252 flat angles C4'-P-C4' energy: -71.888 flat angles P-C4'-P energy: -44.583 tors. eta vs tors. theta energy: -80.621 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1208.769420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.769420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.569420 (E_RNA) where: Base-Base interactions energy: -766.743 where: short stacking energy: -303.876 Base-Backbone interact. energy: -0.223 local terms energy: -326.602833 where: bonds (distance) C4'-P energy: -64.685 bonds (distance) P-C4' energy: -56.846 flat angles C4'-P-C4' energy: -66.262 flat angles P-C4'-P energy: -48.097 tors. eta vs tors. theta energy: -90.713 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1129.636325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.636325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.236325 (E_RNA) where: Base-Base interactions energy: -643.813 where: short stacking energy: -272.703 Base-Backbone interact. energy: -1.492 local terms energy: -307.930836 where: bonds (distance) C4'-P energy: -56.666 bonds (distance) P-C4' energy: -73.555 flat angles C4'-P-C4' energy: -58.509 flat angles P-C4'-P energy: -47.126 tors. eta vs tors. theta energy: -72.075 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1101.117650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.117650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.517650 (E_RNA) where: Base-Base interactions energy: -607.380 where: short stacking energy: -265.520 Base-Backbone interact. energy: -0.565 local terms energy: -318.572892 where: bonds (distance) C4'-P energy: -62.079 bonds (distance) P-C4' energy: -71.927 flat angles C4'-P-C4' energy: -69.771 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -76.337 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1101.480010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.480010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.880010 (E_RNA) where: Base-Base interactions energy: -684.550 where: short stacking energy: -288.752 Base-Backbone interact. energy: 0.313 local terms energy: -305.643088 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -65.589 flat angles C4'-P-C4' energy: -69.096 flat angles P-C4'-P energy: -51.776 tors. eta vs tors. theta energy: -77.993 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -968.110980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.110980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.710980 (E_RNA) where: Base-Base interactions energy: -520.970 where: short stacking energy: -210.128 Base-Backbone interact. energy: 0.008 local terms energy: -270.749548 where: bonds (distance) C4'-P energy: -56.186 bonds (distance) P-C4' energy: -57.526 flat angles C4'-P-C4' energy: -68.310 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -56.212 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -850.145122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.145122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.745122 (E_RNA) where: Base-Base interactions energy: -469.039 where: short stacking energy: -195.888 Base-Backbone interact. energy: -2.150 local terms energy: -238.556326 where: bonds (distance) C4'-P energy: -52.565 bonds (distance) P-C4' energy: -59.951 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -825.782722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.782722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.782722 (E_RNA) where: Base-Base interactions energy: -458.178 where: short stacking energy: -196.340 Base-Backbone interact. energy: -0.665 local terms energy: -231.940094 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -70.006 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1386.509471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.509471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.709471 (E_RNA) where: Base-Base interactions energy: -870.130 where: short stacking energy: -344.567 Base-Backbone interact. energy: -1.936 local terms energy: -377.644430 where: bonds (distance) C4'-P energy: -64.855 bonds (distance) P-C4' energy: -72.043 flat angles C4'-P-C4' energy: -82.740 flat angles P-C4'-P energy: -58.282 tors. eta vs tors. theta energy: -99.724 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -1349.561399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.561399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.361399 (E_RNA) where: Base-Base interactions energy: -805.927 where: short stacking energy: -330.297 Base-Backbone interact. energy: -0.603 local terms energy: -364.831794 where: bonds (distance) C4'-P energy: -69.843 bonds (distance) P-C4' energy: -69.451 flat angles C4'-P-C4' energy: -80.233 flat angles P-C4'-P energy: -51.329 tors. eta vs tors. theta energy: -93.976 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1254.884566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.884566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.884566 (E_RNA) where: Base-Base interactions energy: -733.011 where: short stacking energy: -314.094 Base-Backbone interact. energy: -2.768 local terms energy: -339.106200 where: bonds (distance) C4'-P energy: -64.880 bonds (distance) P-C4' energy: -60.407 flat angles C4'-P-C4' energy: -81.671 flat angles P-C4'-P energy: -49.241 tors. eta vs tors. theta energy: -82.907 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1216.789164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.789164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.389164 (E_RNA) where: Base-Base interactions energy: -759.029 where: short stacking energy: -318.183 Base-Backbone interact. energy: 1.665 local terms energy: -355.024849 where: bonds (distance) C4'-P energy: -70.702 bonds (distance) P-C4' energy: -59.471 flat angles C4'-P-C4' energy: -69.644 flat angles P-C4'-P energy: -55.924 tors. eta vs tors. theta energy: -99.284 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1138.071198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.071198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.671198 (E_RNA) where: Base-Base interactions energy: -652.467 where: short stacking energy: -277.145 Base-Backbone interact. energy: -0.563 local terms energy: -308.641071 where: bonds (distance) C4'-P energy: -57.151 bonds (distance) P-C4' energy: -52.265 flat angles C4'-P-C4' energy: -66.668 flat angles P-C4'-P energy: -52.402 tors. eta vs tors. theta energy: -80.155 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1124.082049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.082049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.082049 (E_RNA) where: Base-Base interactions energy: -653.807 where: short stacking energy: -262.717 Base-Backbone interact. energy: -0.771 local terms energy: -298.503850 where: bonds (distance) C4'-P energy: -62.293 bonds (distance) P-C4' energy: -60.138 flat angles C4'-P-C4' energy: -68.139 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -70.283 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1122.209768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.209768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.009768 (E_RNA) where: Base-Base interactions energy: -680.141 where: short stacking energy: -295.715 Base-Backbone interact. energy: -0.647 local terms energy: -326.222090 where: bonds (distance) C4'-P energy: -63.444 bonds (distance) P-C4' energy: -60.805 flat angles C4'-P-C4' energy: -78.539 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -86.338 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1008.574512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.574512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.374512 (E_RNA) where: Base-Base interactions energy: -547.091 where: short stacking energy: -215.902 Base-Backbone interact. energy: -1.463 local terms energy: -281.820555 where: bonds (distance) C4'-P energy: -57.290 bonds (distance) P-C4' energy: -63.181 flat angles C4'-P-C4' energy: -64.106 flat angles P-C4'-P energy: -45.017 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -880.750705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.750705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.750705 (E_RNA) where: Base-Base interactions energy: -491.659 where: short stacking energy: -208.434 Base-Backbone interact. energy: 2.119 local terms energy: -256.210433 where: bonds (distance) C4'-P energy: -70.019 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -61.854 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -825.588042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.588042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.788042 (E_RNA) where: Base-Base interactions energy: -456.228 where: short stacking energy: -185.747 Base-Backbone interact. energy: -1.182 local terms energy: -231.378308 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -56.718 flat angles C4'-P-C4' energy: -58.154 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1376.994917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.994917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.594917 (E_RNA) where: Base-Base interactions energy: -869.593 where: short stacking energy: -353.454 Base-Backbone interact. energy: -2.376 local terms energy: -364.626101 where: bonds (distance) C4'-P energy: -64.764 bonds (distance) P-C4' energy: -66.039 flat angles C4'-P-C4' energy: -80.515 flat angles P-C4'-P energy: -51.869 tors. eta vs tors. theta energy: -101.439 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1332.918701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.918701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.918701 (E_RNA) where: Base-Base interactions energy: -796.820 where: short stacking energy: -323.840 Base-Backbone interact. energy: 0.811 local terms energy: -356.909427 where: bonds (distance) C4'-P energy: -59.441 bonds (distance) P-C4' energy: -77.777 flat angles C4'-P-C4' energy: -74.180 flat angles P-C4'-P energy: -51.844 tors. eta vs tors. theta energy: -93.666 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1264.807894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.807894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.407894 (E_RNA) where: Base-Base interactions energy: -735.411 where: short stacking energy: -302.975 Base-Backbone interact. energy: -1.284 local terms energy: -351.713211 where: bonds (distance) C4'-P energy: -60.336 bonds (distance) P-C4' energy: -75.594 flat angles C4'-P-C4' energy: -73.127 flat angles P-C4'-P energy: -58.229 tors. eta vs tors. theta energy: -84.427 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1221.906147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.906147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.506147 (E_RNA) where: Base-Base interactions energy: -771.629 where: short stacking energy: -336.870 Base-Backbone interact. energy: 1.209 local terms energy: -338.085436 where: bonds (distance) C4'-P energy: -53.697 bonds (distance) P-C4' energy: -71.955 flat angles C4'-P-C4' energy: -73.470 flat angles P-C4'-P energy: -42.241 tors. eta vs tors. theta energy: -96.723 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1153.826441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.826441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.226441 (E_RNA) where: Base-Base interactions energy: -642.533 where: short stacking energy: -291.669 Base-Backbone interact. energy: -1.051 local terms energy: -335.641931 where: bonds (distance) C4'-P energy: -69.813 bonds (distance) P-C4' energy: -62.753 flat angles C4'-P-C4' energy: -71.682 flat angles P-C4'-P energy: -47.197 tors. eta vs tors. theta energy: -84.197 Dist. restrs. and SS energy: -174.600 (S_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: 189 Temperature: 1.150000 Total energy: -1114.211256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.211256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.011256 (E_RNA) where: Base-Base interactions energy: -636.058 where: short stacking energy: -257.562 Base-Backbone interact. energy: -0.559 local terms energy: -299.393618 where: bonds (distance) C4'-P energy: -59.483 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -70.033 flat angles P-C4'-P energy: -48.559 tors. eta vs tors. theta energy: -67.568 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1107.033400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.033400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.633400 (E_RNA) where: Base-Base interactions energy: -695.541 where: short stacking energy: -284.435 Base-Backbone interact. energy: 1.460 local terms energy: -299.552340 where: bonds (distance) C4'-P energy: -48.718 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -68.167 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -89.347 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1000.234226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.234226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.234226 (E_RNA) where: Base-Base interactions energy: -577.213 where: short stacking energy: -243.367 Base-Backbone interact. energy: -3.429 local terms energy: -239.592474 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -56.983 flat angles P-C4'-P energy: -44.624 tors. eta vs tors. theta energy: -53.249 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -845.925316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.925316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.525316 (E_RNA) where: Base-Base interactions energy: -461.231 where: short stacking energy: -201.405 Base-Backbone interact. energy: 4.007 local terms energy: -248.301247 where: bonds (distance) C4'-P energy: -57.594 bonds (distance) P-C4' energy: -56.457 flat angles C4'-P-C4' energy: -59.612 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -802.739473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.739473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.939473 (E_RNA) where: Base-Base interactions energy: -441.578 where: short stacking energy: -191.800 Base-Backbone interact. energy: 0.024 local terms energy: -224.385368 where: bonds (distance) C4'-P energy: -56.144 bonds (distance) P-C4' energy: -56.602 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -33.524 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1397.733349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.733349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.333349 (E_RNA) where: Base-Base interactions energy: -884.055 where: short stacking energy: -352.409 Base-Backbone interact. energy: -2.314 local terms energy: -370.964405 where: bonds (distance) C4'-P energy: -76.867 bonds (distance) P-C4' energy: -59.190 flat angles C4'-P-C4' energy: -75.378 flat angles P-C4'-P energy: -59.289 tors. eta vs tors. theta energy: -100.240 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1334.989372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.989372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.989372 (E_RNA) where: Base-Base interactions energy: -811.831 where: short stacking energy: -340.947 Base-Backbone interact. energy: 2.283 local terms energy: -345.441673 where: bonds (distance) C4'-P energy: -64.115 bonds (distance) P-C4' energy: -73.497 flat angles C4'-P-C4' energy: -71.901 flat angles P-C4'-P energy: -44.689 tors. eta vs tors. theta energy: -91.239 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1273.236181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.236181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.436181 (E_RNA) where: Base-Base interactions energy: -743.666 where: short stacking energy: -310.925 Base-Backbone interact. energy: -1.775 local terms energy: -354.995102 where: bonds (distance) C4'-P energy: -73.677 bonds (distance) P-C4' energy: -70.109 flat angles C4'-P-C4' energy: -68.268 flat angles P-C4'-P energy: -47.565 tors. eta vs tors. theta energy: -95.377 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1221.870353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.870353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.270353 (E_RNA) where: Base-Base interactions energy: -762.227 where: short stacking energy: -313.228 Base-Backbone interact. energy: 1.275 local terms energy: -349.318692 where: bonds (distance) C4'-P energy: -59.305 bonds (distance) P-C4' energy: -62.523 flat angles C4'-P-C4' energy: -73.902 flat angles P-C4'-P energy: -55.845 tors. eta vs tors. theta energy: -97.744 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1114.922944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.922944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.522944 (E_RNA) where: Base-Base interactions energy: -648.407 where: short stacking energy: -278.049 Base-Backbone interact. energy: -1.455 local terms energy: -288.660572 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -55.569 flat angles C4'-P-C4' energy: -70.314 flat angles P-C4'-P energy: -43.440 tors. eta vs tors. theta energy: -70.060 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1139.269266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.269266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.869266 (E_RNA) where: Base-Base interactions energy: -656.135 where: short stacking energy: -285.919 Base-Backbone interact. energy: -2.278 local terms energy: -304.456148 where: bonds (distance) C4'-P energy: -67.520 bonds (distance) P-C4' energy: -72.151 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -41.438 tors. eta vs tors. theta energy: -72.791 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1036.366936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.366936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.566936 (E_RNA) where: Base-Base interactions energy: -594.111 where: short stacking energy: -255.628 Base-Backbone interact. energy: -1.853 local terms energy: -267.603273 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -58.269 flat angles C4'-P-C4' energy: -58.274 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -69.227 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1044.446938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.446938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.246938 (E_RNA) where: Base-Base interactions energy: -654.505 where: short stacking energy: -253.048 Base-Backbone interact. energy: -3.365 local terms energy: -271.377133 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -61.966 flat angles C4'-P-C4' energy: -59.793 flat angles P-C4'-P energy: -48.947 tors. eta vs tors. theta energy: -57.897 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -848.226923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.226923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.226923 (E_RNA) where: Base-Base interactions energy: -439.070 where: short stacking energy: -196.346 Base-Backbone interact. energy: 2.459 local terms energy: -267.616194 where: bonds (distance) C4'-P energy: -57.054 bonds (distance) P-C4' energy: -66.321 flat angles C4'-P-C4' energy: -57.705 flat angles P-C4'-P energy: -38.625 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -846.224682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.224682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.024682 (E_RNA) where: Base-Base interactions energy: -479.066 where: short stacking energy: -189.153 Base-Backbone interact. energy: -0.360 local terms energy: -224.598240 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -52.879 flat angles C4'-P-C4' energy: -66.699 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -31.801 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1393.784467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.784467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.384467 (E_RNA) where: Base-Base interactions energy: -875.929 where: short stacking energy: -342.820 Base-Backbone interact. energy: -2.153 local terms energy: -375.301878 where: bonds (distance) C4'-P energy: -66.715 bonds (distance) P-C4' energy: -65.060 flat angles C4'-P-C4' energy: -82.389 flat angles P-C4'-P energy: -55.507 tors. eta vs tors. theta energy: -105.632 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1353.524008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.524008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.924008 (E_RNA) where: Base-Base interactions energy: -819.283 where: short stacking energy: -337.446 Base-Backbone interact. energy: 0.976 local terms energy: -360.616792 where: bonds (distance) C4'-P energy: -72.807 bonds (distance) P-C4' energy: -67.170 flat angles C4'-P-C4' energy: -69.473 flat angles P-C4'-P energy: -51.100 tors. eta vs tors. theta energy: -100.066 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1263.821263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.821263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.621263 (E_RNA) where: Base-Base interactions energy: -748.190 where: short stacking energy: -329.222 Base-Backbone interact. energy: -2.052 local terms energy: -335.379462 where: bonds (distance) C4'-P energy: -60.361 bonds (distance) P-C4' energy: -66.229 flat angles C4'-P-C4' energy: -69.280 flat angles P-C4'-P energy: -45.738 tors. eta vs tors. theta energy: -93.771 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1235.407376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.407376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.807376 (E_RNA) where: Base-Base interactions energy: -804.557 where: short stacking energy: -314.141 Base-Backbone interact. energy: 0.584 local terms energy: -319.834510 where: bonds (distance) C4'-P energy: -63.659 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -73.615 flat angles P-C4'-P energy: -49.885 tors. eta vs tors. theta energy: -80.358 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1128.723389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.723389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.523389 (E_RNA) where: Base-Base interactions energy: -649.673 where: short stacking energy: -284.271 Base-Backbone interact. energy: 0.325 local terms energy: -310.175251 where: bonds (distance) C4'-P energy: -55.066 bonds (distance) P-C4' energy: -62.398 flat angles C4'-P-C4' energy: -65.513 flat angles P-C4'-P energy: -42.785 tors. eta vs tors. theta energy: -84.413 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1158.849112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.849112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.649112 (E_RNA) where: Base-Base interactions energy: -674.374 where: short stacking energy: -287.166 Base-Backbone interact. energy: 1.353 local terms energy: -307.627474 where: bonds (distance) C4'-P energy: -59.320 bonds (distance) P-C4' energy: -59.939 flat angles C4'-P-C4' energy: -70.114 flat angles P-C4'-P energy: -43.586 tors. eta vs tors. theta energy: -74.670 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1059.916056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.916056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.716056 (E_RNA) where: Base-Base interactions energy: -590.289 where: short stacking energy: -262.002 Base-Backbone interact. energy: -0.957 local terms energy: -290.470040 where: bonds (distance) C4'-P energy: -49.115 bonds (distance) P-C4' energy: -61.122 flat angles C4'-P-C4' energy: -58.948 flat angles P-C4'-P energy: -49.328 tors. eta vs tors. theta energy: -71.957 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1054.412696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.412696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.412696 (E_RNA) where: Base-Base interactions energy: -648.894 where: short stacking energy: -244.612 Base-Backbone interact. energy: 0.470 local terms energy: -297.989011 where: bonds (distance) C4'-P energy: -68.505 bonds (distance) P-C4' energy: -62.420 flat angles C4'-P-C4' energy: -56.864 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -73.520 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -807.639003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.639003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.639003 (E_RNA) where: Base-Base interactions energy: -421.376 where: short stacking energy: -182.897 Base-Backbone interact. energy: -1.116 local terms energy: -241.147507 where: bonds (distance) C4'-P energy: -55.228 bonds (distance) P-C4' energy: -59.224 flat angles C4'-P-C4' energy: -61.374 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -845.010291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.010291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.810291 (E_RNA) where: Base-Base interactions energy: -462.345 where: short stacking energy: -202.962 Base-Backbone interact. energy: 0.542 local terms energy: -241.007233 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -59.340 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1369.769529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.769529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.769529 (E_RNA) where: Base-Base interactions energy: -863.219 where: short stacking energy: -342.962 Base-Backbone interact. energy: -3.471 local terms energy: -359.079278 where: bonds (distance) C4'-P energy: -67.082 bonds (distance) P-C4' energy: -67.889 flat angles C4'-P-C4' energy: -65.441 flat angles P-C4'-P energy: -54.523 tors. eta vs tors. theta energy: -104.144 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1340.649258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.649258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.449258 (E_RNA) where: Base-Base interactions energy: -804.361 where: short stacking energy: -346.039 Base-Backbone interact. energy: -0.616 local terms energy: -357.472309 where: bonds (distance) C4'-P energy: -56.561 bonds (distance) P-C4' energy: -75.621 flat angles C4'-P-C4' energy: -73.823 flat angles P-C4'-P energy: -53.971 tors. eta vs tors. theta energy: -97.495 Dist. restrs. and SS energy: -178.200 (S_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: 192 Temperature: 1.000000 Total energy: -1272.467835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.467835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.267835 (E_RNA) where: Base-Base interactions energy: -751.322 where: short stacking energy: -298.602 Base-Backbone interact. energy: 1.158 local terms energy: -344.103360 where: bonds (distance) C4'-P energy: -73.769 bonds (distance) P-C4' energy: -62.605 flat angles C4'-P-C4' energy: -74.552 flat angles P-C4'-P energy: -50.765 tors. eta vs tors. theta energy: -82.413 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1229.642248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.642248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.242248 (E_RNA) where: Base-Base interactions energy: -787.304 where: short stacking energy: -302.545 Base-Backbone interact. energy: 0.952 local terms energy: -329.890386 where: bonds (distance) C4'-P energy: -65.434 bonds (distance) P-C4' energy: -67.848 flat angles C4'-P-C4' energy: -71.763 flat angles P-C4'-P energy: -47.000 tors. eta vs tors. theta energy: -77.846 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1163.507039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.507039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.307039 (E_RNA) where: Base-Base interactions energy: -657.571 where: short stacking energy: -294.420 Base-Backbone interact. energy: -0.608 local terms energy: -327.127612 where: bonds (distance) C4'-P energy: -59.910 bonds (distance) P-C4' energy: -62.510 flat angles C4'-P-C4' energy: -72.507 flat angles P-C4'-P energy: -48.779 tors. eta vs tors. theta energy: -83.422 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1150.399924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.399924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.599924 (E_RNA) where: Base-Base interactions energy: -668.617 where: short stacking energy: -258.347 Base-Backbone interact. energy: -1.439 local terms energy: -307.543776 where: bonds (distance) C4'-P energy: -60.835 bonds (distance) P-C4' energy: -66.585 flat angles C4'-P-C4' energy: -59.212 flat angles P-C4'-P energy: -44.489 tors. eta vs tors. theta energy: -76.423 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1079.323554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.323554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.923554 (E_RNA) where: Base-Base interactions energy: -692.780 where: short stacking energy: -300.989 Base-Backbone interact. energy: -1.809 local terms energy: -271.334876 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -58.856 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -75.143 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1008.557478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.557478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.557478 (E_RNA) where: Base-Base interactions energy: -564.069 where: short stacking energy: -243.677 Base-Backbone interact. energy: -0.278 local terms energy: -273.210334 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -76.408 flat angles P-C4'-P energy: -43.451 tors. eta vs tors. theta energy: -60.196 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -826.440687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.440687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.840687 (E_RNA) where: Base-Base interactions energy: -455.161 where: short stacking energy: -189.515 Base-Backbone interact. energy: 3.297 local terms energy: -235.976380 where: bonds (distance) C4'-P energy: -63.362 bonds (distance) P-C4' energy: -62.015 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -810.082234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.082234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.082234 (E_RNA) where: Base-Base interactions energy: -423.402 where: short stacking energy: -166.059 Base-Backbone interact. energy: -1.485 local terms energy: -250.194969 where: bonds (distance) C4'-P energy: -56.979 bonds (distance) P-C4' energy: -56.489 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1407.211526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.211526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.211526 (E_RNA) where: Base-Base interactions energy: -900.538 where: short stacking energy: -354.239 Base-Backbone interact. energy: -1.831 local terms energy: -360.841749 where: bonds (distance) C4'-P energy: -64.334 bonds (distance) P-C4' energy: -73.131 flat angles C4'-P-C4' energy: -67.876 flat angles P-C4'-P energy: -55.547 tors. eta vs tors. theta energy: -99.953 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1358.355922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.355922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.355922 (E_RNA) where: Base-Base interactions energy: -824.367 where: short stacking energy: -327.380 Base-Backbone interact. energy: -1.500 local terms energy: -352.488649 where: bonds (distance) C4'-P energy: -65.510 bonds (distance) P-C4' energy: -64.568 flat angles C4'-P-C4' energy: -70.605 flat angles P-C4'-P energy: -50.086 tors. eta vs tors. theta energy: -101.720 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1276.141571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.141571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.541571 (E_RNA) where: Base-Base interactions energy: -767.198 where: short stacking energy: -307.703 Base-Backbone interact. energy: 0.123 local terms energy: -334.466469 where: bonds (distance) C4'-P energy: -52.185 bonds (distance) P-C4' energy: -69.062 flat angles C4'-P-C4' energy: -70.982 flat angles P-C4'-P energy: -52.766 tors. eta vs tors. theta energy: -89.471 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1208.470469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.470469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.870469 (E_RNA) where: Base-Base interactions energy: -762.024 where: short stacking energy: -296.791 Base-Backbone interact. energy: -2.499 local terms energy: -332.347130 where: bonds (distance) C4'-P energy: -56.551 bonds (distance) P-C4' energy: -62.122 flat angles C4'-P-C4' energy: -80.518 flat angles P-C4'-P energy: -53.110 tors. eta vs tors. theta energy: -80.046 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1145.319317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.319317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.119317 (E_RNA) where: Base-Base interactions energy: -656.455 where: short stacking energy: -290.644 Base-Backbone interact. energy: -1.695 local terms energy: -308.969181 where: bonds (distance) C4'-P energy: -63.266 bonds (distance) P-C4' energy: -61.873 flat angles C4'-P-C4' energy: -59.312 flat angles P-C4'-P energy: -44.518 tors. eta vs tors. theta energy: -80.000 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1160.642208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.642208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.842208 (E_RNA) where: Base-Base interactions energy: -662.866 where: short stacking energy: -272.269 Base-Backbone interact. energy: 1.940 local terms energy: -326.916667 where: bonds (distance) C4'-P energy: -70.355 bonds (distance) P-C4' energy: -66.733 flat angles C4'-P-C4' energy: -68.927 flat angles P-C4'-P energy: -44.962 tors. eta vs tors. theta energy: -75.939 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1058.653974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.653974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.453974 (E_RNA) where: Base-Base interactions energy: -641.906 where: short stacking energy: -266.554 Base-Backbone interact. energy: -0.708 local terms energy: -300.839367 where: bonds (distance) C4'-P energy: -59.974 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -66.202 flat angles P-C4'-P energy: -50.936 tors. eta vs tors. theta energy: -75.018 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1014.098065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.098065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.498065 (E_RNA) where: Base-Base interactions energy: -560.220 where: short stacking energy: -231.607 Base-Backbone interact. energy: -0.166 local terms energy: -279.111144 where: bonds (distance) C4'-P energy: -59.261 bonds (distance) P-C4' energy: -58.728 flat angles C4'-P-C4' energy: -62.072 flat angles P-C4'-P energy: -44.586 tors. eta vs tors. theta energy: -54.463 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -862.448529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.448529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.048529 (E_RNA) where: Base-Base interactions energy: -476.971 where: short stacking energy: -219.239 Base-Backbone interact. energy: -0.252 local terms energy: -244.825064 where: bonds (distance) C4'-P energy: -62.526 bonds (distance) P-C4' energy: -60.560 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -889.493159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.493159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.893159 (E_RNA) where: Base-Base interactions energy: -486.641 where: short stacking energy: -218.828 Base-Backbone interact. energy: -1.568 local terms energy: -262.684157 where: bonds (distance) C4'-P energy: -50.256 bonds (distance) P-C4' energy: -60.196 flat angles C4'-P-C4' energy: -59.104 flat angles P-C4'-P energy: -40.196 tors. eta vs tors. theta energy: -52.932 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1397.253475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.253475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.453475 (E_RNA) where: Base-Base interactions energy: -884.418 where: short stacking energy: -341.548 Base-Backbone interact. energy: -2.322 local terms energy: -373.713342 where: bonds (distance) C4'-P energy: -61.769 bonds (distance) P-C4' energy: -78.606 flat angles C4'-P-C4' energy: -78.646 flat angles P-C4'-P energy: -57.721 tors. eta vs tors. theta energy: -96.971 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1348.157872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.157872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.757872 (E_RNA) where: Base-Base interactions energy: -806.463 where: short stacking energy: -325.826 Base-Backbone interact. energy: 1.960 local terms energy: -367.254448 where: bonds (distance) C4'-P energy: -66.709 bonds (distance) P-C4' energy: -73.366 flat angles C4'-P-C4' energy: -83.131 flat angles P-C4'-P energy: -45.259 tors. eta vs tors. theta energy: -98.789 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1308.310242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.310242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.110242 (E_RNA) where: Base-Base interactions energy: -778.646 where: short stacking energy: -330.187 Base-Backbone interact. energy: -0.750 local terms energy: -350.713956 where: bonds (distance) C4'-P energy: -70.230 bonds (distance) P-C4' energy: -71.240 flat angles C4'-P-C4' energy: -70.423 flat angles P-C4'-P energy: -43.460 tors. eta vs tors. theta energy: -95.361 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1181.660531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.660531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.460531 (E_RNA) where: Base-Base interactions energy: -735.277 where: short stacking energy: -309.434 Base-Backbone interact. energy: -0.090 local terms energy: -331.093791 where: bonds (distance) C4'-P energy: -70.429 bonds (distance) P-C4' energy: -66.127 flat angles C4'-P-C4' energy: -64.722 flat angles P-C4'-P energy: -44.382 tors. eta vs tors. theta energy: -85.435 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1183.967902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.967902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.367902 (E_RNA) where: Base-Base interactions energy: -702.814 where: short stacking energy: -286.851 Base-Backbone interact. energy: 3.655 local terms energy: -310.209413 where: bonds (distance) C4'-P energy: -56.925 bonds (distance) P-C4' energy: -59.809 flat angles C4'-P-C4' energy: -70.498 flat angles P-C4'-P energy: -46.097 tors. eta vs tors. theta energy: -76.881 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1160.472132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.472132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.472132 (E_RNA) where: Base-Base interactions energy: -655.974 where: short stacking energy: -288.721 Base-Backbone interact. energy: -1.324 local terms energy: -323.174509 where: bonds (distance) C4'-P energy: -56.358 bonds (distance) P-C4' energy: -53.790 flat angles C4'-P-C4' energy: -73.545 flat angles P-C4'-P energy: -45.666 tors. eta vs tors. theta energy: -93.815 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1072.778474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.778474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.378474 (E_RNA) where: Base-Base interactions energy: -671.157 where: short stacking energy: -285.970 Base-Backbone interact. energy: -1.926 local terms energy: -286.295485 where: bonds (distance) C4'-P energy: -52.741 bonds (distance) P-C4' energy: -56.997 flat angles C4'-P-C4' energy: -56.165 flat angles P-C4'-P energy: -47.716 tors. eta vs tors. theta energy: -72.676 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1014.085048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.085048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.685048 (E_RNA) where: Base-Base interactions energy: -574.071 where: short stacking energy: -230.036 Base-Backbone interact. energy: -1.594 local terms energy: -262.019884 where: bonds (distance) C4'-P energy: -56.470 bonds (distance) P-C4' energy: -58.738 flat angles C4'-P-C4' energy: -65.884 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -52.681 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -874.112331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.112331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.112331 (E_RNA) where: Base-Base interactions energy: -476.033 where: short stacking energy: -198.281 Base-Backbone interact. energy: 1.033 local terms energy: -255.111773 where: bonds (distance) C4'-P energy: -57.878 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -62.363 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -826.896759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.896759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.496759 (E_RNA) where: Base-Base interactions energy: -439.989 where: short stacking energy: -190.662 Base-Backbone interact. energy: -0.707 local terms energy: -245.800501 where: bonds (distance) C4'-P energy: -55.455 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -61.657 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1409.117317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.117317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.117317 (E_RNA) where: Base-Base interactions energy: -895.082 where: short stacking energy: -359.989 Base-Backbone interact. energy: -2.134 local terms energy: -367.901340 where: bonds (distance) C4'-P energy: -68.430 bonds (distance) P-C4' energy: -67.913 flat angles C4'-P-C4' energy: -71.417 flat angles P-C4'-P energy: -58.487 tors. eta vs tors. theta energy: -101.655 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1322.275882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.275882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.875882 (E_RNA) where: Base-Base interactions energy: -772.574 where: short stacking energy: -341.247 Base-Backbone interact. energy: -2.889 local terms energy: -370.412679 where: bonds (distance) C4'-P energy: -66.966 bonds (distance) P-C4' energy: -74.894 flat angles C4'-P-C4' energy: -72.909 flat angles P-C4'-P energy: -55.621 tors. eta vs tors. theta energy: -100.023 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1288.964755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.964755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.564755 (E_RNA) where: Base-Base interactions energy: -775.950 where: short stacking energy: -308.359 Base-Backbone interact. energy: 3.516 local terms energy: -340.130761 where: bonds (distance) C4'-P energy: -66.085 bonds (distance) P-C4' energy: -64.373 flat angles C4'-P-C4' energy: -76.482 flat angles P-C4'-P energy: -53.847 tors. eta vs tors. theta energy: -79.344 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1195.837821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.837821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.237821 (E_RNA) where: Base-Base interactions energy: -697.235 where: short stacking energy: -305.972 Base-Backbone interact. energy: 0.499 local terms energy: -324.501678 where: bonds (distance) C4'-P energy: -54.371 bonds (distance) P-C4' energy: -73.888 flat angles C4'-P-C4' energy: -69.726 flat angles P-C4'-P energy: -45.276 tors. eta vs tors. theta energy: -81.240 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1143.940498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.940498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.340498 (E_RNA) where: Base-Base interactions energy: -719.067 where: short stacking energy: -287.313 Base-Backbone interact. energy: -0.958 local terms energy: -312.316271 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -63.489 flat angles C4'-P-C4' energy: -76.087 flat angles P-C4'-P energy: -44.574 tors. eta vs tors. theta energy: -80.618 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1120.404232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.404232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.804232 (E_RNA) where: Base-Base interactions energy: -618.333 where: short stacking energy: -258.958 Base-Backbone interact. energy: -1.467 local terms energy: -326.004806 where: bonds (distance) C4'-P energy: -71.521 bonds (distance) P-C4' energy: -63.397 flat angles C4'-P-C4' energy: -61.529 flat angles P-C4'-P energy: -50.731 tors. eta vs tors. theta energy: -78.826 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1086.095673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.095673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.495673 (E_RNA) where: Base-Base interactions energy: -669.803 where: short stacking energy: -284.625 Base-Backbone interact. energy: -0.963 local terms energy: -303.729517 where: bonds (distance) C4'-P energy: -60.611 bonds (distance) P-C4' energy: -62.206 flat angles C4'-P-C4' energy: -73.568 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -70.015 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1057.375223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.375223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.575223 (E_RNA) where: Base-Base interactions energy: -612.034 where: short stacking energy: -231.257 Base-Backbone interact. energy: -2.318 local terms energy: -270.223022 where: bonds (distance) C4'-P energy: -55.113 bonds (distance) P-C4' energy: -61.034 flat angles C4'-P-C4' energy: -60.909 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -63.281 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -894.113190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.113190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.513190 (E_RNA) where: Base-Base interactions energy: -485.379 where: short stacking energy: -213.594 Base-Backbone interact. energy: -0.020 local terms energy: -270.114275 where: bonds (distance) C4'-P energy: -53.388 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -72.625 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -56.050 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -793.060411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.060411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.260411 (E_RNA) where: Base-Base interactions energy: -430.634 where: short stacking energy: -187.496 Base-Backbone interact. energy: -0.780 local terms energy: -224.845784 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -58.316 flat angles C4'-P-C4' energy: -60.858 flat angles P-C4'-P energy: -37.632 tors. eta vs tors. theta energy: -28.954 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1398.970647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.970647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.970647 (E_RNA) where: Base-Base interactions energy: -883.224 where: short stacking energy: -345.688 Base-Backbone interact. energy: -3.114 local terms energy: -368.632484 where: bonds (distance) C4'-P energy: -70.742 bonds (distance) P-C4' energy: -67.229 flat angles C4'-P-C4' energy: -73.268 flat angles P-C4'-P energy: -56.500 tors. eta vs tors. theta energy: -100.893 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1338.816051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.816051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.816051 (E_RNA) where: Base-Base interactions energy: -788.319 where: short stacking energy: -338.393 Base-Backbone interact. energy: -1.266 local terms energy: -369.231042 where: bonds (distance) C4'-P energy: -65.611 bonds (distance) P-C4' energy: -69.499 flat angles C4'-P-C4' energy: -79.985 flat angles P-C4'-P energy: -51.124 tors. eta vs tors. theta energy: -103.012 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1306.509842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.509842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.109842 (E_RNA) where: Base-Base interactions energy: -774.409 where: short stacking energy: -312.140 Base-Backbone interact. energy: -1.429 local terms energy: -354.271935 where: bonds (distance) C4'-P energy: -67.570 bonds (distance) P-C4' energy: -71.945 flat angles C4'-P-C4' energy: -74.616 flat angles P-C4'-P energy: -55.518 tors. eta vs tors. theta energy: -84.623 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1197.410230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.410230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.810230 (E_RNA) where: Base-Base interactions energy: -692.340 where: short stacking energy: -298.024 Base-Backbone interact. energy: 0.138 local terms energy: -330.608898 where: bonds (distance) C4'-P energy: -67.813 bonds (distance) P-C4' energy: -67.283 flat angles C4'-P-C4' energy: -69.676 flat angles P-C4'-P energy: -51.202 tors. eta vs tors. theta energy: -74.636 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1187.370036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.370036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.370036 (E_RNA) where: Base-Base interactions energy: -761.351 where: short stacking energy: -314.257 Base-Backbone interact. energy: 0.707 local terms energy: -318.726031 where: bonds (distance) C4'-P energy: -58.806 bonds (distance) P-C4' energy: -60.437 flat angles C4'-P-C4' energy: -65.849 flat angles P-C4'-P energy: -41.514 tors. eta vs tors. theta energy: -92.120 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1122.566418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.566418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.966418 (E_RNA) where: Base-Base interactions energy: -628.763 where: short stacking energy: -279.009 Base-Backbone interact. energy: -0.117 local terms energy: -319.086773 where: bonds (distance) C4'-P energy: -62.877 bonds (distance) P-C4' energy: -61.670 flat angles C4'-P-C4' energy: -67.540 flat angles P-C4'-P energy: -46.120 tors. eta vs tors. theta energy: -80.881 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1088.552289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.552289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.352289 (E_RNA) where: Base-Base interactions energy: -609.292 where: short stacking energy: -250.549 Base-Backbone interact. energy: 0.412 local terms energy: -301.472181 where: bonds (distance) C4'-P energy: -67.601 bonds (distance) P-C4' energy: -67.541 flat angles C4'-P-C4' energy: -70.114 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -58.302 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1051.489675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.489675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.889675 (E_RNA) where: Base-Base interactions energy: -650.056 where: short stacking energy: -287.757 Base-Backbone interact. energy: -1.925 local terms energy: -287.908036 where: bonds (distance) C4'-P energy: -67.509 bonds (distance) P-C4' energy: -51.324 flat angles C4'-P-C4' energy: -61.398 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -73.142 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -841.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.598654 (E_RNA) where: Base-Base interactions energy: -468.631 where: short stacking energy: -201.078 Base-Backbone interact. energy: 0.269 local terms energy: -238.236334 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -65.464 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -802.265257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.265257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.665257 (E_RNA) where: Base-Base interactions energy: -431.990 where: short stacking energy: -190.440 Base-Backbone interact. energy: -0.142 local terms energy: -231.533765 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -49.356 flat angles C4'-P-C4' energy: -58.791 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1394.378835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.378835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.178835 (E_RNA) where: Base-Base interactions energy: -882.420 where: short stacking energy: -335.151 Base-Backbone interact. energy: -1.695 local terms energy: -368.064143 where: bonds (distance) C4'-P energy: -68.509 bonds (distance) P-C4' energy: -71.626 flat angles C4'-P-C4' energy: -72.526 flat angles P-C4'-P energy: -53.279 tors. eta vs tors. theta energy: -102.123 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1342.166287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.166287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.166287 (E_RNA) where: Base-Base interactions energy: -807.798 where: short stacking energy: -334.675 Base-Backbone interact. energy: -0.892 local terms energy: -353.477063 where: bonds (distance) C4'-P energy: -75.812 bonds (distance) P-C4' energy: -66.226 flat angles C4'-P-C4' energy: -71.501 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -100.484 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1277.836190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.836190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.636190 (E_RNA) where: Base-Base interactions energy: -744.520 where: short stacking energy: -327.926 Base-Backbone interact. energy: -1.845 local terms energy: -362.271586 where: bonds (distance) C4'-P energy: -70.069 bonds (distance) P-C4' energy: -69.996 flat angles C4'-P-C4' energy: -75.938 flat angles P-C4'-P energy: -54.257 tors. eta vs tors. theta energy: -92.012 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1235.467857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.467857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.667857 (E_RNA) where: Base-Base interactions energy: -776.673 where: short stacking energy: -323.535 Base-Backbone interact. energy: -0.347 local terms energy: -348.647572 where: bonds (distance) C4'-P energy: -65.447 bonds (distance) P-C4' energy: -66.415 flat angles C4'-P-C4' energy: -68.736 flat angles P-C4'-P energy: -54.743 tors. eta vs tors. theta energy: -93.307 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1199.694066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.694066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.694066 (E_RNA) where: Base-Base interactions energy: -690.086 where: short stacking energy: -292.282 Base-Backbone interact. energy: -1.839 local terms energy: -336.769911 where: bonds (distance) C4'-P energy: -75.807 bonds (distance) P-C4' energy: -67.474 flat angles C4'-P-C4' energy: -64.005 flat angles P-C4'-P energy: -43.634 tors. eta vs tors. theta energy: -85.850 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1115.270717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.270717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.670717 (E_RNA) where: Base-Base interactions energy: -629.755 where: short stacking energy: -260.038 Base-Backbone interact. energy: -1.299 local terms energy: -309.616208 where: bonds (distance) C4'-P energy: -67.855 bonds (distance) P-C4' energy: -70.203 flat angles C4'-P-C4' energy: -61.014 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -70.634 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1063.204001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.204001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.204001 (E_RNA) where: Base-Base interactions energy: -595.401 where: short stacking energy: -251.354 Base-Backbone interact. energy: 1.497 local terms energy: -298.299717 where: bonds (distance) C4'-P energy: -60.502 bonds (distance) P-C4' energy: -61.653 flat angles C4'-P-C4' energy: -69.931 flat angles P-C4'-P energy: -44.556 tors. eta vs tors. theta energy: -61.659 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1011.383833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.383833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.383833 (E_RNA) where: Base-Base interactions energy: -607.417 where: short stacking energy: -248.347 Base-Backbone interact. energy: -1.557 local terms energy: -294.409782 where: bonds (distance) C4'-P energy: -62.224 bonds (distance) P-C4' energy: -59.249 flat angles C4'-P-C4' energy: -57.891 flat angles P-C4'-P energy: -40.586 tors. eta vs tors. theta energy: -74.460 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -846.514504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.514504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.714504 (E_RNA) where: Base-Base interactions energy: -466.364 where: short stacking energy: -197.152 Base-Backbone interact. energy: -0.136 local terms energy: -243.214033 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -54.651 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -828.714166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.714166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.514166 (E_RNA) where: Base-Base interactions energy: -448.594 where: short stacking energy: -180.863 Base-Backbone interact. energy: 3.376 local terms energy: -250.295649 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -66.825 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1385.593734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.593734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.393734 (E_RNA) where: Base-Base interactions energy: -887.747 where: short stacking energy: -343.531 Base-Backbone interact. energy: -0.634 local terms energy: -355.012830 where: bonds (distance) C4'-P energy: -51.452 bonds (distance) P-C4' energy: -69.807 flat angles C4'-P-C4' energy: -78.525 flat angles P-C4'-P energy: -50.888 tors. eta vs tors. theta energy: -104.340 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1329.823938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.823938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.223938 (E_RNA) where: Base-Base interactions energy: -802.543 where: short stacking energy: -334.214 Base-Backbone interact. energy: 0.223 local terms energy: -352.904325 where: bonds (distance) C4'-P energy: -71.445 bonds (distance) P-C4' energy: -67.048 flat angles C4'-P-C4' energy: -74.966 flat angles P-C4'-P energy: -47.636 tors. eta vs tors. theta energy: -91.809 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1284.522862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.522862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.122862 (E_RNA) where: Base-Base interactions energy: -793.038 where: short stacking energy: -330.028 Base-Backbone interact. energy: 2.008 local terms energy: -380.092680 where: bonds (distance) C4'-P energy: -65.344 bonds (distance) P-C4' energy: -67.427 flat angles C4'-P-C4' energy: -80.630 flat angles P-C4'-P energy: -58.700 tors. eta vs tors. theta energy: -107.992 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1259.498299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.498299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.498299 (E_RNA) where: Base-Base interactions energy: -731.152 where: short stacking energy: -317.534 Base-Backbone interact. energy: -1.430 local terms energy: -355.916053 where: bonds (distance) C4'-P energy: -69.646 bonds (distance) P-C4' energy: -64.842 flat angles C4'-P-C4' energy: -74.689 flat angles P-C4'-P energy: -54.017 tors. eta vs tors. theta energy: -92.722 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1168.059694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.059694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.859694 (E_RNA) where: Base-Base interactions energy: -679.692 where: short stacking energy: -267.550 Base-Backbone interact. energy: -0.424 local terms energy: -309.743859 where: bonds (distance) C4'-P energy: -61.005 bonds (distance) P-C4' energy: -61.807 flat angles C4'-P-C4' energy: -73.499 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -74.045 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1098.084266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.084266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.484266 (E_RNA) where: Base-Base interactions energy: -641.610 where: short stacking energy: -256.865 Base-Backbone interact. energy: 1.766 local terms energy: -283.640400 where: bonds (distance) C4'-P energy: -60.556 bonds (distance) P-C4' energy: -61.350 flat angles C4'-P-C4' energy: -63.023 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -67.557 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -1043.352594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.352594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.552594 (E_RNA) where: Base-Base interactions energy: -583.840 where: short stacking energy: -255.422 Base-Backbone interact. energy: 1.259 local terms energy: -287.972131 where: bonds (distance) C4'-P energy: -61.122 bonds (distance) P-C4' energy: -65.766 flat angles C4'-P-C4' energy: -67.084 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -61.115 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -993.973517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.973517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.773517 (E_RNA) where: Base-Base interactions energy: -611.317 where: short stacking energy: -236.506 Base-Backbone interact. energy: 1.674 local terms energy: -269.131130 where: bonds (distance) C4'-P energy: -58.292 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -59.998 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -62.204 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -861.123800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.123800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.323800 (E_RNA) where: Base-Base interactions energy: -463.321 where: short stacking energy: -204.156 Base-Backbone interact. energy: 1.494 local terms energy: -262.497351 where: bonds (distance) C4'-P energy: -59.724 bonds (distance) P-C4' energy: -57.540 flat angles C4'-P-C4' energy: -58.180 flat angles P-C4'-P energy: -45.955 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -835.677382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.677382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.877382 (E_RNA) where: Base-Base interactions energy: -432.053 where: short stacking energy: -167.033 Base-Backbone interact. energy: -1.291 local terms energy: -265.533922 where: bonds (distance) C4'-P energy: -58.128 bonds (distance) P-C4' energy: -64.543 flat angles C4'-P-C4' energy: -64.832 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1376.481326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.481326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.281326 (E_RNA) where: Base-Base interactions energy: -870.318 where: short stacking energy: -331.109 Base-Backbone interact. energy: 2.878 local terms energy: -366.842262 where: bonds (distance) C4'-P energy: -74.891 bonds (distance) P-C4' energy: -68.412 flat angles C4'-P-C4' energy: -78.524 flat angles P-C4'-P energy: -45.270 tors. eta vs tors. theta energy: -99.745 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1353.920514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.920514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.320514 (E_RNA) where: Base-Base interactions energy: -816.765 where: short stacking energy: -332.505 Base-Backbone interact. energy: -3.327 local terms energy: -359.228479 where: bonds (distance) C4'-P energy: -62.568 bonds (distance) P-C4' energy: -69.686 flat angles C4'-P-C4' energy: -78.106 flat angles P-C4'-P energy: -46.974 tors. eta vs tors. theta energy: -101.895 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1280.059196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.059196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.459196 (E_RNA) where: Base-Base interactions energy: -826.052 where: short stacking energy: -334.695 Base-Backbone interact. energy: -1.247 local terms energy: -341.160752 where: bonds (distance) C4'-P energy: -59.980 bonds (distance) P-C4' energy: -66.212 flat angles C4'-P-C4' energy: -68.983 flat angles P-C4'-P energy: -45.685 tors. eta vs tors. theta energy: -100.301 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1255.492784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.492784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.292784 (E_RNA) where: Base-Base interactions energy: -758.134 where: short stacking energy: -308.697 Base-Backbone interact. energy: -1.002 local terms energy: -318.156558 where: bonds (distance) C4'-P energy: -60.050 bonds (distance) P-C4' energy: -64.905 flat angles C4'-P-C4' energy: -69.385 flat angles P-C4'-P energy: -42.841 tors. eta vs tors. theta energy: -80.974 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1170.992601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.992601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.592601 (E_RNA) where: Base-Base interactions energy: -693.369 where: short stacking energy: -296.986 Base-Backbone interact. energy: 2.130 local terms energy: -303.353092 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -64.728 flat angles C4'-P-C4' energy: -73.088 flat angles P-C4'-P energy: -46.548 tors. eta vs tors. theta energy: -81.529 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1103.214383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.214383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.014383 (E_RNA) where: Base-Base interactions energy: -629.212 where: short stacking energy: -267.828 Base-Backbone interact. energy: -0.611 local terms energy: -295.191212 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -59.482 flat angles C4'-P-C4' energy: -72.432 flat angles P-C4'-P energy: -47.372 tors. eta vs tors. theta energy: -72.745 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1083.344325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.344325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.544325 (E_RNA) where: Base-Base interactions energy: -613.755 where: short stacking energy: -251.627 Base-Backbone interact. energy: -0.653 local terms energy: -296.136437 where: bonds (distance) C4'-P energy: -59.473 bonds (distance) P-C4' energy: -64.027 flat angles C4'-P-C4' energy: -64.942 flat angles P-C4'-P energy: -45.603 tors. eta vs tors. theta energy: -62.091 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1018.512691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.512691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.312691 (E_RNA) where: Base-Base interactions energy: -631.480 where: short stacking energy: -253.724 Base-Backbone interact. energy: -1.074 local terms energy: -270.758376 where: bonds (distance) C4'-P energy: -56.887 bonds (distance) P-C4' energy: -61.145 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -65.788 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -848.961934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.961934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.561934 (E_RNA) where: Base-Base interactions energy: -468.192 where: short stacking energy: -194.186 Base-Backbone interact. energy: -1.668 local terms energy: -238.701566 where: bonds (distance) C4'-P energy: -55.556 bonds (distance) P-C4' energy: -60.612 flat angles C4'-P-C4' energy: -66.114 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -829.785576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.785576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.385576 (E_RNA) where: Base-Base interactions energy: -451.073 where: short stacking energy: -182.222 Base-Backbone interact. energy: -1.505 local terms energy: -236.807576 where: bonds (distance) C4'-P energy: -55.181 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -59.623 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1361.870587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.870587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.670587 (E_RNA) where: Base-Base interactions energy: -821.850 where: short stacking energy: -347.074 Base-Backbone interact. energy: -1.984 local terms energy: -359.836675 where: bonds (distance) C4'-P energy: -70.676 bonds (distance) P-C4' energy: -56.870 flat angles C4'-P-C4' energy: -75.456 flat angles P-C4'-P energy: -55.765 tors. eta vs tors. theta energy: -101.069 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1358.851916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.851916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.451916 (E_RNA) where: Base-Base interactions energy: -857.622 where: short stacking energy: -343.872 Base-Backbone interact. energy: -2.118 local terms energy: -358.712380 where: bonds (distance) C4'-P energy: -71.018 bonds (distance) P-C4' energy: -71.060 flat angles C4'-P-C4' energy: -63.239 flat angles P-C4'-P energy: -52.493 tors. eta vs tors. theta energy: -100.902 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1292.363210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.363210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.163210 (E_RNA) where: Base-Base interactions energy: -829.335 where: short stacking energy: -337.229 Base-Backbone interact. energy: 0.439 local terms energy: -357.267139 where: bonds (distance) C4'-P energy: -67.861 bonds (distance) P-C4' energy: -78.691 flat angles C4'-P-C4' energy: -69.817 flat angles P-C4'-P energy: -46.177 tors. eta vs tors. theta energy: -94.722 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1244.987385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.987385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.987385 (E_RNA) where: Base-Base interactions energy: -732.051 where: short stacking energy: -291.749 Base-Backbone interact. energy: -1.199 local terms energy: -340.738075 where: bonds (distance) C4'-P energy: -66.639 bonds (distance) P-C4' energy: -58.432 flat angles C4'-P-C4' energy: -69.895 flat angles P-C4'-P energy: -55.816 tors. eta vs tors. theta energy: -89.956 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1195.029798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.029798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.029798 (E_RNA) where: Base-Base interactions energy: -695.006 where: short stacking energy: -269.172 Base-Backbone interact. energy: -0.938 local terms energy: -319.086064 where: bonds (distance) C4'-P energy: -67.315 bonds (distance) P-C4' energy: -79.232 flat angles C4'-P-C4' energy: -64.944 flat angles P-C4'-P energy: -43.901 tors. eta vs tors. theta energy: -63.695 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1117.965320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.965320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.765320 (E_RNA) where: Base-Base interactions energy: -642.259 where: short stacking energy: -263.730 Base-Backbone interact. energy: -0.814 local terms energy: -296.692230 where: bonds (distance) C4'-P energy: -55.275 bonds (distance) P-C4' energy: -66.129 flat angles C4'-P-C4' energy: -69.070 flat angles P-C4'-P energy: -39.054 tors. eta vs tors. theta energy: -67.166 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1027.693242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.693242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.693242 (E_RNA) where: Base-Base interactions energy: -561.724 where: short stacking energy: -230.427 Base-Backbone interact. energy: 2.028 local terms energy: -287.997672 where: bonds (distance) C4'-P energy: -58.135 bonds (distance) P-C4' energy: -77.554 flat angles C4'-P-C4' energy: -59.348 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -57.689 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1020.561987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.561987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.161987 (E_RNA) where: Base-Base interactions energy: -640.225 where: short stacking energy: -249.145 Base-Backbone interact. energy: -0.970 local terms energy: -265.967408 where: bonds (distance) C4'-P energy: -62.847 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -66.900 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -870.477284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.477284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.477284 (E_RNA) where: Base-Base interactions energy: -468.240 where: short stacking energy: -203.008 Base-Backbone interact. energy: 2.488 local terms energy: -260.724415 where: bonds (distance) C4'-P energy: -61.975 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -55.745 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -52.544 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -828.927293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.927293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.727293 (E_RNA) where: Base-Base interactions energy: -455.036 where: short stacking energy: -194.695 Base-Backbone interact. energy: -1.484 local terms energy: -230.206820 where: bonds (distance) C4'-P energy: -59.316 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1351.459710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.459710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.259710 (E_RNA) where: Base-Base interactions energy: -817.583 where: short stacking energy: -323.542 Base-Backbone interact. energy: -1.355 local terms energy: -354.321826 where: bonds (distance) C4'-P energy: -77.069 bonds (distance) P-C4' energy: -65.120 flat angles C4'-P-C4' energy: -72.203 flat angles P-C4'-P energy: -52.993 tors. eta vs tors. theta energy: -86.937 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1363.916926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.916926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.516926 (E_RNA) where: Base-Base interactions energy: -864.709 where: short stacking energy: -326.978 Base-Backbone interact. energy: -2.471 local terms energy: -356.336178 where: bonds (distance) C4'-P energy: -70.630 bonds (distance) P-C4' energy: -66.262 flat angles C4'-P-C4' energy: -63.879 flat angles P-C4'-P energy: -55.040 tors. eta vs tors. theta energy: -100.524 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1277.887866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.887866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.487866 (E_RNA) where: Base-Base interactions energy: -818.731 where: short stacking energy: -321.514 Base-Backbone interact. energy: 2.335 local terms energy: -348.091334 where: bonds (distance) C4'-P energy: -67.226 bonds (distance) P-C4' energy: -62.512 flat angles C4'-P-C4' energy: -71.327 flat angles P-C4'-P energy: -51.779 tors. eta vs tors. theta energy: -95.247 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1228.576266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.576266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.176266 (E_RNA) where: Base-Base interactions energy: -715.604 where: short stacking energy: -302.417 Base-Backbone interact. energy: 3.177 local terms energy: -339.749720 where: bonds (distance) C4'-P energy: -63.082 bonds (distance) P-C4' energy: -63.700 flat angles C4'-P-C4' energy: -80.221 flat angles P-C4'-P energy: -52.387 tors. eta vs tors. theta energy: -80.359 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1215.728911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.728911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.128911 (E_RNA) where: Base-Base interactions energy: -728.888 where: short stacking energy: -302.801 Base-Backbone interact. energy: -0.648 local terms energy: -311.592171 where: bonds (distance) C4'-P energy: -57.243 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -66.370 flat angles P-C4'-P energy: -46.439 tors. eta vs tors. theta energy: -84.803 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1134.485591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.485591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.085591 (E_RNA) where: Base-Base interactions energy: -655.126 where: short stacking energy: -279.057 Base-Backbone interact. energy: -0.761 local terms energy: -302.198629 where: bonds (distance) C4'-P energy: -61.019 bonds (distance) P-C4' energy: -55.100 flat angles C4'-P-C4' energy: -71.197 flat angles P-C4'-P energy: -45.111 tors. eta vs tors. theta energy: -69.772 Dist. restrs. and SS energy: -176.400 (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: 201 Temperature: 1.200000 Total energy: -1059.382040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.382040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.782040 (E_RNA) where: Base-Base interactions energy: -595.636 where: short stacking energy: -242.923 Base-Backbone interact. energy: -1.013 local terms energy: -288.133581 where: bonds (distance) C4'-P energy: -73.225 bonds (distance) P-C4' energy: -59.741 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -44.667 tors. eta vs tors. theta energy: -58.077 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1012.757950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.757950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.157950 (E_RNA) where: Base-Base interactions energy: -630.694 where: short stacking energy: -256.149 Base-Backbone interact. energy: -2.750 local terms energy: -267.713714 where: bonds (distance) C4'-P energy: -51.162 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -62.702 flat angles P-C4'-P energy: -45.198 tors. eta vs tors. theta energy: -62.796 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -864.618050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.618050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.418050 (E_RNA) where: Base-Base interactions energy: -471.886 where: short stacking energy: -190.905 Base-Backbone interact. energy: -1.207 local terms energy: -249.325703 where: bonds (distance) C4'-P energy: -55.534 bonds (distance) P-C4' energy: -57.199 flat angles C4'-P-C4' energy: -65.256 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -865.017277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.017277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.217277 (E_RNA) where: Base-Base interactions energy: -466.697 where: short stacking energy: -209.483 Base-Backbone interact. energy: -0.755 local terms energy: -260.765452 where: bonds (distance) C4'-P energy: -61.259 bonds (distance) P-C4' energy: -65.469 flat angles C4'-P-C4' energy: -62.830 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1347.745775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.745775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.545775 (E_RNA) where: Base-Base interactions energy: -807.335 where: short stacking energy: -340.633 Base-Backbone interact. energy: -0.639 local terms energy: -361.571942 where: bonds (distance) C4'-P energy: -74.617 bonds (distance) P-C4' energy: -71.542 flat angles C4'-P-C4' energy: -69.434 flat angles P-C4'-P energy: -53.526 tors. eta vs tors. theta energy: -92.453 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1374.363409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.363409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.963409 (E_RNA) where: Base-Base interactions energy: -861.806 where: short stacking energy: -330.698 Base-Backbone interact. energy: -2.661 local terms energy: -369.496474 where: bonds (distance) C4'-P energy: -64.437 bonds (distance) P-C4' energy: -78.595 flat angles C4'-P-C4' energy: -66.984 flat angles P-C4'-P energy: -57.530 tors. eta vs tors. theta energy: -101.951 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1303.670452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.670452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.070452 (E_RNA) where: Base-Base interactions energy: -828.951 where: short stacking energy: -337.970 Base-Backbone interact. energy: -0.291 local terms energy: -362.828630 where: bonds (distance) C4'-P energy: -61.241 bonds (distance) P-C4' energy: -69.473 flat angles C4'-P-C4' energy: -81.131 flat angles P-C4'-P energy: -46.247 tors. eta vs tors. theta energy: -104.737 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1232.010692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.010692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.810692 (E_RNA) where: Base-Base interactions energy: -737.576 where: short stacking energy: -312.524 Base-Backbone interact. energy: -1.153 local terms energy: -315.081262 where: bonds (distance) C4'-P energy: -65.875 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -74.420 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -84.660 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1194.333863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.333863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.933863 (E_RNA) where: Base-Base interactions energy: -694.280 where: short stacking energy: -284.023 Base-Backbone interact. energy: -1.959 local terms energy: -321.694812 where: bonds (distance) C4'-P energy: -57.813 bonds (distance) P-C4' energy: -71.075 flat angles C4'-P-C4' energy: -69.849 flat angles P-C4'-P energy: -49.057 tors. eta vs tors. theta energy: -73.900 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1202.159893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.159893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.559893 (E_RNA) where: Base-Base interactions energy: -692.706 where: short stacking energy: -285.553 Base-Backbone interact. energy: -1.565 local terms energy: -333.289004 where: bonds (distance) C4'-P energy: -67.172 bonds (distance) P-C4' energy: -65.669 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -52.302 tors. eta vs tors. theta energy: -79.128 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -1058.265136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.265136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.265136 (E_RNA) where: Base-Base interactions energy: -599.541 where: short stacking energy: -250.156 Base-Backbone interact. energy: -1.242 local terms energy: -286.482544 where: bonds (distance) C4'-P energy: -59.688 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -67.513 flat angles P-C4'-P energy: -45.604 tors. eta vs tors. theta energy: -66.343 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -975.223382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.223382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.023382 (E_RNA) where: Base-Base interactions energy: -587.258 where: short stacking energy: -228.755 Base-Backbone interact. energy: -1.974 local terms energy: -279.791270 where: bonds (distance) C4'-P energy: -68.169 bonds (distance) P-C4' energy: -56.718 flat angles C4'-P-C4' energy: -61.956 flat angles P-C4'-P energy: -39.117 tors. eta vs tors. theta energy: -53.832 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -841.304942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.304942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.704942 (E_RNA) where: Base-Base interactions energy: -471.675 where: short stacking energy: -191.497 Base-Backbone interact. energy: -1.767 local terms energy: -238.263402 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -53.601 flat angles C4'-P-C4' energy: -66.460 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -832.314122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.314122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.714122 (E_RNA) where: Base-Base interactions energy: -466.118 where: short stacking energy: -179.652 Base-Backbone interact. energy: -1.700 local terms energy: -225.895727 where: bonds (distance) C4'-P energy: -55.014 bonds (distance) P-C4' energy: -55.166 flat angles C4'-P-C4' energy: -53.711 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -26.372 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1337.070365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.070365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.070365 (E_RNA) where: Base-Base interactions energy: -793.324 where: short stacking energy: -333.769 Base-Backbone interact. energy: -1.271 local terms energy: -362.475418 where: bonds (distance) C4'-P energy: -72.104 bonds (distance) P-C4' energy: -65.390 flat angles C4'-P-C4' energy: -76.560 flat angles P-C4'-P energy: -55.330 tors. eta vs tors. theta energy: -93.092 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1369.018994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.018994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.618994 (E_RNA) where: Base-Base interactions energy: -853.736 where: short stacking energy: -341.931 Base-Backbone interact. energy: -3.627 local terms energy: -371.256376 where: bonds (distance) C4'-P energy: -67.502 bonds (distance) P-C4' energy: -73.912 flat angles C4'-P-C4' energy: -77.936 flat angles P-C4'-P energy: -54.288 tors. eta vs tors. theta energy: -97.619 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1269.977561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.977561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.777561 (E_RNA) where: Base-Base interactions energy: -803.426 where: short stacking energy: -346.681 Base-Backbone interact. energy: 0.672 local terms energy: -352.023945 where: bonds (distance) C4'-P energy: -59.191 bonds (distance) P-C4' energy: -68.565 flat angles C4'-P-C4' energy: -66.378 flat angles P-C4'-P energy: -51.987 tors. eta vs tors. theta energy: -105.903 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1201.296457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.296457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.296457 (E_RNA) where: Base-Base interactions energy: -710.153 where: short stacking energy: -303.247 Base-Backbone interact. energy: -1.309 local terms energy: -309.835092 where: bonds (distance) C4'-P energy: -59.940 bonds (distance) P-C4' energy: -58.721 flat angles C4'-P-C4' energy: -64.948 flat angles P-C4'-P energy: -48.659 tors. eta vs tors. theta energy: -77.566 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1189.714670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.714670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.114670 (E_RNA) where: Base-Base interactions energy: -703.971 where: short stacking energy: -285.851 Base-Backbone interact. energy: -2.800 local terms energy: -308.344625 where: bonds (distance) C4'-P energy: -61.221 bonds (distance) P-C4' energy: -68.853 flat angles C4'-P-C4' energy: -60.359 flat angles P-C4'-P energy: -42.954 tors. eta vs tors. theta energy: -74.957 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1206.554299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.554299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.154299 (E_RNA) where: Base-Base interactions energy: -717.572 where: short stacking energy: -307.298 Base-Backbone interact. energy: 0.620 local terms energy: -313.201956 where: bonds (distance) C4'-P energy: -57.215 bonds (distance) P-C4' energy: -59.051 flat angles C4'-P-C4' energy: -71.060 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -90.163 Dist. restrs. and SS energy: -176.400 (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: 203 Temperature: 1.200000 Total energy: -1059.364716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.364716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.964716 (E_RNA) where: Base-Base interactions energy: -600.850 where: short stacking energy: -236.436 Base-Backbone interact. energy: 1.933 local terms energy: -284.047083 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -65.317 flat angles C4'-P-C4' energy: -68.476 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -56.205 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -960.208656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.208656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.808656 (E_RNA) where: Base-Base interactions energy: -569.440 where: short stacking energy: -229.180 Base-Backbone interact. energy: 0.666 local terms energy: -278.035029 where: bonds (distance) C4'-P energy: -59.118 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -69.108 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -57.350 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -852.170566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.170566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.170566 (E_RNA) where: Base-Base interactions energy: -461.771 where: short stacking energy: -199.425 Base-Backbone interact. energy: -1.866 local terms energy: -253.533649 where: bonds (distance) C4'-P energy: -63.921 bonds (distance) P-C4' energy: -65.519 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -855.370644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.370644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.770644 (E_RNA) where: Base-Base interactions energy: -448.408 where: short stacking energy: -190.776 Base-Backbone interact. energy: -1.391 local terms energy: -266.971234 where: bonds (distance) C4'-P energy: -60.631 bonds (distance) P-C4' energy: -70.383 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -44.415 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1366.005687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.005687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.605687 (E_RNA) where: Base-Base interactions energy: -868.914 where: short stacking energy: -349.150 Base-Backbone interact. energy: -2.728 local terms energy: -353.963938 where: bonds (distance) C4'-P energy: -66.363 bonds (distance) P-C4' energy: -72.554 flat angles C4'-P-C4' energy: -73.077 flat angles P-C4'-P energy: -47.072 tors. eta vs tors. theta energy: -94.898 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1328.787891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.787891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.387891 (E_RNA) where: Base-Base interactions energy: -782.479 where: short stacking energy: -345.094 Base-Backbone interact. energy: 1.479 local terms energy: -371.388305 where: bonds (distance) C4'-P energy: -69.076 bonds (distance) P-C4' energy: -79.713 flat angles C4'-P-C4' energy: -72.366 flat angles P-C4'-P energy: -51.244 tors. eta vs tors. theta energy: -98.990 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1241.356659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.356659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.756659 (E_RNA) where: Base-Base interactions energy: -778.753 where: short stacking energy: -329.258 Base-Backbone interact. energy: 0.968 local terms energy: -351.972079 where: bonds (distance) C4'-P energy: -64.096 bonds (distance) P-C4' energy: -75.141 flat angles C4'-P-C4' energy: -69.831 flat angles P-C4'-P energy: -47.237 tors. eta vs tors. theta energy: -95.667 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1204.427666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.427666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.227666 (E_RNA) where: Base-Base interactions energy: -706.456 where: short stacking energy: -287.697 Base-Backbone interact. energy: -1.615 local terms energy: -318.157292 where: bonds (distance) C4'-P energy: -64.729 bonds (distance) P-C4' energy: -66.663 flat angles C4'-P-C4' energy: -74.488 flat angles P-C4'-P energy: -43.070 tors. eta vs tors. theta energy: -69.206 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1151.921629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.921629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.521629 (E_RNA) where: Base-Base interactions energy: -688.342 where: short stacking energy: -251.378 Base-Backbone interact. energy: -0.380 local terms energy: -295.800078 where: bonds (distance) C4'-P energy: -58.431 bonds (distance) P-C4' energy: -66.356 flat angles C4'-P-C4' energy: -63.687 flat angles P-C4'-P energy: -43.824 tors. eta vs tors. theta energy: -63.502 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1132.658362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.658362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.058362 (E_RNA) where: Base-Base interactions energy: -656.759 where: short stacking energy: -267.012 Base-Backbone interact. energy: -0.849 local terms energy: -300.450460 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -63.017 flat angles C4'-P-C4' energy: -68.312 flat angles P-C4'-P energy: -48.578 tors. eta vs tors. theta energy: -72.859 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -1047.867598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.867598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.067598 (E_RNA) where: Base-Base interactions energy: -591.210 where: short stacking energy: -254.810 Base-Backbone interact. energy: -0.035 local terms energy: -283.821916 where: bonds (distance) C4'-P energy: -54.580 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -68.133 flat angles P-C4'-P energy: -49.187 tors. eta vs tors. theta energy: -63.643 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -936.216692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.216692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.616692 (E_RNA) where: Base-Base interactions energy: -562.953 where: short stacking energy: -235.312 Base-Backbone interact. energy: 0.084 local terms energy: -261.747860 where: bonds (distance) C4'-P energy: -59.950 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -57.400 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -850.793869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.793869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.593869 (E_RNA) where: Base-Base interactions energy: -468.126 where: short stacking energy: -204.674 Base-Backbone interact. energy: -1.245 local terms energy: -239.222950 where: bonds (distance) C4'-P energy: -60.628 bonds (distance) P-C4' energy: -60.543 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -813.506503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.506503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.706503 (E_RNA) where: Base-Base interactions energy: -438.492 where: short stacking energy: -174.492 Base-Backbone interact. energy: -0.396 local terms energy: -237.819073 where: bonds (distance) C4'-P energy: -68.078 bonds (distance) P-C4' energy: -60.353 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1374.820906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.820906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.820906 (E_RNA) where: Base-Base interactions energy: -870.648 where: short stacking energy: -328.114 Base-Backbone interact. energy: -2.307 local terms energy: -357.865668 where: bonds (distance) C4'-P energy: -69.642 bonds (distance) P-C4' energy: -67.350 flat angles C4'-P-C4' energy: -72.148 flat angles P-C4'-P energy: -45.863 tors. eta vs tors. theta energy: -102.863 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1300.497152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.497152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.497152 (E_RNA) where: Base-Base interactions energy: -779.445 where: short stacking energy: -321.577 Base-Backbone interact. energy: 0.051 local terms energy: -341.102327 where: bonds (distance) C4'-P energy: -69.948 bonds (distance) P-C4' energy: -67.826 flat angles C4'-P-C4' energy: -67.719 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -95.218 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1256.287788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.287788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.887788 (E_RNA) where: Base-Base interactions energy: -795.690 where: short stacking energy: -345.660 Base-Backbone interact. energy: -0.511 local terms energy: -346.685892 where: bonds (distance) C4'-P energy: -57.140 bonds (distance) P-C4' energy: -58.185 flat angles C4'-P-C4' energy: -73.098 flat angles P-C4'-P energy: -55.348 tors. eta vs tors. theta energy: -102.914 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1200.390567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.390567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.790567 (E_RNA) where: Base-Base interactions energy: -698.205 where: short stacking energy: -306.941 Base-Backbone interact. energy: -0.728 local terms energy: -326.857651 where: bonds (distance) C4'-P energy: -63.339 bonds (distance) P-C4' energy: -65.017 flat angles C4'-P-C4' energy: -67.538 flat angles P-C4'-P energy: -54.053 tors. eta vs tors. theta energy: -76.910 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1184.904278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.904278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.904278 (E_RNA) where: Base-Base interactions energy: -702.517 where: short stacking energy: -318.103 Base-Backbone interact. energy: 4.826 local terms energy: -316.213745 where: bonds (distance) C4'-P energy: -62.108 bonds (distance) P-C4' energy: -64.886 flat angles C4'-P-C4' energy: -69.055 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -82.596 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1146.906489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.906489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.906489 (E_RNA) where: Base-Base interactions energy: -655.199 where: short stacking energy: -280.326 Base-Backbone interact. energy: -2.314 local terms energy: -318.393517 where: bonds (distance) C4'-P energy: -66.333 bonds (distance) P-C4' energy: -63.134 flat angles C4'-P-C4' energy: -69.416 flat angles P-C4'-P energy: -45.214 tors. eta vs tors. theta energy: -74.296 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1037.793179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.793179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.193179 (E_RNA) where: Base-Base interactions energy: -593.465 where: short stacking energy: -231.125 Base-Backbone interact. energy: 1.029 local terms energy: -270.757761 where: bonds (distance) C4'-P energy: -62.400 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -67.123 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -60.616 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -929.596858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.596858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.396858 (E_RNA) where: Base-Base interactions energy: -556.430 where: short stacking energy: -221.773 Base-Backbone interact. energy: -1.067 local terms energy: -256.899925 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -58.813 flat angles P-C4'-P energy: -49.332 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -916.376092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.376092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.776092 (E_RNA) where: Base-Base interactions energy: -510.524 where: short stacking energy: -210.980 Base-Backbone interact. energy: -2.920 local terms energy: -237.332631 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -59.160 flat angles C4'-P-C4' energy: -58.095 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -32.007 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -818.413378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.413378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.613378 (E_RNA) where: Base-Base interactions energy: -426.710 where: short stacking energy: -191.429 Base-Backbone interact. energy: 0.302 local terms energy: -255.205787 where: bonds (distance) C4'-P energy: -60.465 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -68.366 flat angles P-C4'-P energy: -46.432 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1392.258598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.258598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.258598 (E_RNA) where: Base-Base interactions energy: -879.918 where: short stacking energy: -343.441 Base-Backbone interact. energy: -3.121 local terms energy: -365.219139 where: bonds (distance) C4'-P energy: -63.194 bonds (distance) P-C4' energy: -68.497 flat angles C4'-P-C4' energy: -77.049 flat angles P-C4'-P energy: -52.043 tors. eta vs tors. theta energy: -104.436 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1316.942137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.942137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.942137 (E_RNA) where: Base-Base interactions energy: -787.525 where: short stacking energy: -327.609 Base-Backbone interact. energy: 5.034 local terms energy: -354.451822 where: bonds (distance) C4'-P energy: -68.743 bonds (distance) P-C4' energy: -74.405 flat angles C4'-P-C4' energy: -74.148 flat angles P-C4'-P energy: -50.678 tors. eta vs tors. theta energy: -86.479 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1268.620080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.620080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.020080 (E_RNA) where: Base-Base interactions energy: -805.986 where: short stacking energy: -340.597 Base-Backbone interact. energy: 2.029 local terms energy: -353.062884 where: bonds (distance) C4'-P energy: -67.288 bonds (distance) P-C4' energy: -62.651 flat angles C4'-P-C4' energy: -78.473 flat angles P-C4'-P energy: -48.947 tors. eta vs tors. theta energy: -95.704 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1220.487600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.487600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.887600 (E_RNA) where: Base-Base interactions energy: -721.821 where: short stacking energy: -287.725 Base-Backbone interact. energy: -0.839 local terms energy: -323.227796 where: bonds (distance) C4'-P energy: -59.207 bonds (distance) P-C4' energy: -64.707 flat angles C4'-P-C4' energy: -65.115 flat angles P-C4'-P energy: -51.091 tors. eta vs tors. theta energy: -83.108 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1190.585238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.585238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.385238 (E_RNA) where: Base-Base interactions energy: -702.134 where: short stacking energy: -292.269 Base-Backbone interact. energy: -0.654 local terms energy: -309.597339 where: bonds (distance) C4'-P energy: -56.340 bonds (distance) P-C4' energy: -58.936 flat angles C4'-P-C4' energy: -71.766 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -80.964 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1121.742144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.742144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.342144 (E_RNA) where: Base-Base interactions energy: -610.222 where: short stacking energy: -276.840 Base-Backbone interact. energy: -0.633 local terms energy: -334.486781 where: bonds (distance) C4'-P energy: -54.553 bonds (distance) P-C4' energy: -67.154 flat angles C4'-P-C4' energy: -73.803 flat angles P-C4'-P energy: -59.936 tors. eta vs tors. theta energy: -79.040 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -989.807537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.807537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.607537 (E_RNA) where: Base-Base interactions energy: -604.973 where: short stacking energy: -238.476 Base-Backbone interact. energy: 0.887 local terms energy: -270.521203 where: bonds (distance) C4'-P energy: -56.684 bonds (distance) P-C4' energy: -52.975 flat angles C4'-P-C4' energy: -57.228 flat angles P-C4'-P energy: -39.160 tors. eta vs tors. theta energy: -64.474 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -976.543945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.543945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.743945 (E_RNA) where: Base-Base interactions energy: -540.743 where: short stacking energy: -235.304 Base-Backbone interact. energy: 3.007 local terms energy: -266.008293 where: bonds (distance) C4'-P energy: -65.721 bonds (distance) P-C4' energy: -56.231 flat angles C4'-P-C4' energy: -62.573 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -967.298855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.298855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.098855 (E_RNA) where: Base-Base interactions energy: -572.673 where: short stacking energy: -229.384 Base-Backbone interact. energy: -2.265 local terms energy: -223.160740 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -65.950 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -793.288493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.288493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.888493 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -178.993 Base-Backbone interact. energy: -1.643 local terms energy: -225.851553 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -57.958 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1387.079948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.079948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.279948 (E_RNA) where: Base-Base interactions energy: -878.929 where: short stacking energy: -353.120 Base-Backbone interact. energy: -2.259 local terms energy: -369.092321 where: bonds (distance) C4'-P energy: -68.180 bonds (distance) P-C4' energy: -71.909 flat angles C4'-P-C4' energy: -73.965 flat angles P-C4'-P energy: -53.961 tors. eta vs tors. theta energy: -101.076 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -1344.872206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.872206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.672206 (E_RNA) where: Base-Base interactions energy: -800.472 where: short stacking energy: -344.421 Base-Backbone interact. energy: 1.818 local terms energy: -368.018065 where: bonds (distance) C4'-P energy: -65.803 bonds (distance) P-C4' energy: -69.139 flat angles C4'-P-C4' energy: -77.246 flat angles P-C4'-P energy: -54.498 tors. eta vs tors. theta energy: -101.332 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1233.114614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.114614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.314614 (E_RNA) where: Base-Base interactions energy: -776.536 where: short stacking energy: -328.248 Base-Backbone interact. energy: -0.587 local terms energy: -346.191213 where: bonds (distance) C4'-P energy: -67.660 bonds (distance) P-C4' energy: -63.176 flat angles C4'-P-C4' energy: -71.338 flat angles P-C4'-P energy: -50.432 tors. eta vs tors. theta energy: -93.586 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1220.087324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.087324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.887324 (E_RNA) where: Base-Base interactions energy: -715.904 where: short stacking energy: -282.195 Base-Backbone interact. energy: -0.147 local terms energy: -325.836033 where: bonds (distance) C4'-P energy: -62.465 bonds (distance) P-C4' energy: -63.538 flat angles C4'-P-C4' energy: -72.537 flat angles P-C4'-P energy: -46.286 tors. eta vs tors. theta energy: -81.010 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1177.168373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.168373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.768373 (E_RNA) where: Base-Base interactions energy: -686.137 where: short stacking energy: -281.928 Base-Backbone interact. energy: 2.122 local terms energy: -316.753624 where: bonds (distance) C4'-P energy: -59.742 bonds (distance) P-C4' energy: -66.292 flat angles C4'-P-C4' energy: -63.971 flat angles P-C4'-P energy: -54.369 tors. eta vs tors. theta energy: -72.380 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1133.012964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.012964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.012964 (E_RNA) where: Base-Base interactions energy: -655.942 where: short stacking energy: -279.426 Base-Backbone interact. energy: -0.183 local terms energy: -296.888676 where: bonds (distance) C4'-P energy: -60.799 bonds (distance) P-C4' energy: -63.220 flat angles C4'-P-C4' energy: -67.361 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -70.749 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -978.193701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.193701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.793701 (E_RNA) where: Base-Base interactions energy: -586.054 where: short stacking energy: -248.745 Base-Backbone interact. energy: 2.672 local terms energy: -290.412351 where: bonds (distance) C4'-P energy: -54.883 bonds (distance) P-C4' energy: -51.126 flat angles C4'-P-C4' energy: -67.197 flat angles P-C4'-P energy: -49.787 tors. eta vs tors. theta energy: -67.419 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1065.316280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.316280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.116280 (E_RNA) where: Base-Base interactions energy: -609.061 where: short stacking energy: -246.506 Base-Backbone interact. energy: -1.316 local terms energy: -294.740052 where: bonds (distance) C4'-P energy: -61.426 bonds (distance) P-C4' energy: -50.381 flat angles C4'-P-C4' energy: -73.716 flat angles P-C4'-P energy: -45.047 tors. eta vs tors. theta energy: -64.170 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -973.447081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.447081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.047081 (E_RNA) where: Base-Base interactions energy: -542.539 where: short stacking energy: -221.538 Base-Backbone interact. energy: -0.241 local terms energy: -254.267285 where: bonds (distance) C4'-P energy: -50.796 bonds (distance) P-C4' energy: -60.706 flat angles C4'-P-C4' energy: -59.842 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -813.212134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.212134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.412134 (E_RNA) where: Base-Base interactions energy: -445.480 where: short stacking energy: -184.062 Base-Backbone interact. energy: 0.539 local terms energy: -231.471021 where: bonds (distance) C4'-P energy: -56.865 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -61.869 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1375.827598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.827598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.827598 (E_RNA) where: Base-Base interactions energy: -869.991 where: short stacking energy: -347.868 Base-Backbone interact. energy: -3.219 local terms energy: -358.617371 where: bonds (distance) C4'-P energy: -65.791 bonds (distance) P-C4' energy: -66.037 flat angles C4'-P-C4' energy: -61.912 flat angles P-C4'-P energy: -58.834 tors. eta vs tors. theta energy: -106.043 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1307.695470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.695470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.295470 (E_RNA) where: Base-Base interactions energy: -777.135 where: short stacking energy: -327.916 Base-Backbone interact. energy: -2.362 local terms energy: -351.798447 where: bonds (distance) C4'-P energy: -63.606 bonds (distance) P-C4' energy: -70.412 flat angles C4'-P-C4' energy: -76.029 flat angles P-C4'-P energy: -45.024 tors. eta vs tors. theta energy: -96.728 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1243.705431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.705431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.505431 (E_RNA) where: Base-Base interactions energy: -786.028 where: short stacking energy: -340.255 Base-Backbone interact. energy: 3.070 local terms energy: -345.547375 where: bonds (distance) C4'-P energy: -55.218 bonds (distance) P-C4' energy: -63.052 flat angles C4'-P-C4' energy: -79.709 flat angles P-C4'-P energy: -50.873 tors. eta vs tors. theta energy: -96.696 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1200.611993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.611993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.211993 (E_RNA) where: Base-Base interactions energy: -695.833 where: short stacking energy: -283.168 Base-Backbone interact. energy: -2.000 local terms energy: -326.378891 where: bonds (distance) C4'-P energy: -64.550 bonds (distance) P-C4' energy: -66.376 flat angles C4'-P-C4' energy: -73.624 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -81.380 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1147.889427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.889427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.489427 (E_RNA) where: Base-Base interactions energy: -646.718 where: short stacking energy: -283.445 Base-Backbone interact. energy: -1.552 local terms energy: -323.219794 where: bonds (distance) C4'-P energy: -56.812 bonds (distance) P-C4' energy: -63.876 flat angles C4'-P-C4' energy: -68.666 flat angles P-C4'-P energy: -47.342 tors. eta vs tors. theta energy: -86.523 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1161.064500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.064500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.664500 (E_RNA) where: Base-Base interactions energy: -686.357 where: short stacking energy: -267.439 Base-Backbone interact. energy: -2.197 local terms energy: -296.110991 where: bonds (distance) C4'-P energy: -55.447 bonds (distance) P-C4' energy: -64.385 flat angles C4'-P-C4' energy: -63.591 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -72.688 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1063.137286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.137286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.137286 (E_RNA) where: Base-Base interactions energy: -594.918 where: short stacking energy: -244.512 Base-Backbone interact. energy: -1.644 local terms energy: -286.575275 where: bonds (distance) C4'-P energy: -71.719 bonds (distance) P-C4' energy: -57.978 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -40.540 tors. eta vs tors. theta energy: -62.960 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -969.154318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.154318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.954318 (E_RNA) where: Base-Base interactions energy: -578.192 where: short stacking energy: -220.976 Base-Backbone interact. energy: -2.548 local terms energy: -273.214003 where: bonds (distance) C4'-P energy: -61.809 bonds (distance) P-C4' energy: -66.878 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -42.794 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -951.880821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.880821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.280821 (E_RNA) where: Base-Base interactions energy: -537.641 where: short stacking energy: -221.513 Base-Backbone interact. energy: 0.761 local terms energy: -249.400987 where: bonds (distance) C4'-P energy: -52.444 bonds (distance) P-C4' energy: -57.825 flat angles C4'-P-C4' energy: -54.757 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -870.338042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.338042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.538042 (E_RNA) where: Base-Base interactions energy: -502.793 where: short stacking energy: -221.745 Base-Backbone interact. energy: 2.225 local terms energy: -232.969973 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -56.375 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1393.652539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.652539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.452539 (E_RNA) where: Base-Base interactions energy: -873.523 where: short stacking energy: -352.917 Base-Backbone interact. energy: -4.798 local terms energy: -373.131010 where: bonds (distance) C4'-P energy: -70.855 bonds (distance) P-C4' energy: -70.733 flat angles C4'-P-C4' energy: -76.435 flat angles P-C4'-P energy: -55.771 tors. eta vs tors. theta energy: -99.337 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1291.879912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.879912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.479912 (E_RNA) where: Base-Base interactions energy: -782.371 where: short stacking energy: -317.298 Base-Backbone interact. energy: -1.849 local terms energy: -331.259413 where: bonds (distance) C4'-P energy: -64.739 bonds (distance) P-C4' energy: -77.699 flat angles C4'-P-C4' energy: -66.707 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -85.749 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1267.610912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.610912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.010912 (E_RNA) where: Base-Base interactions energy: -806.339 where: short stacking energy: -335.694 Base-Backbone interact. energy: 6.314 local terms energy: -355.985487 where: bonds (distance) C4'-P energy: -65.549 bonds (distance) P-C4' energy: -55.627 flat angles C4'-P-C4' energy: -79.848 flat angles P-C4'-P energy: -57.481 tors. eta vs tors. theta energy: -97.481 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1210.695448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.695448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.495448 (E_RNA) where: Base-Base interactions energy: -689.410 where: short stacking energy: -286.090 Base-Backbone interact. energy: -1.084 local terms energy: -342.001491 where: bonds (distance) C4'-P energy: -70.290 bonds (distance) P-C4' energy: -59.557 flat angles C4'-P-C4' energy: -75.718 flat angles P-C4'-P energy: -52.975 tors. eta vs tors. theta energy: -83.461 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1160.818539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.818539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.218539 (E_RNA) where: Base-Base interactions energy: -664.669 where: short stacking energy: -298.146 Base-Backbone interact. energy: -1.000 local terms energy: -320.550290 where: bonds (distance) C4'-P energy: -62.063 bonds (distance) P-C4' energy: -60.586 flat angles C4'-P-C4' energy: -73.933 flat angles P-C4'-P energy: -47.868 tors. eta vs tors. theta energy: -76.102 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1158.202671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.202671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.002671 (E_RNA) where: Base-Base interactions energy: -663.958 where: short stacking energy: -265.778 Base-Backbone interact. energy: -1.624 local terms energy: -314.421080 where: bonds (distance) C4'-P energy: -64.808 bonds (distance) P-C4' energy: -57.956 flat angles C4'-P-C4' energy: -74.977 flat angles P-C4'-P energy: -47.321 tors. eta vs tors. theta energy: -69.360 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1077.902165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.902165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.302165 (E_RNA) where: Base-Base interactions energy: -624.993 where: short stacking energy: -244.306 Base-Backbone interact. energy: -2.732 local terms energy: -275.576729 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -58.848 flat angles C4'-P-C4' energy: -67.684 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -66.426 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -971.198004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.198004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.798004 (E_RNA) where: Base-Base interactions energy: -550.349 where: short stacking energy: -223.386 Base-Backbone interact. energy: 0.297 local terms energy: -253.745756 where: bonds (distance) C4'-P energy: -51.202 bonds (distance) P-C4' energy: -56.807 flat angles C4'-P-C4' energy: -61.083 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -909.560857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.560857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.760857 (E_RNA) where: Base-Base interactions energy: -538.926 where: short stacking energy: -234.888 Base-Backbone interact. energy: -0.865 local terms energy: -259.969123 where: bonds (distance) C4'-P energy: -54.175 bonds (distance) P-C4' energy: -58.538 flat angles C4'-P-C4' energy: -54.155 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -57.878 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -860.803559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.803559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.403559 (E_RNA) where: Base-Base interactions energy: -466.770 where: short stacking energy: -187.409 Base-Backbone interact. energy: -1.036 local terms energy: -252.597684 where: bonds (distance) C4'-P energy: -50.722 bonds (distance) P-C4' energy: -59.732 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1384.472695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.472695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.272695 (E_RNA) where: Base-Base interactions energy: -888.055 where: short stacking energy: -346.539 Base-Backbone interact. energy: 1.044 local terms energy: -355.261531 where: bonds (distance) C4'-P energy: -60.934 bonds (distance) P-C4' energy: -68.644 flat angles C4'-P-C4' energy: -73.073 flat angles P-C4'-P energy: -52.717 tors. eta vs tors. theta energy: -99.894 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1323.551479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.551479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.751479 (E_RNA) where: Base-Base interactions energy: -801.926 where: short stacking energy: -327.810 Base-Backbone interact. energy: -0.335 local terms energy: -348.490826 where: bonds (distance) C4'-P energy: -66.990 bonds (distance) P-C4' energy: -64.986 flat angles C4'-P-C4' energy: -78.694 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -99.017 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1255.423677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.423677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.223677 (E_RNA) where: Base-Base interactions energy: -781.586 where: short stacking energy: -314.306 Base-Backbone interact. energy: -0.053 local terms energy: -358.584092 where: bonds (distance) C4'-P energy: -62.752 bonds (distance) P-C4' energy: -67.400 flat angles C4'-P-C4' energy: -76.899 flat angles P-C4'-P energy: -56.912 tors. eta vs tors. theta energy: -94.621 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1190.326571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.326571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.126571 (E_RNA) where: Base-Base interactions energy: -710.949 where: short stacking energy: -294.079 Base-Backbone interact. energy: -1.689 local terms energy: -299.488677 where: bonds (distance) C4'-P energy: -57.656 bonds (distance) P-C4' energy: -58.461 flat angles C4'-P-C4' energy: -68.110 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -76.327 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1160.694186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.694186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.894186 (E_RNA) where: Base-Base interactions energy: -670.231 where: short stacking energy: -294.580 Base-Backbone interact. energy: -0.922 local terms energy: -316.741786 where: bonds (distance) C4'-P energy: -53.100 bonds (distance) P-C4' energy: -62.154 flat angles C4'-P-C4' energy: -70.685 flat angles P-C4'-P energy: -44.378 tors. eta vs tors. theta energy: -86.425 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1139.398400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.398400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.198400 (E_RNA) where: Base-Base interactions energy: -657.165 where: short stacking energy: -278.368 Base-Backbone interact. energy: 0.181 local terms energy: -304.214555 where: bonds (distance) C4'-P energy: -55.172 bonds (distance) P-C4' energy: -66.497 flat angles C4'-P-C4' energy: -69.919 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -74.141 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1088.777859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.777859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.577859 (E_RNA) where: Base-Base interactions energy: -614.403 where: short stacking energy: -250.668 Base-Backbone interact. energy: -1.061 local terms energy: -295.114135 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -58.686 flat angles C4'-P-C4' energy: -74.764 flat angles P-C4'-P energy: -41.985 tors. eta vs tors. theta energy: -71.851 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -959.094023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.094023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.494023 (E_RNA) where: Base-Base interactions energy: -555.842 where: short stacking energy: -213.186 Base-Backbone interact. energy: -0.297 local terms energy: -228.354751 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -59.508 flat angles C4'-P-C4' energy: -55.825 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -885.019425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.019425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.619425 (E_RNA) where: Base-Base interactions energy: -492.471 where: short stacking energy: -200.048 Base-Backbone interact. energy: -0.926 local terms energy: -260.223102 where: bonds (distance) C4'-P energy: -55.677 bonds (distance) P-C4' energy: -59.434 flat angles C4'-P-C4' energy: -54.908 flat angles P-C4'-P energy: -43.941 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -890.438878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.438878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.238878 (E_RNA) where: Base-Base interactions energy: -529.911 where: short stacking energy: -202.276 Base-Backbone interact. energy: 2.912 local terms energy: -257.239170 where: bonds (distance) C4'-P energy: -56.331 bonds (distance) P-C4' energy: -61.701 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1384.455699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.455699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.455699 (E_RNA) where: Base-Base interactions energy: -859.855 where: short stacking energy: -330.698 Base-Backbone interact. energy: -3.240 local terms energy: -377.359945 where: bonds (distance) C4'-P energy: -74.660 bonds (distance) P-C4' energy: -67.347 flat angles C4'-P-C4' energy: -73.858 flat angles P-C4'-P energy: -57.552 tors. eta vs tors. theta energy: -103.943 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1349.769801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.769801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.969801 (E_RNA) where: Base-Base interactions energy: -813.874 where: short stacking energy: -340.639 Base-Backbone interact. energy: 1.344 local terms energy: -364.439739 where: bonds (distance) C4'-P energy: -70.086 bonds (distance) P-C4' energy: -71.068 flat angles C4'-P-C4' energy: -78.361 flat angles P-C4'-P energy: -47.410 tors. eta vs tors. theta energy: -97.515 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1248.903807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.903807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.103807 (E_RNA) where: Base-Base interactions energy: -810.602 where: short stacking energy: -316.703 Base-Backbone interact. energy: 0.139 local terms energy: -328.641204 where: bonds (distance) C4'-P energy: -65.117 bonds (distance) P-C4' energy: -58.216 flat angles C4'-P-C4' energy: -63.720 flat angles P-C4'-P energy: -54.729 tors. eta vs tors. theta energy: -86.860 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1205.164204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.164204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.764204 (E_RNA) where: Base-Base interactions energy: -691.293 where: short stacking energy: -286.765 Base-Backbone interact. energy: -1.192 local terms energy: -336.279404 where: bonds (distance) C4'-P energy: -62.711 bonds (distance) P-C4' energy: -69.966 flat angles C4'-P-C4' energy: -71.707 flat angles P-C4'-P energy: -49.229 tors. eta vs tors. theta energy: -82.666 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1181.008268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.008268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.208268 (E_RNA) where: Base-Base interactions energy: -664.919 where: short stacking energy: -289.814 Base-Backbone interact. energy: 1.538 local terms energy: -344.827229 where: bonds (distance) C4'-P energy: -66.855 bonds (distance) P-C4' energy: -73.732 flat angles C4'-P-C4' energy: -66.371 flat angles P-C4'-P energy: -49.922 tors. eta vs tors. theta energy: -87.948 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1143.252563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.252563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.052563 (E_RNA) where: Base-Base interactions energy: -655.578 where: short stacking energy: -261.466 Base-Backbone interact. energy: 3.385 local terms energy: -312.860436 where: bonds (distance) C4'-P energy: -58.520 bonds (distance) P-C4' energy: -58.129 flat angles C4'-P-C4' energy: -74.848 flat angles P-C4'-P energy: -51.819 tors. eta vs tors. theta energy: -69.545 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1074.169845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.169845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.169845 (E_RNA) where: Base-Base interactions energy: -606.791 where: short stacking energy: -235.437 Base-Backbone interact. energy: -2.024 local terms energy: -294.355177 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -61.050 flat angles C4'-P-C4' energy: -67.526 flat angles P-C4'-P energy: -45.762 tors. eta vs tors. theta energy: -68.167 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1006.545564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.545564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.145564 (E_RNA) where: Base-Base interactions energy: -561.340 where: short stacking energy: -214.406 Base-Backbone interact. energy: -0.760 local terms energy: -268.045674 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -58.675 flat angles C4'-P-C4' energy: -75.560 flat angles P-C4'-P energy: -48.970 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -896.121597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.121597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.921597 (E_RNA) where: Base-Base interactions energy: -504.042 where: short stacking energy: -199.145 Base-Backbone interact. energy: 1.360 local terms energy: -251.238913 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -67.509 flat angles C4'-P-C4' energy: -58.372 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -888.960842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.960842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.360842 (E_RNA) where: Base-Base interactions energy: -513.563 where: short stacking energy: -204.256 Base-Backbone interact. energy: -1.630 local terms energy: -262.167750 where: bonds (distance) C4'-P energy: -56.272 bonds (distance) P-C4' energy: -64.515 flat angles C4'-P-C4' energy: -60.756 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1369.528160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.528160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.328160 (E_RNA) where: Base-Base interactions energy: -824.772 where: short stacking energy: -326.354 Base-Backbone interact. energy: 0.418 local terms energy: -366.974083 where: bonds (distance) C4'-P energy: -69.873 bonds (distance) P-C4' energy: -71.684 flat angles C4'-P-C4' energy: -80.565 flat angles P-C4'-P energy: -50.935 tors. eta vs tors. theta energy: -93.917 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1363.681729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.681729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.281729 (E_RNA) where: Base-Base interactions energy: -862.611 where: short stacking energy: -342.794 Base-Backbone interact. energy: -4.049 local terms energy: -356.621782 where: bonds (distance) C4'-P energy: -66.555 bonds (distance) P-C4' energy: -71.874 flat angles C4'-P-C4' energy: -69.764 flat angles P-C4'-P energy: -45.494 tors. eta vs tors. theta energy: -102.934 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1261.975831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.975831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.775831 (E_RNA) where: Base-Base interactions energy: -803.111 where: short stacking energy: -332.623 Base-Backbone interact. energy: 0.694 local terms energy: -344.358944 where: bonds (distance) C4'-P energy: -54.816 bonds (distance) P-C4' energy: -67.244 flat angles C4'-P-C4' energy: -72.368 flat angles P-C4'-P energy: -50.683 tors. eta vs tors. theta energy: -99.248 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1214.079618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.079618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.679618 (E_RNA) where: Base-Base interactions energy: -712.599 where: short stacking energy: -301.385 Base-Backbone interact. energy: 0.911 local terms energy: -325.991379 where: bonds (distance) C4'-P energy: -71.143 bonds (distance) P-C4' energy: -57.435 flat angles C4'-P-C4' energy: -74.077 flat angles P-C4'-P energy: -45.996 tors. eta vs tors. theta energy: -77.340 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1182.970565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.970565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.770565 (E_RNA) where: Base-Base interactions energy: -685.773 where: short stacking energy: -292.554 Base-Backbone interact. energy: 7.995 local terms energy: -335.993127 where: bonds (distance) C4'-P energy: -65.415 bonds (distance) P-C4' energy: -56.921 flat angles C4'-P-C4' energy: -64.560 flat angles P-C4'-P energy: -59.962 tors. eta vs tors. theta energy: -89.135 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1168.764299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.764299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.364299 (E_RNA) where: Base-Base interactions energy: -683.365 where: short stacking energy: -291.935 Base-Backbone interact. energy: -0.099 local terms energy: -308.900526 where: bonds (distance) C4'-P energy: -56.394 bonds (distance) P-C4' energy: -68.013 flat angles C4'-P-C4' energy: -66.743 flat angles P-C4'-P energy: -47.399 tors. eta vs tors. theta energy: -70.352 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1069.944455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.944455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.544455 (E_RNA) where: Base-Base interactions energy: -599.637 where: short stacking energy: -254.275 Base-Backbone interact. energy: 1.410 local terms energy: -295.317525 where: bonds (distance) C4'-P energy: -56.552 bonds (distance) P-C4' energy: -58.961 flat angles C4'-P-C4' energy: -65.487 flat angles P-C4'-P energy: -44.021 tors. eta vs tors. theta energy: -70.296 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -998.576506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.576506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.776506 (E_RNA) where: Base-Base interactions energy: -542.792 where: short stacking energy: -218.671 Base-Backbone interact. energy: -1.524 local terms energy: -281.460810 where: bonds (distance) C4'-P energy: -55.942 bonds (distance) P-C4' energy: -56.850 flat angles C4'-P-C4' energy: -71.517 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -60.283 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -907.574916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.574916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.974916 (E_RNA) where: Base-Base interactions energy: -522.501 where: short stacking energy: -230.092 Base-Backbone interact. energy: -1.190 local terms energy: -245.284191 where: bonds (distance) C4'-P energy: -52.815 bonds (distance) P-C4' energy: -51.827 flat angles C4'-P-C4' energy: -56.048 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -52.920 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -846.711466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.711466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.911466 (E_RNA) where: Base-Base interactions energy: -487.948 where: short stacking energy: -201.110 Base-Backbone interact. energy: -0.284 local terms energy: -248.679455 where: bonds (distance) C4'-P energy: -62.630 bonds (distance) P-C4' energy: -54.425 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1367.151776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.151776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.751776 (E_RNA) where: Base-Base interactions energy: -828.084 where: short stacking energy: -339.779 Base-Backbone interact. energy: -0.945 local terms energy: -361.722761 where: bonds (distance) C4'-P energy: -66.854 bonds (distance) P-C4' energy: -66.741 flat angles C4'-P-C4' energy: -81.187 flat angles P-C4'-P energy: -48.267 tors. eta vs tors. theta energy: -98.675 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1341.858101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.858101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.858101 (E_RNA) where: Base-Base interactions energy: -841.336 where: short stacking energy: -334.599 Base-Backbone interact. energy: -0.496 local terms energy: -356.025269 where: bonds (distance) C4'-P energy: -68.330 bonds (distance) P-C4' energy: -70.396 flat angles C4'-P-C4' energy: -70.472 flat angles P-C4'-P energy: -47.716 tors. eta vs tors. theta energy: -99.111 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1282.460307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.460307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.260307 (E_RNA) where: Base-Base interactions energy: -829.418 where: short stacking energy: -342.878 Base-Backbone interact. energy: 1.102 local terms energy: -347.944210 where: bonds (distance) C4'-P energy: -65.104 bonds (distance) P-C4' energy: -53.860 flat angles C4'-P-C4' energy: -75.456 flat angles P-C4'-P energy: -56.262 tors. eta vs tors. theta energy: -97.262 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1229.987296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.987296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.387296 (E_RNA) where: Base-Base interactions energy: -725.918 where: short stacking energy: -333.791 Base-Backbone interact. energy: 3.890 local terms energy: -333.359029 where: bonds (distance) C4'-P energy: -51.736 bonds (distance) P-C4' energy: -71.666 flat angles C4'-P-C4' energy: -68.429 flat angles P-C4'-P energy: -47.462 tors. eta vs tors. theta energy: -94.066 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1195.023390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.023390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.623390 (E_RNA) where: Base-Base interactions energy: -698.128 where: short stacking energy: -307.348 Base-Backbone interact. energy: -0.748 local terms energy: -319.747253 where: bonds (distance) C4'-P energy: -70.509 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -69.065 flat angles P-C4'-P energy: -43.501 tors. eta vs tors. theta energy: -88.512 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1113.214126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.214126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.614126 (E_RNA) where: Base-Base interactions energy: -653.131 where: short stacking energy: -288.562 Base-Backbone interact. energy: -2.281 local terms energy: -283.201507 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -69.914 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -80.516 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -1148.627994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.627994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.627994 (E_RNA) where: Base-Base interactions energy: -676.510 where: short stacking energy: -279.168 Base-Backbone interact. energy: 0.883 local terms energy: -302.000866 where: bonds (distance) C4'-P energy: -66.562 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -61.231 flat angles P-C4'-P energy: -48.362 tors. eta vs tors. theta energy: -71.435 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1021.874234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.874234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.274234 (E_RNA) where: Base-Base interactions energy: -578.861 where: short stacking energy: -233.684 Base-Backbone interact. energy: -0.541 local terms energy: -267.871859 where: bonds (distance) C4'-P energy: -59.859 bonds (distance) P-C4' energy: -60.759 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -54.792 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -854.414527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.414527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.814527 (E_RNA) where: Base-Base interactions energy: -462.546 where: short stacking energy: -217.319 Base-Backbone interact. energy: -1.364 local terms energy: -251.904935 where: bonds (distance) C4'-P energy: -54.859 bonds (distance) P-C4' energy: -55.130 flat angles C4'-P-C4' energy: -60.916 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -876.732325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.732325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.532325 (E_RNA) where: Base-Base interactions energy: -531.366 where: short stacking energy: -236.273 Base-Backbone interact. energy: -0.778 local terms energy: -229.388613 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -58.195 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -59.124 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1369.608177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.608177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.608177 (E_RNA) where: Base-Base interactions energy: -863.757 where: short stacking energy: -348.189 Base-Backbone interact. energy: -2.021 local terms energy: -359.829893 where: bonds (distance) C4'-P energy: -67.665 bonds (distance) P-C4' energy: -63.598 flat angles C4'-P-C4' energy: -76.599 flat angles P-C4'-P energy: -51.357 tors. eta vs tors. theta energy: -100.611 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1332.012954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.012954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.812954 (E_RNA) where: Base-Base interactions energy: -788.744 where: short stacking energy: -334.474 Base-Backbone interact. energy: -1.222 local terms energy: -363.846881 where: bonds (distance) C4'-P energy: -71.836 bonds (distance) P-C4' energy: -65.911 flat angles C4'-P-C4' energy: -80.673 flat angles P-C4'-P energy: -48.864 tors. eta vs tors. theta energy: -96.563 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1261.481550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.481550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.281550 (E_RNA) where: Base-Base interactions energy: -789.948 where: short stacking energy: -315.212 Base-Backbone interact. energy: -1.347 local terms energy: -354.986829 where: bonds (distance) C4'-P energy: -70.357 bonds (distance) P-C4' energy: -72.264 flat angles C4'-P-C4' energy: -69.191 flat angles P-C4'-P energy: -48.599 tors. eta vs tors. theta energy: -94.577 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1222.858501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.858501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.058501 (E_RNA) where: Base-Base interactions energy: -720.436 where: short stacking energy: -331.443 Base-Backbone interact. energy: -0.528 local terms energy: -329.094076 where: bonds (distance) C4'-P energy: -60.462 bonds (distance) P-C4' energy: -61.770 flat angles C4'-P-C4' energy: -71.261 flat angles P-C4'-P energy: -42.389 tors. eta vs tors. theta energy: -93.212 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1206.099430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.099430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.499430 (E_RNA) where: Base-Base interactions energy: -726.339 where: short stacking energy: -309.820 Base-Backbone interact. energy: -1.372 local terms energy: -303.788667 where: bonds (distance) C4'-P energy: -59.818 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -64.036 flat angles P-C4'-P energy: -40.404 tors. eta vs tors. theta energy: -85.381 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1090.588159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.588159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.988158 (E_RNA) where: Base-Base interactions energy: -616.838 where: short stacking energy: -241.947 Base-Backbone interact. energy: -1.161 local terms energy: -297.989577 where: bonds (distance) C4'-P energy: -56.694 bonds (distance) P-C4' energy: -66.971 flat angles C4'-P-C4' energy: -61.721 flat angles P-C4'-P energy: -46.198 tors. eta vs tors. theta energy: -66.406 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1073.670008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.670008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.670008 (E_RNA) where: Base-Base interactions energy: -602.832 where: short stacking energy: -258.883 Base-Backbone interact. energy: -1.205 local terms energy: -289.632818 where: bonds (distance) C4'-P energy: -62.410 bonds (distance) P-C4' energy: -65.117 flat angles C4'-P-C4' energy: -64.048 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -65.303 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -959.107927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.107927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.707927 (E_RNA) where: Base-Base interactions energy: -532.214 where: short stacking energy: -215.077 Base-Backbone interact. energy: -1.027 local terms energy: -249.467518 where: bonds (distance) C4'-P energy: -62.698 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -64.418 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -891.007681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.007681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.407681 (E_RNA) where: Base-Base interactions energy: -506.015 where: short stacking energy: -230.229 Base-Backbone interact. energy: -1.824 local terms energy: -271.568564 where: bonds (distance) C4'-P energy: -58.237 bonds (distance) P-C4' energy: -54.389 flat angles C4'-P-C4' energy: -63.292 flat angles P-C4'-P energy: -44.886 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -818.420275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.420275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.220275 (E_RNA) where: Base-Base interactions energy: -447.913 where: short stacking energy: -174.217 Base-Backbone interact. energy: -2.232 local terms energy: -226.075480 where: bonds (distance) C4'-P energy: -56.389 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1364.999882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.999882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.799882 (E_RNA) where: Base-Base interactions energy: -860.306 where: short stacking energy: -341.235 Base-Backbone interact. energy: -0.928 local terms energy: -370.565441 where: bonds (distance) C4'-P energy: -74.784 bonds (distance) P-C4' energy: -69.706 flat angles C4'-P-C4' energy: -83.708 flat angles P-C4'-P energy: -46.705 tors. eta vs tors. theta energy: -95.663 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1348.970501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.970501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.370501 (E_RNA) where: Base-Base interactions energy: -810.803 where: short stacking energy: -337.941 Base-Backbone interact. energy: -2.313 local terms energy: -361.254413 where: bonds (distance) C4'-P energy: -70.224 bonds (distance) P-C4' energy: -69.383 flat angles C4'-P-C4' energy: -76.008 flat angles P-C4'-P energy: -41.932 tors. eta vs tors. theta energy: -103.706 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1259.427721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.427721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.027721 (E_RNA) where: Base-Base interactions energy: -785.248 where: short stacking energy: -334.683 Base-Backbone interact. energy: 2.117 local terms energy: -362.897525 where: bonds (distance) C4'-P energy: -64.461 bonds (distance) P-C4' energy: -68.684 flat angles C4'-P-C4' energy: -84.105 flat angles P-C4'-P energy: -55.180 tors. eta vs tors. theta energy: -90.467 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1241.380777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.380777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.180777 (E_RNA) where: Base-Base interactions energy: -721.043 where: short stacking energy: -329.792 Base-Backbone interact. energy: 2.279 local terms energy: -344.416557 where: bonds (distance) C4'-P energy: -57.473 bonds (distance) P-C4' energy: -64.693 flat angles C4'-P-C4' energy: -82.555 flat angles P-C4'-P energy: -41.065 tors. eta vs tors. theta energy: -98.630 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1206.754981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.754981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.954981 (E_RNA) where: Base-Base interactions energy: -714.100 where: short stacking energy: -298.744 Base-Backbone interact. energy: -1.231 local terms energy: -318.624785 where: bonds (distance) C4'-P energy: -59.724 bonds (distance) P-C4' energy: -62.338 flat angles C4'-P-C4' energy: -72.643 flat angles P-C4'-P energy: -41.825 tors. eta vs tors. theta energy: -82.094 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1071.197422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.197422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.597422 (E_RNA) where: Base-Base interactions energy: -594.459 where: short stacking energy: -241.911 Base-Backbone interact. energy: -2.183 local terms energy: -299.955771 where: bonds (distance) C4'-P energy: -63.137 bonds (distance) P-C4' energy: -71.069 flat angles C4'-P-C4' energy: -67.201 flat angles P-C4'-P energy: -42.966 tors. eta vs tors. theta energy: -55.583 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1079.376909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.376909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.976909 (E_RNA) where: Base-Base interactions energy: -615.909 where: short stacking energy: -263.140 Base-Backbone interact. energy: -0.313 local terms energy: -286.754600 where: bonds (distance) C4'-P energy: -50.730 bonds (distance) P-C4' energy: -58.913 flat angles C4'-P-C4' energy: -62.270 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -74.703 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -964.651902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.651902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.251902 (E_RNA) where: Base-Base interactions energy: -530.980 where: short stacking energy: -207.570 Base-Backbone interact. energy: -0.746 local terms energy: -256.526831 where: bonds (distance) C4'-P energy: -60.606 bonds (distance) P-C4' energy: -56.569 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -42.041 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -859.832452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.832452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.232452 (E_RNA) where: Base-Base interactions energy: -492.522 where: short stacking energy: -219.647 Base-Backbone interact. energy: -1.595 local terms energy: -254.115316 where: bonds (distance) C4'-P energy: -53.849 bonds (distance) P-C4' energy: -57.455 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -825.353595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.353595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.153595 (E_RNA) where: Base-Base interactions energy: -442.158 where: short stacking energy: -187.956 Base-Backbone interact. energy: -1.759 local terms energy: -239.236861 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -55.128 flat angles C4'-P-C4' energy: -59.238 flat angles P-C4'-P energy: -37.925 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1368.899020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.899020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.899020 (E_RNA) where: Base-Base interactions energy: -857.213 where: short stacking energy: -345.944 Base-Backbone interact. energy: -1.754 local terms energy: -365.932151 where: bonds (distance) C4'-P energy: -63.173 bonds (distance) P-C4' energy: -73.182 flat angles C4'-P-C4' energy: -76.614 flat angles P-C4'-P energy: -51.603 tors. eta vs tors. theta energy: -101.360 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1332.176292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.176292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.776292 (E_RNA) where: Base-Base interactions energy: -809.619 where: short stacking energy: -325.258 Base-Backbone interact. energy: 3.826 local terms energy: -349.983498 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -77.401 flat angles C4'-P-C4' energy: -75.576 flat angles P-C4'-P energy: -51.580 tors. eta vs tors. theta energy: -95.025 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1256.332431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.332431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.732431 (E_RNA) where: Base-Base interactions energy: -803.999 where: short stacking energy: -316.789 Base-Backbone interact. energy: 0.500 local terms energy: -341.233385 where: bonds (distance) C4'-P energy: -54.431 bonds (distance) P-C4' energy: -56.498 flat angles C4'-P-C4' energy: -77.324 flat angles P-C4'-P energy: -52.307 tors. eta vs tors. theta energy: -100.674 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1258.198738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.198738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.798738 (E_RNA) where: Base-Base interactions energy: -757.352 where: short stacking energy: -329.769 Base-Backbone interact. energy: 1.517 local terms energy: -325.963565 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -56.314 flat angles C4'-P-C4' energy: -75.695 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -95.202 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1183.191887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.191887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.391887 (E_RNA) where: Base-Base interactions energy: -686.030 where: short stacking energy: -286.095 Base-Backbone interact. energy: 0.094 local terms energy: -324.455266 where: bonds (distance) C4'-P energy: -72.070 bonds (distance) P-C4' energy: -64.249 flat angles C4'-P-C4' energy: -63.029 flat angles P-C4'-P energy: -49.516 tors. eta vs tors. theta energy: -75.593 Dist. restrs. and SS energy: -172.800 (S_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: 216 Temperature: 1.150000 Total energy: -1148.379073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.379073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.379073 (E_RNA) where: Base-Base interactions energy: -663.709 where: short stacking energy: -290.678 Base-Backbone interact. energy: 1.899 local terms energy: -306.568873 where: bonds (distance) C4'-P energy: -55.257 bonds (distance) P-C4' energy: -55.374 flat angles C4'-P-C4' energy: -75.903 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -79.880 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1073.908289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.908289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.108289 (E_RNA) where: Base-Base interactions energy: -595.403 where: short stacking energy: -270.106 Base-Backbone interact. energy: 1.168 local terms energy: -306.872918 where: bonds (distance) C4'-P energy: -54.809 bonds (distance) P-C4' energy: -60.494 flat angles C4'-P-C4' energy: -70.013 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -82.595 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -965.379068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.379068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.579068 (E_RNA) where: Base-Base interactions energy: -536.348 where: short stacking energy: -231.894 Base-Backbone interact. energy: -0.477 local terms energy: -264.754069 where: bonds (distance) C4'-P energy: -58.009 bonds (distance) P-C4' energy: -51.567 flat angles C4'-P-C4' energy: -60.298 flat angles P-C4'-P energy: -41.748 tors. eta vs tors. theta energy: -53.132 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -915.609328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.609328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.009328 (E_RNA) where: Base-Base interactions energy: -543.218 where: short stacking energy: -227.218 Base-Backbone interact. energy: -1.185 local terms energy: -259.605606 where: bonds (distance) C4'-P energy: -53.115 bonds (distance) P-C4' energy: -67.320 flat angles C4'-P-C4' energy: -62.695 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -53.777 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -823.892871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.892871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.092871 (E_RNA) where: Base-Base interactions energy: -468.686 where: short stacking energy: -207.364 Base-Backbone interact. energy: -2.340 local terms energy: -216.066965 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -65.102 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -43.844 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1364.479280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.479280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.279280 (E_RNA) where: Base-Base interactions energy: -843.871 where: short stacking energy: -337.741 Base-Backbone interact. energy: -2.495 local terms energy: -375.912675 where: bonds (distance) C4'-P energy: -76.075 bonds (distance) P-C4' energy: -72.705 flat angles C4'-P-C4' energy: -76.627 flat angles P-C4'-P energy: -51.101 tors. eta vs tors. theta energy: -99.405 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1342.863155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.863155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.463155 (E_RNA) where: Base-Base interactions energy: -821.594 where: short stacking energy: -339.456 Base-Backbone interact. energy: -1.209 local terms energy: -352.659657 where: bonds (distance) C4'-P energy: -72.926 bonds (distance) P-C4' energy: -72.432 flat angles C4'-P-C4' energy: -61.369 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -101.696 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1254.731434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.731434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.131434 (E_RNA) where: Base-Base interactions energy: -773.340 where: short stacking energy: -319.803 Base-Backbone interact. energy: 2.233 local terms energy: -372.023912 where: bonds (distance) C4'-P energy: -67.694 bonds (distance) P-C4' energy: -77.245 flat angles C4'-P-C4' energy: -79.155 flat angles P-C4'-P energy: -50.724 tors. eta vs tors. theta energy: -97.206 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1246.354490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.354490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.554490 (E_RNA) where: Base-Base interactions energy: -742.605 where: short stacking energy: -314.634 Base-Backbone interact. energy: 0.153 local terms energy: -331.102643 where: bonds (distance) C4'-P energy: -61.593 bonds (distance) P-C4' energy: -59.169 flat angles C4'-P-C4' energy: -65.927 flat angles P-C4'-P energy: -49.274 tors. eta vs tors. theta energy: -95.139 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1158.887915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.887915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.287915 (E_RNA) where: Base-Base interactions energy: -679.863 where: short stacking energy: -260.066 Base-Backbone interact. energy: -2.397 local terms energy: -302.027539 where: bonds (distance) C4'-P energy: -57.307 bonds (distance) P-C4' energy: -69.559 flat angles C4'-P-C4' energy: -58.644 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -72.507 Dist. restrs. and SS energy: -174.600 (S_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: 217 Temperature: 1.150000 Total energy: -1126.861513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.861513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.461513 (E_RNA) where: Base-Base interactions energy: -636.336 where: short stacking energy: -258.178 Base-Backbone interact. energy: -0.503 local terms energy: -313.622103 where: bonds (distance) C4'-P energy: -60.617 bonds (distance) P-C4' energy: -74.228 flat angles C4'-P-C4' energy: -70.357 flat angles P-C4'-P energy: -43.404 tors. eta vs tors. theta energy: -65.016 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1114.004092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.004092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.204092 (E_RNA) where: Base-Base interactions energy: -628.841 where: short stacking energy: -289.835 Base-Backbone interact. energy: -0.894 local terms energy: -311.468357 where: bonds (distance) C4'-P energy: -55.069 bonds (distance) P-C4' energy: -66.278 flat angles C4'-P-C4' energy: -68.928 flat angles P-C4'-P energy: -44.844 tors. eta vs tors. theta energy: -76.350 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1006.485696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.485696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.885696 (E_RNA) where: Base-Base interactions energy: -565.496 where: short stacking energy: -233.862 Base-Backbone interact. energy: -1.154 local terms energy: -265.235466 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -61.073 flat angles C4'-P-C4' energy: -61.169 flat angles P-C4'-P energy: -41.987 tors. eta vs tors. theta energy: -54.839 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -960.038571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.038571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.838571 (E_RNA) where: Base-Base interactions energy: -556.159 where: short stacking energy: -226.813 Base-Backbone interact. energy: -2.033 local terms energy: -268.646099 where: bonds (distance) C4'-P energy: -58.446 bonds (distance) P-C4' energy: -62.228 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -39.317 tors. eta vs tors. theta energy: -56.566 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -811.990418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.990418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.790418 (E_RNA) where: Base-Base interactions energy: -432.684 where: short stacking energy: -181.393 Base-Backbone interact. energy: 3.666 local terms energy: -240.772621 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -41.504 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1357.342060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.342060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.142060 (E_RNA) where: Base-Base interactions energy: -809.817 where: short stacking energy: -337.724 Base-Backbone interact. energy: -3.502 local terms energy: -365.822886 where: bonds (distance) C4'-P energy: -64.605 bonds (distance) P-C4' energy: -73.480 flat angles C4'-P-C4' energy: -72.479 flat angles P-C4'-P energy: -50.369 tors. eta vs tors. theta energy: -104.890 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1353.105188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.105188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.105188 (E_RNA) where: Base-Base interactions energy: -845.309 where: short stacking energy: -338.158 Base-Backbone interact. energy: -1.236 local terms energy: -362.560372 where: bonds (distance) C4'-P energy: -66.343 bonds (distance) P-C4' energy: -75.775 flat angles C4'-P-C4' energy: -67.420 flat angles P-C4'-P energy: -56.425 tors. eta vs tors. theta energy: -96.598 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1254.560706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.560706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.360706 (E_RNA) where: Base-Base interactions energy: -794.998 where: short stacking energy: -338.850 Base-Backbone interact. energy: 0.523 local terms energy: -344.885816 where: bonds (distance) C4'-P energy: -64.061 bonds (distance) P-C4' energy: -60.206 flat angles C4'-P-C4' energy: -70.076 flat angles P-C4'-P energy: -49.743 tors. eta vs tors. theta energy: -100.800 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1255.914772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.914772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.514772 (E_RNA) where: Base-Base interactions energy: -728.325 where: short stacking energy: -318.375 Base-Backbone interact. energy: -1.162 local terms energy: -350.027632 where: bonds (distance) C4'-P energy: -58.582 bonds (distance) P-C4' energy: -69.599 flat angles C4'-P-C4' energy: -82.112 flat angles P-C4'-P energy: -45.079 tors. eta vs tors. theta energy: -94.655 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1194.335003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.335003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.935003 (E_RNA) where: Base-Base interactions energy: -708.456 where: short stacking energy: -287.894 Base-Backbone interact. energy: 1.836 local terms energy: -311.315461 where: bonds (distance) C4'-P energy: -64.263 bonds (distance) P-C4' energy: -58.055 flat angles C4'-P-C4' energy: -71.896 flat angles P-C4'-P energy: -46.989 tors. eta vs tors. theta energy: -70.113 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1137.761726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.761726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.361726 (E_RNA) where: Base-Base interactions energy: -644.595 where: short stacking energy: -268.732 Base-Backbone interact. energy: -2.107 local terms energy: -314.659654 where: bonds (distance) C4'-P energy: -65.279 bonds (distance) P-C4' energy: -66.384 flat angles C4'-P-C4' energy: -74.551 flat angles P-C4'-P energy: -42.691 tors. eta vs tors. theta energy: -65.754 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1097.014822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.014822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.614822 (E_RNA) where: Base-Base interactions energy: -608.250 where: short stacking energy: -269.477 Base-Backbone interact. energy: 0.272 local terms energy: -312.637548 where: bonds (distance) C4'-P energy: -61.434 bonds (distance) P-C4' energy: -58.885 flat angles C4'-P-C4' energy: -76.586 flat angles P-C4'-P energy: -42.265 tors. eta vs tors. theta energy: -73.467 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -986.638981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.638981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.838981 (E_RNA) where: Base-Base interactions energy: -545.847 where: short stacking energy: -227.929 Base-Backbone interact. energy: -2.873 local terms energy: -265.118880 where: bonds (distance) C4'-P energy: -57.112 bonds (distance) P-C4' energy: -62.582 flat angles C4'-P-C4' energy: -66.474 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -993.845323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.845323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.645323 (E_RNA) where: Base-Base interactions energy: -588.364 where: short stacking energy: -254.162 Base-Backbone interact. energy: 0.693 local terms energy: -272.974301 where: bonds (distance) C4'-P energy: -49.679 bonds (distance) P-C4' energy: -66.294 flat angles C4'-P-C4' energy: -56.277 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -64.894 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -810.186788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.186788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.586788 (E_RNA) where: Base-Base interactions energy: -460.657 where: short stacking energy: -164.707 Base-Backbone interact. energy: -1.123 local terms energy: -209.806592 where: bonds (distance) C4'-P energy: -58.856 bonds (distance) P-C4' energy: -56.942 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -23.412 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1366.211623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.211623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.811623 (E_RNA) where: Base-Base interactions energy: -830.782 where: short stacking energy: -358.436 Base-Backbone interact. energy: 3.670 local terms energy: -362.699576 where: bonds (distance) C4'-P energy: -66.436 bonds (distance) P-C4' energy: -73.028 flat angles C4'-P-C4' energy: -74.320 flat angles P-C4'-P energy: -48.442 tors. eta vs tors. theta energy: -100.474 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1351.450567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.450567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.250567 (E_RNA) where: Base-Base interactions energy: -858.171 where: short stacking energy: -349.034 Base-Backbone interact. energy: 1.401 local terms energy: -352.480332 where: bonds (distance) C4'-P energy: -58.458 bonds (distance) P-C4' energy: -61.302 flat angles C4'-P-C4' energy: -85.508 flat angles P-C4'-P energy: -49.310 tors. eta vs tors. theta energy: -97.901 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1255.496337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.496337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.096337 (E_RNA) where: Base-Base interactions energy: -799.619 where: short stacking energy: -334.654 Base-Backbone interact. energy: 0.548 local terms energy: -343.025144 where: bonds (distance) C4'-P energy: -58.763 bonds (distance) P-C4' energy: -59.092 flat angles C4'-P-C4' energy: -71.710 flat angles P-C4'-P energy: -51.242 tors. eta vs tors. theta energy: -102.218 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1234.590503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.590503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.190503 (E_RNA) where: Base-Base interactions energy: -717.065 where: short stacking energy: -314.221 Base-Backbone interact. energy: -0.698 local terms energy: -340.427813 where: bonds (distance) C4'-P energy: -63.171 bonds (distance) P-C4' energy: -65.318 flat angles C4'-P-C4' energy: -71.065 flat angles P-C4'-P energy: -45.573 tors. eta vs tors. theta energy: -95.300 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1200.102142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.102142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.702142 (E_RNA) where: Base-Base interactions energy: -692.480 where: short stacking energy: -294.285 Base-Backbone interact. energy: -1.364 local terms energy: -329.857988 where: bonds (distance) C4'-P energy: -58.807 bonds (distance) P-C4' energy: -74.508 flat angles C4'-P-C4' energy: -63.339 flat angles P-C4'-P energy: -46.548 tors. eta vs tors. theta energy: -86.656 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1136.514536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.514536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.314536 (E_RNA) where: Base-Base interactions energy: -649.781 where: short stacking energy: -250.856 Base-Backbone interact. energy: -0.806 local terms energy: -307.728308 where: bonds (distance) C4'-P energy: -66.330 bonds (distance) P-C4' energy: -62.727 flat angles C4'-P-C4' energy: -62.868 flat angles P-C4'-P energy: -43.895 tors. eta vs tors. theta energy: -71.909 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1070.412403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.412403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.012403 (E_RNA) where: Base-Base interactions energy: -580.197 where: short stacking energy: -245.080 Base-Backbone interact. energy: 0.019 local terms energy: -313.834643 where: bonds (distance) C4'-P energy: -60.482 bonds (distance) P-C4' energy: -69.370 flat angles C4'-P-C4' energy: -70.143 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -71.769 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1001.932581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.932581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.932581 (E_RNA) where: Base-Base interactions energy: -577.309 where: short stacking energy: -226.935 Base-Backbone interact. energy: -0.898 local terms energy: -243.725605 where: bonds (distance) C4'-P energy: -53.614 bonds (distance) P-C4' energy: -57.670 flat angles C4'-P-C4' energy: -68.406 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -983.944632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.944632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.344632 (E_RNA) where: Base-Base interactions energy: -576.787 where: short stacking energy: -240.635 Base-Backbone interact. energy: 0.378 local terms energy: -268.935748 where: bonds (distance) C4'-P energy: -63.116 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -54.457 flat angles P-C4'-P energy: -45.646 tors. eta vs tors. theta energy: -55.743 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -812.795735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.795735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.195735 (E_RNA) where: Base-Base interactions energy: -451.882 where: short stacking energy: -191.000 Base-Backbone interact. energy: -0.655 local terms energy: -221.658805 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -63.953 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1375.812533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.812533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.612533 (E_RNA) where: Base-Base interactions energy: -869.765 where: short stacking energy: -346.684 Base-Backbone interact. energy: -0.920 local terms energy: -362.927330 where: bonds (distance) C4'-P energy: -73.523 bonds (distance) P-C4' energy: -61.930 flat angles C4'-P-C4' energy: -70.048 flat angles P-C4'-P energy: -60.261 tors. eta vs tors. theta energy: -97.165 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1349.135956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.135956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.935956 (E_RNA) where: Base-Base interactions energy: -817.386 where: short stacking energy: -321.733 Base-Backbone interact. energy: 2.403 local terms energy: -355.952937 where: bonds (distance) C4'-P energy: -74.057 bonds (distance) P-C4' energy: -61.078 flat angles C4'-P-C4' energy: -69.328 flat angles P-C4'-P energy: -54.099 tors. eta vs tors. theta energy: -97.390 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1258.226538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.226538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.026538 (E_RNA) where: Base-Base interactions energy: -790.363 where: short stacking energy: -317.720 Base-Backbone interact. energy: 0.515 local terms energy: -353.179372 where: bonds (distance) C4'-P energy: -65.254 bonds (distance) P-C4' energy: -68.965 flat angles C4'-P-C4' energy: -79.898 flat angles P-C4'-P energy: -47.849 tors. eta vs tors. theta energy: -91.214 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1253.427548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.427548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.827548 (E_RNA) where: Base-Base interactions energy: -724.188 where: short stacking energy: -307.568 Base-Backbone interact. energy: -2.439 local terms energy: -352.201137 where: bonds (distance) C4'-P energy: -66.436 bonds (distance) P-C4' energy: -61.350 flat angles C4'-P-C4' energy: -76.138 flat angles P-C4'-P energy: -55.630 tors. eta vs tors. theta energy: -92.648 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1212.422713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.422713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.222713 (E_RNA) where: Base-Base interactions energy: -701.517 where: short stacking energy: -300.856 Base-Backbone interact. energy: -1.141 local terms energy: -331.564683 where: bonds (distance) C4'-P energy: -68.043 bonds (distance) P-C4' energy: -70.277 flat angles C4'-P-C4' energy: -74.490 flat angles P-C4'-P energy: -52.812 tors. eta vs tors. theta energy: -65.944 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1148.156253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.156253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.156253 (E_RNA) where: Base-Base interactions energy: -682.009 where: short stacking energy: -272.837 Base-Backbone interact. energy: -0.192 local terms energy: -294.954834 where: bonds (distance) C4'-P energy: -54.529 bonds (distance) P-C4' energy: -64.959 flat angles C4'-P-C4' energy: -71.121 flat angles P-C4'-P energy: -43.013 tors. eta vs tors. theta energy: -61.333 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1090.632307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.632307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.232307 (E_RNA) where: Base-Base interactions energy: -612.954 where: short stacking energy: -257.392 Base-Backbone interact. energy: -0.927 local terms energy: -300.351617 where: bonds (distance) C4'-P energy: -65.422 bonds (distance) P-C4' energy: -65.873 flat angles C4'-P-C4' energy: -66.782 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -77.881 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1021.779920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.779920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.179920 (E_RNA) where: Base-Base interactions energy: -569.338 where: short stacking energy: -231.899 Base-Backbone interact. energy: -1.399 local terms energy: -276.443175 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -58.638 flat angles C4'-P-C4' energy: -63.251 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -62.650 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1004.756766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.756766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.556766 (E_RNA) where: Base-Base interactions energy: -589.440 where: short stacking energy: -251.695 Base-Backbone interact. energy: -1.135 local terms energy: -289.981397 where: bonds (distance) C4'-P energy: -65.764 bonds (distance) P-C4' energy: -59.998 flat angles C4'-P-C4' energy: -75.981 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -58.937 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -844.353104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.353104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.553104 (E_RNA) where: Base-Base interactions energy: -467.747 where: short stacking energy: -189.217 Base-Backbone interact. energy: -2.034 local terms energy: -237.772471 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -55.605 flat angles C4'-P-C4' energy: -59.759 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1391.233352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.233352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.833352 (E_RNA) where: Base-Base interactions energy: -864.706 where: short stacking energy: -345.938 Base-Backbone interact. energy: -2.331 local terms energy: -383.796283 where: bonds (distance) C4'-P energy: -65.457 bonds (distance) P-C4' energy: -70.787 flat angles C4'-P-C4' energy: -79.109 flat angles P-C4'-P energy: -65.504 tors. eta vs tors. theta energy: -102.939 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1341.497271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.497271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.297271 (E_RNA) where: Base-Base interactions energy: -807.357 where: short stacking energy: -314.606 Base-Backbone interact. energy: -1.891 local terms energy: -354.048771 where: bonds (distance) C4'-P energy: -69.169 bonds (distance) P-C4' energy: -65.102 flat angles C4'-P-C4' energy: -85.504 flat angles P-C4'-P energy: -51.281 tors. eta vs tors. theta energy: -82.994 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1288.312433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.312433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.112433 (E_RNA) where: Base-Base interactions energy: -825.955 where: short stacking energy: -371.505 Base-Backbone interact. energy: 2.671 local terms energy: -349.828435 where: bonds (distance) C4'-P energy: -59.780 bonds (distance) P-C4' energy: -60.837 flat angles C4'-P-C4' energy: -78.978 flat angles P-C4'-P energy: -51.515 tors. eta vs tors. theta energy: -98.719 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1244.022639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.022639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.422639 (E_RNA) where: Base-Base interactions energy: -736.662 where: short stacking energy: -294.907 Base-Backbone interact. energy: 2.199 local terms energy: -334.960430 where: bonds (distance) C4'-P energy: -55.309 bonds (distance) P-C4' energy: -73.169 flat angles C4'-P-C4' energy: -70.130 flat angles P-C4'-P energy: -48.715 tors. eta vs tors. theta energy: -87.638 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1205.470395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.470395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.470395 (E_RNA) where: Base-Base interactions energy: -698.908 where: short stacking energy: -294.442 Base-Backbone interact. energy: -0.597 local terms energy: -325.965582 where: bonds (distance) C4'-P energy: -62.909 bonds (distance) P-C4' energy: -59.318 flat angles C4'-P-C4' energy: -71.799 flat angles P-C4'-P energy: -47.340 tors. eta vs tors. theta energy: -84.600 Dist. restrs. and SS energy: -180.000 (S_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: 1.150000 Total energy: -1193.303073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.303073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.303073 (E_RNA) where: Base-Base interactions energy: -711.284 where: short stacking energy: -293.491 Base-Backbone interact. energy: 3.894 local terms energy: -305.913351 where: bonds (distance) C4'-P energy: -58.663 bonds (distance) P-C4' energy: -52.911 flat angles C4'-P-C4' energy: -70.642 flat angles P-C4'-P energy: -45.334 tors. eta vs tors. theta energy: -78.363 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1056.046958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.046958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.846958 (E_RNA) where: Base-Base interactions energy: -573.454 where: short stacking energy: -254.714 Base-Backbone interact. energy: -1.876 local terms energy: -302.516512 where: bonds (distance) C4'-P energy: -57.767 bonds (distance) P-C4' energy: -72.893 flat angles C4'-P-C4' energy: -59.048 flat angles P-C4'-P energy: -47.210 tors. eta vs tors. theta energy: -65.599 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1055.014687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.014687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.814687 (E_RNA) where: Base-Base interactions energy: -623.795 where: short stacking energy: -248.595 Base-Backbone interact. energy: -1.727 local terms energy: -287.292123 where: bonds (distance) C4'-P energy: -59.685 bonds (distance) P-C4' energy: -62.302 flat angles C4'-P-C4' energy: -64.883 flat angles P-C4'-P energy: -45.202 tors. eta vs tors. theta energy: -55.220 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -967.176188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.176188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.376188 (E_RNA) where: Base-Base interactions energy: -529.680 where: short stacking energy: -234.041 Base-Backbone interact. energy: 2.545 local terms energy: -267.241268 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -56.508 flat angles C4'-P-C4' energy: -75.120 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -61.807 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -840.268490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.268490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.868490 (E_RNA) where: Base-Base interactions energy: -471.613 where: short stacking energy: -209.449 Base-Backbone interact. energy: 0.754 local terms energy: -229.010047 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1382.435129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.435129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.835129 (E_RNA) where: Base-Base interactions energy: -863.259 where: short stacking energy: -337.034 Base-Backbone interact. energy: 0.996 local terms energy: -381.572016 where: bonds (distance) C4'-P energy: -75.635 bonds (distance) P-C4' energy: -64.485 flat angles C4'-P-C4' energy: -77.398 flat angles P-C4'-P energy: -59.699 tors. eta vs tors. theta energy: -104.355 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1332.522775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.522775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.322775 (E_RNA) where: Base-Base interactions energy: -798.688 where: short stacking energy: -310.678 Base-Backbone interact. energy: -1.449 local terms energy: -354.185775 where: bonds (distance) C4'-P energy: -62.317 bonds (distance) P-C4' energy: -66.548 flat angles C4'-P-C4' energy: -81.848 flat angles P-C4'-P energy: -48.152 tors. eta vs tors. theta energy: -95.320 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1292.331786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.331786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.331786 (E_RNA) where: Base-Base interactions energy: -825.723 where: short stacking energy: -360.838 Base-Backbone interact. energy: 1.464 local terms energy: -360.072737 where: bonds (distance) C4'-P energy: -64.491 bonds (distance) P-C4' energy: -60.065 flat angles C4'-P-C4' energy: -82.873 flat angles P-C4'-P energy: -54.060 tors. eta vs tors. theta energy: -98.584 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1268.794565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.794565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.594565 (E_RNA) where: Base-Base interactions energy: -743.823 where: short stacking energy: -313.076 Base-Backbone interact. energy: 2.250 local terms energy: -349.022454 where: bonds (distance) C4'-P energy: -67.150 bonds (distance) P-C4' energy: -61.909 flat angles C4'-P-C4' energy: -74.867 flat angles P-C4'-P energy: -44.604 tors. eta vs tors. theta energy: -100.493 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1180.397169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.397169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.397169 (E_RNA) where: Base-Base interactions energy: -682.643 where: short stacking energy: -287.232 Base-Backbone interact. energy: 0.142 local terms energy: -317.896654 where: bonds (distance) C4'-P energy: -61.564 bonds (distance) P-C4' energy: -61.258 flat angles C4'-P-C4' energy: -70.048 flat angles P-C4'-P energy: -41.341 tors. eta vs tors. theta energy: -83.687 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1155.475352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.475352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.075352 (E_RNA) where: Base-Base interactions energy: -682.190 where: short stacking energy: -282.856 Base-Backbone interact. energy: 3.063 local terms energy: -299.948892 where: bonds (distance) C4'-P energy: -57.487 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -67.292 flat angles P-C4'-P energy: -47.011 tors. eta vs tors. theta energy: -76.449 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1089.384910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.384910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.984910 (E_RNA) where: Base-Base interactions energy: -617.942 where: short stacking energy: -265.987 Base-Backbone interact. energy: -1.937 local terms energy: -293.105384 where: bonds (distance) C4'-P energy: -62.201 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -69.723 flat angles P-C4'-P energy: -45.368 tors. eta vs tors. theta energy: -72.060 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1062.430895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.430895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.230895 (E_RNA) where: Base-Base interactions energy: -632.302 where: short stacking energy: -267.355 Base-Backbone interact. energy: -2.455 local terms energy: -285.473523 where: bonds (distance) C4'-P energy: -56.488 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -68.788 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -70.247 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1003.858172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.858172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.858172 (E_RNA) where: Base-Base interactions energy: -584.308 where: short stacking energy: -232.407 Base-Backbone interact. energy: -0.870 local terms energy: -238.680542 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -56.110 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -818.639161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.639161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.239161 (E_RNA) where: Base-Base interactions energy: -455.424 where: short stacking energy: -196.001 Base-Backbone interact. energy: -2.670 local terms energy: -220.144520 where: bonds (distance) C4'-P energy: -55.102 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -39.762 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1361.995304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.995304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.995304 (E_RNA) where: Base-Base interactions energy: -848.162 where: short stacking energy: -334.349 Base-Backbone interact. energy: -2.729 local terms energy: -367.104750 where: bonds (distance) C4'-P energy: -76.873 bonds (distance) P-C4' energy: -69.007 flat angles C4'-P-C4' energy: -76.879 flat angles P-C4'-P energy: -47.743 tors. eta vs tors. theta energy: -96.602 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1327.786050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.786050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.186050 (E_RNA) where: Base-Base interactions energy: -788.172 where: short stacking energy: -313.617 Base-Backbone interact. energy: -2.527 local terms energy: -362.487710 where: bonds (distance) C4'-P energy: -60.671 bonds (distance) P-C4' energy: -71.211 flat angles C4'-P-C4' energy: -76.663 flat angles P-C4'-P energy: -54.915 tors. eta vs tors. theta energy: -99.027 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1266.460869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.460869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.660869 (E_RNA) where: Base-Base interactions energy: -792.236 where: short stacking energy: -331.183 Base-Backbone interact. energy: 1.270 local terms energy: -365.694764 where: bonds (distance) C4'-P energy: -61.199 bonds (distance) P-C4' energy: -75.117 flat angles C4'-P-C4' energy: -77.361 flat angles P-C4'-P energy: -51.534 tors. eta vs tors. theta energy: -100.484 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1267.408224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.408224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.208224 (E_RNA) where: Base-Base interactions energy: -735.762 where: short stacking energy: -309.512 Base-Backbone interact. energy: 2.592 local terms energy: -356.037905 where: bonds (distance) C4'-P energy: -69.571 bonds (distance) P-C4' energy: -69.076 flat angles C4'-P-C4' energy: -74.900 flat angles P-C4'-P energy: -46.330 tors. eta vs tors. theta energy: -96.161 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1186.549740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.549740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.349740 (E_RNA) where: Base-Base interactions energy: -715.174 where: short stacking energy: -275.545 Base-Backbone interact. energy: 0.273 local terms energy: -293.448434 where: bonds (distance) C4'-P energy: -50.517 bonds (distance) P-C4' energy: -75.410 flat angles C4'-P-C4' energy: -67.675 flat angles P-C4'-P energy: -40.321 tors. eta vs tors. theta energy: -59.526 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1149.194267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.194267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.794267 (E_RNA) where: Base-Base interactions energy: -671.072 where: short stacking energy: -281.100 Base-Backbone interact. energy: -1.544 local terms energy: -300.178506 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -58.479 flat angles C4'-P-C4' energy: -65.180 flat angles P-C4'-P energy: -51.031 tors. eta vs tors. theta energy: -77.154 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1067.892489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.892489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.692489 (E_RNA) where: Base-Base interactions energy: -596.555 where: short stacking energy: -252.543 Base-Backbone interact. energy: 0.694 local terms energy: -293.831137 where: bonds (distance) C4'-P energy: -61.269 bonds (distance) P-C4' energy: -61.287 flat angles C4'-P-C4' energy: -55.352 flat angles P-C4'-P energy: -46.607 tors. eta vs tors. theta energy: -69.316 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1034.086564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.086564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.486564 (E_RNA) where: Base-Base interactions energy: -628.816 where: short stacking energy: -241.685 Base-Backbone interact. energy: -2.039 local terms energy: -264.631623 where: bonds (distance) C4'-P energy: -66.752 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -60.349 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -53.838 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1007.032432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.032432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.032432 (E_RNA) where: Base-Base interactions energy: -580.926 where: short stacking energy: -235.309 Base-Backbone interact. energy: -1.078 local terms energy: -245.029033 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -53.528 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -837.184990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.184990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.984990 (E_RNA) where: Base-Base interactions energy: -466.583 where: short stacking energy: -197.189 Base-Backbone interact. energy: -1.699 local terms energy: -235.702743 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -68.221 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1388.130251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.130251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.930251 (E_RNA) where: Base-Base interactions energy: -884.734 where: short stacking energy: -337.128 Base-Backbone interact. energy: -1.280 local terms energy: -359.917022 where: bonds (distance) C4'-P energy: -60.308 bonds (distance) P-C4' energy: -71.660 flat angles C4'-P-C4' energy: -76.903 flat angles P-C4'-P energy: -59.069 tors. eta vs tors. theta energy: -91.976 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1328.862095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.862095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.862095 (E_RNA) where: Base-Base interactions energy: -799.979 where: short stacking energy: -330.687 Base-Backbone interact. energy: -0.546 local terms energy: -357.337191 where: bonds (distance) C4'-P energy: -68.378 bonds (distance) P-C4' energy: -72.464 flat angles C4'-P-C4' energy: -75.497 flat angles P-C4'-P energy: -49.347 tors. eta vs tors. theta energy: -91.652 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1306.275495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.275495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.475495 (E_RNA) where: Base-Base interactions energy: -778.077 where: short stacking energy: -331.064 Base-Backbone interact. energy: -1.461 local terms energy: -353.937837 where: bonds (distance) C4'-P energy: -69.835 bonds (distance) P-C4' energy: -67.006 flat angles C4'-P-C4' energy: -70.092 flat angles P-C4'-P energy: -51.916 tors. eta vs tors. theta energy: -95.089 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1234.008768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.008768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.808768 (E_RNA) where: Base-Base interactions energy: -775.843 where: short stacking energy: -313.585 Base-Backbone interact. energy: 2.558 local terms energy: -345.524150 where: bonds (distance) C4'-P energy: -62.418 bonds (distance) P-C4' energy: -59.189 flat angles C4'-P-C4' energy: -74.598 flat angles P-C4'-P energy: -51.109 tors. eta vs tors. theta energy: -98.211 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1223.733536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.733536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.933536 (E_RNA) where: Base-Base interactions energy: -720.823 where: short stacking energy: -297.013 Base-Backbone interact. energy: -1.159 local terms energy: -328.951878 where: bonds (distance) C4'-P energy: -62.606 bonds (distance) P-C4' energy: -57.101 flat angles C4'-P-C4' energy: -71.731 flat angles P-C4'-P energy: -48.170 tors. eta vs tors. theta energy: -89.343 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1146.959316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.959316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.159316 (E_RNA) where: Base-Base interactions energy: -686.761 where: short stacking energy: -261.130 Base-Backbone interact. energy: -1.716 local terms energy: -285.682811 where: bonds (distance) C4'-P energy: -64.371 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -61.553 flat angles P-C4'-P energy: -46.164 tors. eta vs tors. theta energy: -63.269 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1082.109328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.109328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.109328 (E_RNA) where: Base-Base interactions energy: -636.272 where: short stacking energy: -260.065 Base-Backbone interact. energy: -1.836 local terms energy: -300.002156 where: bonds (distance) C4'-P energy: -56.580 bonds (distance) P-C4' energy: -60.837 flat angles C4'-P-C4' energy: -63.446 flat angles P-C4'-P energy: -45.580 tors. eta vs tors. theta energy: -73.559 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1044.340132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.340132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.340132 (E_RNA) where: Base-Base interactions energy: -585.436 where: short stacking energy: -239.104 Base-Backbone interact. energy: -2.392 local terms energy: -285.512379 where: bonds (distance) C4'-P energy: -56.213 bonds (distance) P-C4' energy: -55.100 flat angles C4'-P-C4' energy: -67.992 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -68.029 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -957.868935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.868935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.068935 (E_RNA) where: Base-Base interactions energy: -527.788 where: short stacking energy: -201.481 Base-Backbone interact. energy: 0.294 local terms energy: -257.575179 where: bonds (distance) C4'-P energy: -55.363 bonds (distance) P-C4' energy: -59.359 flat angles C4'-P-C4' energy: -64.806 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -54.118 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -801.218125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.218125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.218125 (E_RNA) where: Base-Base interactions energy: -433.173 where: short stacking energy: -197.309 Base-Backbone interact. energy: 1.053 local terms energy: -234.098024 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -61.634 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -46.016 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1376.552338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.552338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.352338 (E_RNA) where: Base-Base interactions energy: -865.554 where: short stacking energy: -349.256 Base-Backbone interact. energy: 0.156 local terms energy: -368.954856 where: bonds (distance) C4'-P energy: -70.957 bonds (distance) P-C4' energy: -66.200 flat angles C4'-P-C4' energy: -82.680 flat angles P-C4'-P energy: -51.973 tors. eta vs tors. theta energy: -97.145 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1341.038304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.038304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.638304 (E_RNA) where: Base-Base interactions energy: -810.131 where: short stacking energy: -334.424 Base-Backbone interact. energy: -0.589 local terms energy: -353.917595 where: bonds (distance) C4'-P energy: -67.994 bonds (distance) P-C4' energy: -65.259 flat angles C4'-P-C4' energy: -70.477 flat angles P-C4'-P energy: -51.955 tors. eta vs tors. theta energy: -98.232 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1292.557288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.557288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.957288 (E_RNA) where: Base-Base interactions energy: -782.661 where: short stacking energy: -333.449 Base-Backbone interact. energy: 0.523 local terms energy: -335.819172 where: bonds (distance) C4'-P energy: -61.641 bonds (distance) P-C4' energy: -66.299 flat angles C4'-P-C4' energy: -64.387 flat angles P-C4'-P energy: -50.974 tors. eta vs tors. theta energy: -92.517 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1245.013694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.013694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.613694 (E_RNA) where: Base-Base interactions energy: -736.649 where: short stacking energy: -306.982 Base-Backbone interact. energy: -0.373 local terms energy: -331.591897 where: bonds (distance) C4'-P energy: -63.518 bonds (distance) P-C4' energy: -70.324 flat angles C4'-P-C4' energy: -65.885 flat angles P-C4'-P energy: -46.200 tors. eta vs tors. theta energy: -85.665 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1188.103887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.103887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.503887 (E_RNA) where: Base-Base interactions energy: -753.138 where: short stacking energy: -308.897 Base-Backbone interact. energy: -0.302 local terms energy: -323.063842 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -65.632 flat angles C4'-P-C4' energy: -71.797 flat angles P-C4'-P energy: -44.857 tors. eta vs tors. theta energy: -91.794 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1109.457509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.457509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.257509 (E_RNA) where: Base-Base interactions energy: -697.075 where: short stacking energy: -293.905 Base-Backbone interact. energy: -1.461 local terms energy: -268.721969 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -56.045 flat angles C4'-P-C4' energy: -60.263 flat angles P-C4'-P energy: -42.612 tors. eta vs tors. theta energy: -65.537 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1144.459735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.459735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.859735 (E_RNA) where: Base-Base interactions energy: -683.522 where: short stacking energy: -265.369 Base-Backbone interact. energy: 3.877 local terms energy: -290.214910 where: bonds (distance) C4'-P energy: -56.930 bonds (distance) P-C4' energy: -62.842 flat angles C4'-P-C4' energy: -60.924 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -68.628 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1024.312681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.312681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.912681 (E_RNA) where: Base-Base interactions energy: -564.835 where: short stacking energy: -232.132 Base-Backbone interact. energy: 1.504 local terms energy: -284.581171 where: bonds (distance) C4'-P energy: -54.253 bonds (distance) P-C4' energy: -73.524 flat angles C4'-P-C4' energy: -58.668 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -59.817 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -980.097991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.097991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.697991 (E_RNA) where: Base-Base interactions energy: -547.463 where: short stacking energy: -206.381 Base-Backbone interact. energy: -1.036 local terms energy: -255.198954 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -63.664 flat angles C4'-P-C4' energy: -62.173 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -835.722995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.722995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.122995 (E_RNA) where: Base-Base interactions energy: -453.520 where: short stacking energy: -197.326 Base-Backbone interact. energy: 1.907 local terms energy: -245.510675 where: bonds (distance) C4'-P energy: -61.010 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -57.039 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1363.579248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.579248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.379248 (E_RNA) where: Base-Base interactions energy: -817.694 where: short stacking energy: -338.799 Base-Backbone interact. energy: -3.817 local terms energy: -363.867825 where: bonds (distance) C4'-P energy: -76.594 bonds (distance) P-C4' energy: -71.684 flat angles C4'-P-C4' energy: -65.329 flat angles P-C4'-P energy: -52.058 tors. eta vs tors. theta energy: -98.202 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1355.102365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.102365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.902365 (E_RNA) where: Base-Base interactions energy: -861.344 where: short stacking energy: -347.945 Base-Backbone interact. energy: -1.013 local terms energy: -350.545384 where: bonds (distance) C4'-P energy: -62.098 bonds (distance) P-C4' energy: -71.054 flat angles C4'-P-C4' energy: -75.278 flat angles P-C4'-P energy: -41.730 tors. eta vs tors. theta energy: -100.386 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1284.611019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.611019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.811019 (E_RNA) where: Base-Base interactions energy: -774.305 where: short stacking energy: -332.481 Base-Backbone interact. energy: -1.348 local terms energy: -336.158329 where: bonds (distance) C4'-P energy: -53.194 bonds (distance) P-C4' energy: -62.071 flat angles C4'-P-C4' energy: -84.670 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -94.535 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1216.167981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.167981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.767981 (E_RNA) where: Base-Base interactions energy: -717.197 where: short stacking energy: -295.188 Base-Backbone interact. energy: 0.143 local terms energy: -322.714153 where: bonds (distance) C4'-P energy: -66.449 bonds (distance) P-C4' energy: -66.217 flat angles C4'-P-C4' energy: -58.574 flat angles P-C4'-P energy: -49.034 tors. eta vs tors. theta energy: -82.439 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1146.159252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.159252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.559252 (E_RNA) where: Base-Base interactions energy: -687.055 where: short stacking energy: -288.125 Base-Backbone interact. energy: 2.088 local terms energy: -313.592892 where: bonds (distance) C4'-P energy: -63.301 bonds (distance) P-C4' energy: -73.695 flat angles C4'-P-C4' energy: -69.388 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -77.533 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1178.822493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.822493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.422493 (E_RNA) where: Base-Base interactions energy: -736.448 where: short stacking energy: -298.817 Base-Backbone interact. energy: 1.875 local terms energy: -330.849590 where: bonds (distance) C4'-P energy: -61.634 bonds (distance) P-C4' energy: -62.714 flat angles C4'-P-C4' energy: -71.341 flat angles P-C4'-P energy: -44.421 tors. eta vs tors. theta energy: -90.739 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1096.784941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.784941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.784941 (E_RNA) where: Base-Base interactions energy: -630.260 where: short stacking energy: -246.092 Base-Backbone interact. energy: -1.197 local terms energy: -294.327900 where: bonds (distance) C4'-P energy: -62.899 bonds (distance) P-C4' energy: -62.381 flat angles C4'-P-C4' energy: -65.904 flat angles P-C4'-P energy: -42.690 tors. eta vs tors. theta energy: -60.454 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1033.441393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.441393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.641393 (E_RNA) where: Base-Base interactions energy: -582.709 where: short stacking energy: -252.098 Base-Backbone interact. energy: -1.577 local terms energy: -276.354760 where: bonds (distance) C4'-P energy: -51.048 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -57.835 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -74.285 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -973.603891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.603891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.403891 (E_RNA) where: Base-Base interactions energy: -528.800 where: short stacking energy: -216.090 Base-Backbone interact. energy: -0.636 local terms energy: -265.967573 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -65.122 flat angles C4'-P-C4' energy: -63.553 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -837.148704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.148704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.948704 (E_RNA) where: Base-Base interactions energy: -443.189 where: short stacking energy: -173.253 Base-Backbone interact. energy: 1.547 local terms energy: -262.306557 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -56.115 flat angles C4'-P-C4' energy: -70.513 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1368.157766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.157766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.957766 (E_RNA) where: Base-Base interactions energy: -813.461 where: short stacking energy: -354.748 Base-Backbone interact. energy: 0.337 local terms energy: -376.833477 where: bonds (distance) C4'-P energy: -70.458 bonds (distance) P-C4' energy: -74.136 flat angles C4'-P-C4' energy: -77.240 flat angles P-C4'-P energy: -51.450 tors. eta vs tors. theta energy: -103.549 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1366.612419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.612419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.012419 (E_RNA) where: Base-Base interactions energy: -867.296 where: short stacking energy: -347.924 Base-Backbone interact. energy: 0.238 local terms energy: -360.954407 where: bonds (distance) C4'-P energy: -62.286 bonds (distance) P-C4' energy: -69.342 flat angles C4'-P-C4' energy: -71.253 flat angles P-C4'-P energy: -60.724 tors. eta vs tors. theta energy: -97.349 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1288.444495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.444495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.044495 (E_RNA) where: Base-Base interactions energy: -775.046 where: short stacking energy: -330.239 Base-Backbone interact. energy: 1.750 local terms energy: -338.748444 where: bonds (distance) C4'-P energy: -65.393 bonds (distance) P-C4' energy: -61.343 flat angles C4'-P-C4' energy: -70.579 flat angles P-C4'-P energy: -46.239 tors. eta vs tors. theta energy: -95.194 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1224.639565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.639565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.839565 (E_RNA) where: Base-Base interactions energy: -730.477 where: short stacking energy: -309.088 Base-Backbone interact. energy: -0.435 local terms energy: -320.927589 where: bonds (distance) C4'-P energy: -68.399 bonds (distance) P-C4' energy: -55.466 flat angles C4'-P-C4' energy: -62.961 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -93.033 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1172.789043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.789043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.389043 (E_RNA) where: Base-Base interactions energy: -707.408 where: short stacking energy: -297.228 Base-Backbone interact. energy: 1.211 local terms energy: -317.191715 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -61.401 flat angles C4'-P-C4' energy: -66.591 flat angles P-C4'-P energy: -54.688 tors. eta vs tors. theta energy: -85.473 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1141.711900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.711900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.911900 (E_RNA) where: Base-Base interactions energy: -666.857 where: short stacking energy: -276.600 Base-Backbone interact. energy: 1.912 local terms energy: -303.967124 where: bonds (distance) C4'-P energy: -56.496 bonds (distance) P-C4' energy: -63.682 flat angles C4'-P-C4' energy: -68.154 flat angles P-C4'-P energy: -45.702 tors. eta vs tors. theta energy: -69.933 Dist. restrs. and SS energy: -172.800 (S_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: 1.200000 Total energy: -1070.266088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.266088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.466088 (E_RNA) where: Base-Base interactions energy: -653.962 where: short stacking energy: -266.005 Base-Backbone interact. energy: -0.212 local terms energy: -306.291833 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -65.745 flat angles C4'-P-C4' energy: -69.932 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -83.021 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1034.349323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.349323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.549323 (E_RNA) where: Base-Base interactions energy: -575.989 where: short stacking energy: -246.802 Base-Backbone interact. energy: -1.402 local terms energy: -284.158509 where: bonds (distance) C4'-P energy: -57.748 bonds (distance) P-C4' energy: -60.164 flat angles C4'-P-C4' energy: -57.435 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -68.332 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1001.224566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.224566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.624566 (E_RNA) where: Base-Base interactions energy: -568.499 where: short stacking energy: -210.501 Base-Backbone interact. energy: -0.928 local terms energy: -257.197430 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -60.278 flat angles C4'-P-C4' energy: -55.831 flat angles P-C4'-P energy: -42.916 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -853.316574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.316574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.116574 (E_RNA) where: Base-Base interactions energy: -488.576 where: short stacking energy: -216.409 Base-Backbone interact. energy: 1.417 local terms energy: -232.956889 where: bonds (distance) C4'-P energy: -52.102 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1354.912438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.912438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.512438 (E_RNA) where: Base-Base interactions energy: -807.587 where: short stacking energy: -328.277 Base-Backbone interact. energy: -1.867 local terms energy: -369.057875 where: bonds (distance) C4'-P energy: -61.559 bonds (distance) P-C4' energy: -72.735 flat angles C4'-P-C4' energy: -81.162 flat angles P-C4'-P energy: -58.213 tors. eta vs tors. theta energy: -95.389 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1358.955293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.955293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.955293 (E_RNA) where: Base-Base interactions energy: -855.219 where: short stacking energy: -349.596 Base-Backbone interact. energy: -1.204 local terms energy: -358.532089 where: bonds (distance) C4'-P energy: -64.990 bonds (distance) P-C4' energy: -64.651 flat angles C4'-P-C4' energy: -72.510 flat angles P-C4'-P energy: -49.068 tors. eta vs tors. theta energy: -107.313 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1309.808476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.808476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.208476 (E_RNA) where: Base-Base interactions energy: -773.286 where: short stacking energy: -337.149 Base-Backbone interact. energy: 1.076 local terms energy: -362.998344 where: bonds (distance) C4'-P energy: -74.333 bonds (distance) P-C4' energy: -62.212 flat angles C4'-P-C4' energy: -73.312 flat angles P-C4'-P energy: -45.949 tors. eta vs tors. theta energy: -107.192 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1242.624802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.624802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.024802 (E_RNA) where: Base-Base interactions energy: -746.581 where: short stacking energy: -324.296 Base-Backbone interact. energy: -2.337 local terms energy: -319.106176 where: bonds (distance) C4'-P energy: -56.702 bonds (distance) P-C4' energy: -67.759 flat angles C4'-P-C4' energy: -63.014 flat angles P-C4'-P energy: -44.667 tors. eta vs tors. theta energy: -86.964 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1142.767174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.767174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.367174 (E_RNA) where: Base-Base interactions energy: -666.172 where: short stacking energy: -262.477 Base-Backbone interact. energy: -3.508 local terms energy: -296.686951 where: bonds (distance) C4'-P energy: -68.432 bonds (distance) P-C4' energy: -64.566 flat angles C4'-P-C4' energy: -65.705 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -65.103 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1143.599990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.599990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.999990 (E_RNA) where: Base-Base interactions energy: -683.991 where: short stacking energy: -291.511 Base-Backbone interact. energy: -1.455 local terms energy: -310.553491 where: bonds (distance) C4'-P energy: -66.671 bonds (distance) P-C4' energy: -63.212 flat angles C4'-P-C4' energy: -55.058 flat angles P-C4'-P energy: -36.214 tors. eta vs tors. theta energy: -89.399 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1065.636018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.636018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.836018 (E_RNA) where: Base-Base interactions energy: -624.482 where: short stacking energy: -258.933 Base-Backbone interact. energy: -0.418 local terms energy: -267.935803 where: bonds (distance) C4'-P energy: -58.595 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -73.719 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -987.360466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.360466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.560466 (E_RNA) where: Base-Base interactions energy: -617.676 where: short stacking energy: -263.710 Base-Backbone interact. energy: 1.899 local terms energy: -261.783818 where: bonds (distance) C4'-P energy: -53.755 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -64.352 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -63.858 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -979.792858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.792858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.592858 (E_RNA) where: Base-Base interactions energy: -551.070 where: short stacking energy: -219.528 Base-Backbone interact. energy: 3.425 local terms energy: -253.947959 where: bonds (distance) C4'-P energy: -61.731 bonds (distance) P-C4' energy: -61.358 flat angles C4'-P-C4' energy: -54.964 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -59.747 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -827.295369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.295369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.295369 (E_RNA) where: Base-Base interactions energy: -470.361 where: short stacking energy: -204.655 Base-Backbone interact. energy: -1.666 local terms energy: -211.268015 where: bonds (distance) C4'-P energy: -60.658 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1355.014135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.014135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.814135 (E_RNA) where: Base-Base interactions energy: -812.457 where: short stacking energy: -346.212 Base-Backbone interact. energy: -1.664 local terms energy: -362.692993 where: bonds (distance) C4'-P energy: -64.465 bonds (distance) P-C4' energy: -71.135 flat angles C4'-P-C4' energy: -79.858 flat angles P-C4'-P energy: -48.221 tors. eta vs tors. theta energy: -99.013 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1367.157327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.157327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.757327 (E_RNA) where: Base-Base interactions energy: -869.731 where: short stacking energy: -352.714 Base-Backbone interact. energy: -1.710 local terms energy: -355.315827 where: bonds (distance) C4'-P energy: -65.492 bonds (distance) P-C4' energy: -66.476 flat angles C4'-P-C4' energy: -73.973 flat angles P-C4'-P energy: -48.053 tors. eta vs tors. theta energy: -101.321 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1299.738689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.738689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.338689 (E_RNA) where: Base-Base interactions energy: -771.364 where: short stacking energy: -316.648 Base-Backbone interact. energy: -0.632 local terms energy: -351.342928 where: bonds (distance) C4'-P energy: -66.057 bonds (distance) P-C4' energy: -59.179 flat angles C4'-P-C4' energy: -77.485 flat angles P-C4'-P energy: -55.470 tors. eta vs tors. theta energy: -93.152 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1207.921415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.921415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.721415 (E_RNA) where: Base-Base interactions energy: -714.598 where: short stacking energy: -290.184 Base-Backbone interact. energy: -0.723 local terms energy: -314.400445 where: bonds (distance) C4'-P energy: -64.586 bonds (distance) P-C4' energy: -70.642 flat angles C4'-P-C4' energy: -67.085 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -75.686 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1188.502808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.502808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.302808 (E_RNA) where: Base-Base interactions energy: -696.560 where: short stacking energy: -289.451 Base-Backbone interact. energy: 0.824 local terms energy: -314.567664 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -67.662 flat angles C4'-P-C4' energy: -73.566 flat angles P-C4'-P energy: -45.719 tors. eta vs tors. theta energy: -73.348 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1144.593633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.593633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.193633 (E_RNA) where: Base-Base interactions energy: -675.067 where: short stacking energy: -289.121 Base-Backbone interact. energy: -0.237 local terms energy: -319.889483 where: bonds (distance) C4'-P energy: -53.077 bonds (distance) P-C4' energy: -63.727 flat angles C4'-P-C4' energy: -69.297 flat angles P-C4'-P energy: -46.517 tors. eta vs tors. theta energy: -87.271 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1061.736837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.736837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.136837 (E_RNA) where: Base-Base interactions energy: -590.141 where: short stacking energy: -251.148 Base-Backbone interact. energy: -0.140 local terms energy: -296.854982 where: bonds (distance) C4'-P energy: -57.186 bonds (distance) P-C4' energy: -55.860 flat angles C4'-P-C4' energy: -71.171 flat angles P-C4'-P energy: -44.387 tors. eta vs tors. theta energy: -68.252 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1011.409358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.409358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.609358 (E_RNA) where: Base-Base interactions energy: -618.693 where: short stacking energy: -259.187 Base-Backbone interact. energy: -1.699 local terms energy: -281.217383 where: bonds (distance) C4'-P energy: -55.292 bonds (distance) P-C4' energy: -59.647 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -47.531 tors. eta vs tors. theta energy: -64.980 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -933.116808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.116808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.516808 (E_RNA) where: Base-Base interactions energy: -538.705 where: short stacking energy: -226.363 Base-Backbone interact. energy: -1.141 local terms energy: -227.670401 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -815.793186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.793186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.193186 (E_RNA) where: Base-Base interactions energy: -459.262 where: short stacking energy: -209.595 Base-Backbone interact. energy: 0.350 local terms energy: -218.281780 where: bonds (distance) C4'-P energy: -51.843 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1349.190333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.190333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.190333 (E_RNA) where: Base-Base interactions energy: -811.408 where: short stacking energy: -328.747 Base-Backbone interact. energy: -1.089 local terms energy: -356.694261 where: bonds (distance) C4'-P energy: -62.536 bonds (distance) P-C4' energy: -68.687 flat angles C4'-P-C4' energy: -80.969 flat angles P-C4'-P energy: -49.754 tors. eta vs tors. theta energy: -94.749 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1379.593134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.593134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.193134 (E_RNA) where: Base-Base interactions energy: -879.520 where: short stacking energy: -340.962 Base-Backbone interact. energy: 2.373 local terms energy: -362.045524 where: bonds (distance) C4'-P energy: -69.883 bonds (distance) P-C4' energy: -61.210 flat angles C4'-P-C4' energy: -70.850 flat angles P-C4'-P energy: -49.965 tors. eta vs tors. theta energy: -110.137 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1301.770808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.770808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.770808 (E_RNA) where: Base-Base interactions energy: -763.573 where: short stacking energy: -309.485 Base-Backbone interact. energy: -2.488 local terms energy: -355.709619 where: bonds (distance) C4'-P energy: -69.513 bonds (distance) P-C4' energy: -66.595 flat angles C4'-P-C4' energy: -71.931 flat angles P-C4'-P energy: -48.841 tors. eta vs tors. theta energy: -98.830 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1232.473118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.473118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.873118 (E_RNA) where: Base-Base interactions energy: -734.945 where: short stacking energy: -297.283 Base-Backbone interact. energy: -1.234 local terms energy: -321.694519 where: bonds (distance) C4'-P energy: -64.106 bonds (distance) P-C4' energy: -62.418 flat angles C4'-P-C4' energy: -76.308 flat angles P-C4'-P energy: -47.559 tors. eta vs tors. theta energy: -71.304 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1171.311177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.311177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.711177 (E_RNA) where: Base-Base interactions energy: -691.282 where: short stacking energy: -276.380 Base-Backbone interact. energy: 1.680 local terms energy: -307.109802 where: bonds (distance) C4'-P energy: -56.940 bonds (distance) P-C4' energy: -58.004 flat angles C4'-P-C4' energy: -76.244 flat angles P-C4'-P energy: -49.668 tors. eta vs tors. theta energy: -66.253 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1158.333939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.333939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.933939 (E_RNA) where: Base-Base interactions energy: -692.118 where: short stacking energy: -289.427 Base-Backbone interact. energy: -0.621 local terms energy: -316.194644 where: bonds (distance) C4'-P energy: -60.428 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -72.209 flat angles P-C4'-P energy: -44.409 tors. eta vs tors. theta energy: -90.488 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1061.432172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.432172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.032172 (E_RNA) where: Base-Base interactions energy: -581.472 where: short stacking energy: -254.135 Base-Backbone interact. energy: -2.249 local terms energy: -301.310740 where: bonds (distance) C4'-P energy: -60.635 bonds (distance) P-C4' energy: -65.242 flat angles C4'-P-C4' energy: -68.720 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -67.522 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1001.786036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.786036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.986036 (E_RNA) where: Base-Base interactions energy: -612.395 where: short stacking energy: -237.338 Base-Backbone interact. energy: 0.525 local terms energy: -280.116697 where: bonds (distance) C4'-P energy: -63.324 bonds (distance) P-C4' energy: -56.141 flat angles C4'-P-C4' energy: -56.864 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -64.147 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -957.135463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.135463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.135463 (E_RNA) where: Base-Base interactions energy: -533.572 where: short stacking energy: -218.793 Base-Backbone interact. energy: 2.147 local terms energy: -254.710702 where: bonds (distance) C4'-P energy: -56.778 bonds (distance) P-C4' energy: -63.809 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -45.833 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -836.387244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.387244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.587244 (E_RNA) where: Base-Base interactions energy: -458.576 where: short stacking energy: -180.421 Base-Backbone interact. energy: -1.115 local terms energy: -239.895722 where: bonds (distance) C4'-P energy: -53.723 bonds (distance) P-C4' energy: -55.972 flat angles C4'-P-C4' energy: -56.497 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1357.507085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.507085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.507085 (E_RNA) where: Base-Base interactions energy: -826.736 where: short stacking energy: -334.752 Base-Backbone interact. energy: -0.867 local terms energy: -349.904444 where: bonds (distance) C4'-P energy: -56.414 bonds (distance) P-C4' energy: -74.449 flat angles C4'-P-C4' energy: -70.286 flat angles P-C4'-P energy: -52.696 tors. eta vs tors. theta energy: -96.060 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1374.650280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.650280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.250280 (E_RNA) where: Base-Base interactions energy: -854.875 where: short stacking energy: -335.612 Base-Backbone interact. energy: -2.150 local terms energy: -377.224971 where: bonds (distance) C4'-P energy: -65.379 bonds (distance) P-C4' energy: -76.179 flat angles C4'-P-C4' energy: -77.410 flat angles P-C4'-P energy: -49.604 tors. eta vs tors. theta energy: -108.652 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1300.551405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.551405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.351405 (E_RNA) where: Base-Base interactions energy: -781.417 where: short stacking energy: -333.654 Base-Backbone interact. energy: -1.491 local terms energy: -348.443239 where: bonds (distance) C4'-P energy: -67.001 bonds (distance) P-C4' energy: -62.159 flat angles C4'-P-C4' energy: -69.792 flat angles P-C4'-P energy: -50.056 tors. eta vs tors. theta energy: -99.435 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1206.292973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.292973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.892973 (E_RNA) where: Base-Base interactions energy: -710.215 where: short stacking energy: -302.068 Base-Backbone interact. energy: 10.290 local terms energy: -329.967373 where: bonds (distance) C4'-P energy: -69.693 bonds (distance) P-C4' energy: -66.336 flat angles C4'-P-C4' energy: -70.526 flat angles P-C4'-P energy: -44.089 tors. eta vs tors. theta energy: -79.324 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1184.478836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.478836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.278836 (E_RNA) where: Base-Base interactions energy: -701.564 where: short stacking energy: -277.247 Base-Backbone interact. energy: -1.633 local terms energy: -303.081942 where: bonds (distance) C4'-P energy: -58.067 bonds (distance) P-C4' energy: -69.370 flat angles C4'-P-C4' energy: -70.523 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -69.595 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1138.638065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.638065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.638065 (E_RNA) where: Base-Base interactions energy: -673.417 where: short stacking energy: -283.392 Base-Backbone interact. energy: -0.104 local terms energy: -321.117702 where: bonds (distance) C4'-P energy: -60.586 bonds (distance) P-C4' energy: -54.550 flat angles C4'-P-C4' energy: -64.465 flat angles P-C4'-P energy: -57.723 tors. eta vs tors. theta energy: -83.794 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1075.402455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.402455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.002455 (E_RNA) where: Base-Base interactions energy: -598.865 where: short stacking energy: -254.469 Base-Backbone interact. energy: 0.714 local terms energy: -300.851266 where: bonds (distance) C4'-P energy: -55.968 bonds (distance) P-C4' energy: -65.317 flat angles C4'-P-C4' energy: -65.993 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -73.746 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -997.552348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.552348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.952348 (E_RNA) where: Base-Base interactions energy: -547.210 where: short stacking energy: -219.682 Base-Backbone interact. energy: 1.829 local terms energy: -277.571720 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -69.371 flat angles P-C4'-P energy: -46.352 tors. eta vs tors. theta energy: -59.383 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -967.286198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.286198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.886198 (E_RNA) where: Base-Base interactions energy: -559.655 where: short stacking energy: -231.789 Base-Backbone interact. energy: -2.761 local terms energy: -291.470182 where: bonds (distance) C4'-P energy: -61.626 bonds (distance) P-C4' energy: -67.112 flat angles C4'-P-C4' energy: -66.121 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -58.237 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -862.751430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.751430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.351430 (E_RNA) where: Base-Base interactions energy: -491.964 where: short stacking energy: -207.356 Base-Backbone interact. energy: -1.368 local terms energy: -229.019123 where: bonds (distance) C4'-P energy: -58.705 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1372.394511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.394511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.394511 (E_RNA) where: Base-Base interactions energy: -834.945 where: short stacking energy: -340.705 Base-Backbone interact. energy: -0.050 local terms energy: -357.400015 where: bonds (distance) C4'-P energy: -58.527 bonds (distance) P-C4' energy: -78.331 flat angles C4'-P-C4' energy: -79.975 flat angles P-C4'-P energy: -44.880 tors. eta vs tors. theta energy: -95.687 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1372.252661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.252661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.852662 (E_RNA) where: Base-Base interactions energy: -860.791 where: short stacking energy: -332.908 Base-Backbone interact. energy: -0.689 local terms energy: -370.372067 where: bonds (distance) C4'-P energy: -76.072 bonds (distance) P-C4' energy: -67.127 flat angles C4'-P-C4' energy: -76.454 flat angles P-C4'-P energy: -51.042 tors. eta vs tors. theta energy: -99.677 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1300.026548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.026548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.826548 (E_RNA) where: Base-Base interactions energy: -769.755 where: short stacking energy: -323.878 Base-Backbone interact. energy: 1.770 local terms energy: -353.841449 where: bonds (distance) C4'-P energy: -68.857 bonds (distance) P-C4' energy: -72.640 flat angles C4'-P-C4' energy: -72.162 flat angles P-C4'-P energy: -48.364 tors. eta vs tors. theta energy: -91.819 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1205.687068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.687068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.287068 (E_RNA) where: Base-Base interactions energy: -708.747 where: short stacking energy: -291.202 Base-Backbone interact. energy: -0.077 local terms energy: -320.463134 where: bonds (distance) C4'-P energy: -57.831 bonds (distance) P-C4' energy: -71.649 flat angles C4'-P-C4' energy: -64.184 flat angles P-C4'-P energy: -40.026 tors. eta vs tors. theta energy: -86.773 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1242.007131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.007131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.607131 (E_RNA) where: Base-Base interactions energy: -742.072 where: short stacking energy: -280.475 Base-Backbone interact. energy: 2.604 local terms energy: -326.139068 where: bonds (distance) C4'-P energy: -68.313 bonds (distance) P-C4' energy: -75.634 flat angles C4'-P-C4' energy: -71.778 flat angles P-C4'-P energy: -42.005 tors. eta vs tors. theta energy: -68.409 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1157.036602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.036602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.436602 (E_RNA) where: Base-Base interactions energy: -681.879 where: short stacking energy: -289.763 Base-Backbone interact. energy: -2.319 local terms energy: -325.239055 where: bonds (distance) C4'-P energy: -59.656 bonds (distance) P-C4' energy: -70.499 flat angles C4'-P-C4' energy: -70.200 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -81.670 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1011.354389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.354389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.754389 (E_RNA) where: Base-Base interactions energy: -565.204 where: short stacking energy: -236.178 Base-Backbone interact. energy: -0.782 local terms energy: -270.768394 where: bonds (distance) C4'-P energy: -50.651 bonds (distance) P-C4' energy: -56.595 flat angles C4'-P-C4' energy: -70.095 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -58.815 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1059.719457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.719457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.919457 (E_RNA) where: Base-Base interactions energy: -599.423 where: short stacking energy: -266.294 Base-Backbone interact. energy: -0.783 local terms energy: -286.713268 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -58.203 flat angles C4'-P-C4' energy: -66.922 flat angles P-C4'-P energy: -40.915 tors. eta vs tors. theta energy: -71.126 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -983.578923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.578923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.978923 (E_RNA) where: Base-Base interactions energy: -591.325 where: short stacking energy: -264.560 Base-Backbone interact. energy: -1.369 local terms energy: -279.285092 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -68.038 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -81.263 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -824.771973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.771973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.571973 (E_RNA) where: Base-Base interactions energy: -435.152 where: short stacking energy: -177.155 Base-Backbone interact. energy: -1.182 local terms energy: -246.237304 where: bonds (distance) C4'-P energy: -53.798 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1359.017982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.017982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.617982 (E_RNA) where: Base-Base interactions energy: -810.942 where: short stacking energy: -334.737 Base-Backbone interact. energy: -0.873 local terms energy: -370.803240 where: bonds (distance) C4'-P energy: -70.001 bonds (distance) P-C4' energy: -63.575 flat angles C4'-P-C4' energy: -88.485 flat angles P-C4'-P energy: -51.749 tors. eta vs tors. theta energy: -96.993 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1377.315011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.315011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.115011 (E_RNA) where: Base-Base interactions energy: -879.584 where: short stacking energy: -336.455 Base-Backbone interact. energy: -1.071 local terms energy: -354.460311 where: bonds (distance) C4'-P energy: -73.313 bonds (distance) P-C4' energy: -64.887 flat angles C4'-P-C4' energy: -66.002 flat angles P-C4'-P energy: -53.826 tors. eta vs tors. theta energy: -96.433 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1290.529032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.529032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.329032 (E_RNA) where: Base-Base interactions energy: -762.648 where: short stacking energy: -313.529 Base-Backbone interact. energy: -1.202 local terms energy: -348.478523 where: bonds (distance) C4'-P energy: -59.988 bonds (distance) P-C4' energy: -71.865 flat angles C4'-P-C4' energy: -77.717 flat angles P-C4'-P energy: -50.373 tors. eta vs tors. theta energy: -88.535 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1241.739597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.739597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.139597 (E_RNA) where: Base-Base interactions energy: -757.855 where: short stacking energy: -299.807 Base-Backbone interact. energy: 1.784 local terms energy: -311.068747 where: bonds (distance) C4'-P energy: -65.212 bonds (distance) P-C4' energy: -64.368 flat angles C4'-P-C4' energy: -65.467 flat angles P-C4'-P energy: -46.145 tors. eta vs tors. theta energy: -69.877 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1182.763757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.763757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.563757 (E_RNA) where: Base-Base interactions energy: -688.213 where: short stacking energy: -289.887 Base-Backbone interact. energy: 1.700 local terms energy: -318.050656 where: bonds (distance) C4'-P energy: -65.620 bonds (distance) P-C4' energy: -68.743 flat angles C4'-P-C4' energy: -65.083 flat angles P-C4'-P energy: -42.806 tors. eta vs tors. theta energy: -75.798 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1097.430268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.430268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.030268 (E_RNA) where: Base-Base interactions energy: -640.340 where: short stacking energy: -264.991 Base-Backbone interact. energy: 1.003 local terms energy: -308.693296 where: bonds (distance) C4'-P energy: -63.379 bonds (distance) P-C4' energy: -70.418 flat angles C4'-P-C4' energy: -62.687 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -73.232 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1040.599805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.599805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.799805 (E_RNA) where: Base-Base interactions energy: -582.032 where: short stacking energy: -244.488 Base-Backbone interact. energy: -0.082 local terms energy: -285.685786 where: bonds (distance) C4'-P energy: -67.340 bonds (distance) P-C4' energy: -66.269 flat angles C4'-P-C4' energy: -58.595 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -54.458 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1030.614469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.614469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.214469 (E_RNA) where: Base-Base interactions energy: -585.343 where: short stacking energy: -257.257 Base-Backbone interact. energy: 3.375 local terms energy: -272.246760 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -56.017 flat angles C4'-P-C4' energy: -66.585 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -74.785 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -955.043193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.043193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.443193 (E_RNA) where: Base-Base interactions energy: -585.332 where: short stacking energy: -237.263 Base-Backbone interact. energy: -0.771 local terms energy: -257.340159 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -68.274 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -60.909 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -842.249623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.249623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.449623 (E_RNA) where: Base-Base interactions energy: -451.808 where: short stacking energy: -171.562 Base-Backbone interact. energy: -0.771 local terms energy: -252.870014 where: bonds (distance) C4'-P energy: -58.365 bonds (distance) P-C4' energy: -62.328 flat angles C4'-P-C4' energy: -69.132 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1385.005513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.005513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.605513 (E_RNA) where: Base-Base interactions energy: -869.874 where: short stacking energy: -334.291 Base-Backbone interact. energy: -1.033 local terms energy: -373.698316 where: bonds (distance) C4'-P energy: -68.923 bonds (distance) P-C4' energy: -76.928 flat angles C4'-P-C4' energy: -82.863 flat angles P-C4'-P energy: -52.344 tors. eta vs tors. theta energy: -92.642 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1330.451613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.451613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.251613 (E_RNA) where: Base-Base interactions energy: -810.730 where: short stacking energy: -332.420 Base-Backbone interact. energy: -0.632 local terms energy: -340.889349 where: bonds (distance) C4'-P energy: -61.340 bonds (distance) P-C4' energy: -64.710 flat angles C4'-P-C4' energy: -82.238 flat angles P-C4'-P energy: -45.922 tors. eta vs tors. theta energy: -86.679 Dist. restrs. and SS energy: -178.200 (S_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: 234 Temperature: 1.000000 Total energy: -1298.259817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.259817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.659817 (E_RNA) where: Base-Base interactions energy: -767.139 where: short stacking energy: -309.481 Base-Backbone interact. energy: -0.525 local terms energy: -355.996219 where: bonds (distance) C4'-P energy: -63.720 bonds (distance) P-C4' energy: -71.861 flat angles C4'-P-C4' energy: -73.451 flat angles P-C4'-P energy: -52.846 tors. eta vs tors. theta energy: -94.118 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1284.163970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.163970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.963970 (E_RNA) where: Base-Base interactions energy: -763.309 where: short stacking energy: -316.985 Base-Backbone interact. energy: -0.441 local terms energy: -342.213630 where: bonds (distance) C4'-P energy: -61.632 bonds (distance) P-C4' energy: -70.411 flat angles C4'-P-C4' energy: -76.844 flat angles P-C4'-P energy: -44.742 tors. eta vs tors. theta energy: -88.584 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1168.908850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.908850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.108850 (E_RNA) where: Base-Base interactions energy: -695.421 where: short stacking energy: -277.584 Base-Backbone interact. energy: -1.540 local terms energy: -299.148239 where: bonds (distance) C4'-P energy: -60.388 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -66.329 flat angles P-C4'-P energy: -45.437 tors. eta vs tors. theta energy: -74.887 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1121.071633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.071633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.871633 (E_RNA) where: Base-Base interactions energy: -669.230 where: short stacking energy: -279.970 Base-Backbone interact. energy: -0.464 local terms energy: -300.177713 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -55.214 flat angles C4'-P-C4' energy: -72.860 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -78.159 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1015.331794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.331794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.731794 (E_RNA) where: Base-Base interactions energy: -559.675 where: short stacking energy: -229.671 Base-Backbone interact. energy: -1.835 local terms energy: -279.222503 where: bonds (distance) C4'-P energy: -61.553 bonds (distance) P-C4' energy: -72.869 flat angles C4'-P-C4' energy: -58.874 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -57.245 Dist. restrs. and SS energy: -174.600 (S_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: 234 Temperature: 1.250000 Total energy: -1015.053870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.053870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.853870 (E_RNA) where: Base-Base interactions energy: -589.482 where: short stacking energy: -237.185 Base-Backbone interact. energy: -1.575 local terms energy: -254.796691 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -56.047 flat angles C4'-P-C4' energy: -53.622 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -58.976 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -863.119967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.119967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.919967 (E_RNA) where: Base-Base interactions energy: -469.560 where: short stacking energy: -186.367 Base-Backbone interact. energy: 3.012 local terms energy: -254.371482 where: bonds (distance) C4'-P energy: -59.124 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -69.143 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -864.075500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.075500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.275500 (E_RNA) where: Base-Base interactions energy: -507.946 where: short stacking energy: -188.440 Base-Backbone interact. energy: -3.693 local terms energy: -242.635982 where: bonds (distance) C4'-P energy: -58.898 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -56.438 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1401.571621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.571621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.571621 (E_RNA) where: Base-Base interactions energy: -873.645 where: short stacking energy: -348.262 Base-Backbone interact. energy: -1.634 local terms energy: -382.292573 where: bonds (distance) C4'-P energy: -79.991 bonds (distance) P-C4' energy: -80.817 flat angles C4'-P-C4' energy: -70.301 flat angles P-C4'-P energy: -57.602 tors. eta vs tors. theta energy: -93.583 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1340.778678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.778678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.778678 (E_RNA) where: Base-Base interactions energy: -791.137 where: short stacking energy: -338.497 Base-Backbone interact. energy: -1.309 local terms energy: -368.332767 where: bonds (distance) C4'-P energy: -64.044 bonds (distance) P-C4' energy: -71.193 flat angles C4'-P-C4' energy: -81.732 flat angles P-C4'-P energy: -53.406 tors. eta vs tors. theta energy: -97.958 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1331.537677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.537677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.137677 (E_RNA) where: Base-Base interactions energy: -802.156 where: short stacking energy: -337.712 Base-Backbone interact. energy: -1.037 local terms energy: -351.944611 where: bonds (distance) C4'-P energy: -68.434 bonds (distance) P-C4' energy: -72.966 flat angles C4'-P-C4' energy: -60.873 flat angles P-C4'-P energy: -46.763 tors. eta vs tors. theta energy: -102.907 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1255.315807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.315807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.115807 (E_RNA) where: Base-Base interactions energy: -756.404 where: short stacking energy: -315.445 Base-Backbone interact. energy: -1.180 local terms energy: -319.531681 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -59.759 flat angles C4'-P-C4' energy: -75.418 flat angles P-C4'-P energy: -45.675 tors. eta vs tors. theta energy: -86.543 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1171.673628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.673628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.273628 (E_RNA) where: Base-Base interactions energy: -675.806 where: short stacking energy: -271.385 Base-Backbone interact. energy: 3.556 local terms energy: -323.023881 where: bonds (distance) C4'-P energy: -62.777 bonds (distance) P-C4' energy: -66.113 flat angles C4'-P-C4' energy: -74.973 flat angles P-C4'-P energy: -45.993 tors. eta vs tors. theta energy: -73.167 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1119.479682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.479682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.279682 (E_RNA) where: Base-Base interactions energy: -672.125 where: short stacking energy: -280.045 Base-Backbone interact. energy: -0.801 local terms energy: -304.353642 where: bonds (distance) C4'-P energy: -59.376 bonds (distance) P-C4' energy: -61.469 flat angles C4'-P-C4' energy: -62.550 flat angles P-C4'-P energy: -45.650 tors. eta vs tors. theta energy: -75.308 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1019.116141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.116141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.316141 (E_RNA) where: Base-Base interactions energy: -557.681 where: short stacking energy: -224.535 Base-Backbone interact. energy: 2.757 local terms energy: -291.392763 where: bonds (distance) C4'-P energy: -60.067 bonds (distance) P-C4' energy: -76.139 flat angles C4'-P-C4' energy: -68.403 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1016.834991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.834991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.834991 (E_RNA) where: Base-Base interactions energy: -568.900 where: short stacking energy: -245.912 Base-Backbone interact. energy: 4.995 local terms energy: -281.930185 where: bonds (distance) C4'-P energy: -59.190 bonds (distance) P-C4' energy: -54.366 flat angles C4'-P-C4' energy: -67.724 flat angles P-C4'-P energy: -42.905 tors. eta vs tors. theta energy: -57.746 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -872.914451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.914451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.514451 (E_RNA) where: Base-Base interactions energy: -502.922 where: short stacking energy: -210.123 Base-Backbone interact. energy: -0.788 local terms energy: -228.805066 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -68.679 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -849.778430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.778430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.178430 (E_RNA) where: Base-Base interactions energy: -503.979 where: short stacking energy: -200.577 Base-Backbone interact. energy: 2.301 local terms energy: -236.500932 where: bonds (distance) C4'-P energy: -51.097 bonds (distance) P-C4' energy: -57.500 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1357.188490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.188490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.788490 (E_RNA) where: Base-Base interactions energy: -817.756 where: short stacking energy: -345.474 Base-Backbone interact. energy: -1.286 local terms energy: -361.746340 where: bonds (distance) C4'-P energy: -72.602 bonds (distance) P-C4' energy: -68.462 flat angles C4'-P-C4' energy: -77.295 flat angles P-C4'-P energy: -45.476 tors. eta vs tors. theta energy: -97.912 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1359.497543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.497543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.497543 (E_RNA) where: Base-Base interactions energy: -855.332 where: short stacking energy: -342.721 Base-Backbone interact. energy: 0.879 local terms energy: -361.044860 where: bonds (distance) C4'-P energy: -65.330 bonds (distance) P-C4' energy: -67.876 flat angles C4'-P-C4' energy: -77.504 flat angles P-C4'-P energy: -50.664 tors. eta vs tors. theta energy: -99.671 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1316.227759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.227759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.627759 (E_RNA) where: Base-Base interactions energy: -795.027 where: short stacking energy: -332.431 Base-Backbone interact. energy: -1.003 local terms energy: -345.598123 where: bonds (distance) C4'-P energy: -60.055 bonds (distance) P-C4' energy: -60.733 flat angles C4'-P-C4' energy: -78.848 flat angles P-C4'-P energy: -48.090 tors. eta vs tors. theta energy: -97.873 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1269.348371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.348371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.548371 (E_RNA) where: Base-Base interactions energy: -754.676 where: short stacking energy: -321.697 Base-Backbone interact. energy: -0.989 local terms energy: -340.883869 where: bonds (distance) C4'-P energy: -56.304 bonds (distance) P-C4' energy: -70.781 flat angles C4'-P-C4' energy: -79.573 flat angles P-C4'-P energy: -48.674 tors. eta vs tors. theta energy: -85.551 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1219.879373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.879373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.279373 (E_RNA) where: Base-Base interactions energy: -716.186 where: short stacking energy: -300.145 Base-Backbone interact. energy: -3.485 local terms energy: -325.607823 where: bonds (distance) C4'-P energy: -58.612 bonds (distance) P-C4' energy: -72.090 flat angles C4'-P-C4' energy: -76.262 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -77.043 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1133.333478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.333478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.533478 (E_RNA) where: Base-Base interactions energy: -693.588 where: short stacking energy: -283.928 Base-Backbone interact. energy: -2.036 local terms energy: -291.910007 where: bonds (distance) C4'-P energy: -53.962 bonds (distance) P-C4' energy: -60.338 flat angles C4'-P-C4' energy: -61.168 flat angles P-C4'-P energy: -41.634 tors. eta vs tors. theta energy: -74.808 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1002.658479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.658479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.258479 (E_RNA) where: Base-Base interactions energy: -558.432 where: short stacking energy: -220.173 Base-Backbone interact. energy: 0.584 local terms energy: -268.410708 where: bonds (distance) C4'-P energy: -55.296 bonds (distance) P-C4' energy: -66.390 flat angles C4'-P-C4' energy: -63.975 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1049.605190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.605190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.805190 (E_RNA) where: Base-Base interactions energy: -603.057 where: short stacking energy: -243.798 Base-Backbone interact. energy: -0.396 local terms energy: -273.351396 where: bonds (distance) C4'-P energy: -65.621 bonds (distance) P-C4' energy: -56.262 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -67.868 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -903.059839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.059839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.659839 (E_RNA) where: Base-Base interactions energy: -535.987 where: short stacking energy: -220.089 Base-Backbone interact. energy: 0.359 local terms energy: -254.032162 where: bonds (distance) C4'-P energy: -58.397 bonds (distance) P-C4' energy: -69.120 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -831.428437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.428437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.628437 (E_RNA) where: Base-Base interactions energy: -459.081 where: short stacking energy: -191.408 Base-Backbone interact. energy: -1.383 local terms energy: -234.164697 where: bonds (distance) C4'-P energy: -57.987 bonds (distance) P-C4' energy: -52.146 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1378.119972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.119972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.919972 (E_RNA) where: Base-Base interactions energy: -830.430 where: short stacking energy: -344.197 Base-Backbone interact. energy: -0.676 local terms energy: -368.813796 where: bonds (distance) C4'-P energy: -71.364 bonds (distance) P-C4' energy: -71.661 flat angles C4'-P-C4' energy: -80.965 flat angles P-C4'-P energy: -44.490 tors. eta vs tors. theta energy: -100.334 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1354.127925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.127925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.527925 (E_RNA) where: Base-Base interactions energy: -819.948 where: short stacking energy: -331.204 Base-Backbone interact. energy: -0.481 local terms energy: -359.098538 where: bonds (distance) C4'-P energy: -65.605 bonds (distance) P-C4' energy: -61.138 flat angles C4'-P-C4' energy: -75.263 flat angles P-C4'-P energy: -54.300 tors. eta vs tors. theta energy: -102.792 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1354.865880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.865880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.465880 (E_RNA) where: Base-Base interactions energy: -844.140 where: short stacking energy: -330.491 Base-Backbone interact. energy: -1.048 local terms energy: -369.277941 where: bonds (distance) C4'-P energy: -69.985 bonds (distance) P-C4' energy: -61.449 flat angles C4'-P-C4' energy: -76.756 flat angles P-C4'-P energy: -58.056 tors. eta vs tors. theta energy: -103.032 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1206.807551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.807551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.607551 (E_RNA) where: Base-Base interactions energy: -702.298 where: short stacking energy: -287.669 Base-Backbone interact. energy: -1.264 local terms energy: -325.045201 where: bonds (distance) C4'-P energy: -57.187 bonds (distance) P-C4' energy: -71.452 flat angles C4'-P-C4' energy: -72.405 flat angles P-C4'-P energy: -44.816 tors. eta vs tors. theta energy: -79.185 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1235.951361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.951361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.951361 (E_RNA) where: Base-Base interactions energy: -721.739 where: short stacking energy: -305.091 Base-Backbone interact. energy: -3.207 local terms energy: -331.004666 where: bonds (distance) C4'-P energy: -57.853 bonds (distance) P-C4' energy: -58.014 flat angles C4'-P-C4' energy: -73.596 flat angles P-C4'-P energy: -53.953 tors. eta vs tors. theta energy: -87.590 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1163.522900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.522900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.322900 (E_RNA) where: Base-Base interactions energy: -706.877 where: short stacking energy: -285.200 Base-Backbone interact. energy: -1.614 local terms energy: -312.831996 where: bonds (distance) C4'-P energy: -67.437 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -69.772 flat angles P-C4'-P energy: -42.756 tors. eta vs tors. theta energy: -79.592 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1027.294774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.294774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.694774 (E_RNA) where: Base-Base interactions energy: -586.384 where: short stacking energy: -234.675 Base-Backbone interact. energy: 0.561 local terms energy: -266.872116 where: bonds (distance) C4'-P energy: -57.882 bonds (distance) P-C4' energy: -56.758 flat angles C4'-P-C4' energy: -65.238 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -56.748 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1013.253269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.253269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.053269 (E_RNA) where: Base-Base interactions energy: -553.477 where: short stacking energy: -237.908 Base-Backbone interact. energy: -0.681 local terms energy: -280.895627 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -65.279 flat angles C4'-P-C4' energy: -56.599 flat angles P-C4'-P energy: -46.992 tors. eta vs tors. theta energy: -60.226 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -899.193011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.193011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.993011 (E_RNA) where: Base-Base interactions energy: -533.795 where: short stacking energy: -227.009 Base-Backbone interact. energy: -1.441 local terms energy: -257.757093 where: bonds (distance) C4'-P energy: -58.374 bonds (distance) P-C4' energy: -60.453 flat angles C4'-P-C4' energy: -55.677 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -816.962586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.962586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.162586 (E_RNA) where: Base-Base interactions energy: -440.413 where: short stacking energy: -171.725 Base-Backbone interact. energy: -0.077 local terms energy: -239.672869 where: bonds (distance) C4'-P energy: -62.825 bonds (distance) P-C4' energy: -58.569 flat angles C4'-P-C4' energy: -65.264 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1370.052552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.052552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.452552 (E_RNA) where: Base-Base interactions energy: -855.993 where: short stacking energy: -352.559 Base-Backbone interact. energy: 0.300 local terms energy: -339.760274 where: bonds (distance) C4'-P energy: -56.839 bonds (distance) P-C4' energy: -55.915 flat angles C4'-P-C4' energy: -72.232 flat angles P-C4'-P energy: -48.652 tors. eta vs tors. theta energy: -106.123 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1364.719396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.719396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.519396 (E_RNA) where: Base-Base interactions energy: -822.922 where: short stacking energy: -331.904 Base-Backbone interact. energy: -0.533 local terms energy: -363.064448 where: bonds (distance) C4'-P energy: -68.208 bonds (distance) P-C4' energy: -74.716 flat angles C4'-P-C4' energy: -75.085 flat angles P-C4'-P energy: -50.966 tors. eta vs tors. theta energy: -94.089 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1331.121635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.121635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.921635 (E_RNA) where: Base-Base interactions energy: -836.642 where: short stacking energy: -338.857 Base-Backbone interact. energy: 0.604 local terms energy: -352.883728 where: bonds (distance) C4'-P energy: -67.658 bonds (distance) P-C4' energy: -67.057 flat angles C4'-P-C4' energy: -73.416 flat angles P-C4'-P energy: -45.799 tors. eta vs tors. theta energy: -98.954 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1214.476506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.476506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.076506 (E_RNA) where: Base-Base interactions energy: -725.324 where: short stacking energy: -302.647 Base-Backbone interact. energy: -1.229 local terms energy: -311.523569 where: bonds (distance) C4'-P energy: -60.536 bonds (distance) P-C4' energy: -59.513 flat angles C4'-P-C4' energy: -65.997 flat angles P-C4'-P energy: -47.858 tors. eta vs tors. theta energy: -77.619 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1202.934290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.934290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.534290 (E_RNA) where: Base-Base interactions energy: -728.458 where: short stacking energy: -289.703 Base-Backbone interact. energy: -0.978 local terms energy: -297.097994 where: bonds (distance) C4'-P energy: -64.857 bonds (distance) P-C4' energy: -55.056 flat angles C4'-P-C4' energy: -57.403 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -80.583 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1148.443179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.443179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.243179 (E_RNA) where: Base-Base interactions energy: -705.436 where: short stacking energy: -291.696 Base-Backbone interact. energy: 1.014 local terms energy: -292.821108 where: bonds (distance) C4'-P energy: -59.401 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -71.292 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -79.994 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1046.040103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.040103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.240103 (E_RNA) where: Base-Base interactions energy: -588.128 where: short stacking energy: -239.958 Base-Backbone interact. energy: 1.088 local terms energy: -286.199632 where: bonds (distance) C4'-P energy: -62.355 bonds (distance) P-C4' energy: -66.735 flat angles C4'-P-C4' energy: -61.744 flat angles P-C4'-P energy: -39.560 tors. eta vs tors. theta energy: -55.806 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1006.169729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.169729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.369729 (E_RNA) where: Base-Base interactions energy: -566.754 where: short stacking energy: -235.512 Base-Backbone interact. energy: 1.996 local terms energy: -268.611881 where: bonds (distance) C4'-P energy: -52.955 bonds (distance) P-C4' energy: -56.016 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -46.610 tors. eta vs tors. theta energy: -62.521 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -877.738637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.738637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.138637 (E_RNA) where: Base-Base interactions energy: -486.716 where: short stacking energy: -193.139 Base-Backbone interact. energy: -1.769 local terms energy: -259.654309 where: bonds (distance) C4'-P energy: -59.607 bonds (distance) P-C4' energy: -59.183 flat angles C4'-P-C4' energy: -61.073 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -829.692620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.692620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.692620 (E_RNA) where: Base-Base interactions energy: -473.543 where: short stacking energy: -200.687 Base-Backbone interact. energy: -0.507 local terms energy: -247.642062 where: bonds (distance) C4'-P energy: -54.558 bonds (distance) P-C4' energy: -65.112 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1358.445264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.445264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.445264 (E_RNA) where: Base-Base interactions energy: -813.736 where: short stacking energy: -332.336 Base-Backbone interact. energy: -1.668 local terms energy: -363.041749 where: bonds (distance) C4'-P energy: -66.702 bonds (distance) P-C4' energy: -70.763 flat angles C4'-P-C4' energy: -73.718 flat angles P-C4'-P energy: -46.479 tors. eta vs tors. theta energy: -105.380 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1355.306505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.306505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.306505 (E_RNA) where: Base-Base interactions energy: -864.865 where: short stacking energy: -341.090 Base-Backbone interact. energy: 0.567 local terms energy: -347.008828 where: bonds (distance) C4'-P energy: -69.949 bonds (distance) P-C4' energy: -66.940 flat angles C4'-P-C4' energy: -64.009 flat angles P-C4'-P energy: -43.801 tors. eta vs tors. theta energy: -102.309 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1308.378969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.378969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.778969 (E_RNA) where: Base-Base interactions energy: -787.744 where: short stacking energy: -333.421 Base-Backbone interact. energy: 2.593 local terms energy: -348.627968 where: bonds (distance) C4'-P energy: -59.714 bonds (distance) P-C4' energy: -64.841 flat angles C4'-P-C4' energy: -80.683 flat angles P-C4'-P energy: -46.786 tors. eta vs tors. theta energy: -96.604 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1193.510231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.510231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.310231 (E_RNA) where: Base-Base interactions energy: -687.347 where: short stacking energy: -279.292 Base-Backbone interact. energy: 0.269 local terms energy: -328.231920 where: bonds (distance) C4'-P energy: -60.866 bonds (distance) P-C4' energy: -67.271 flat angles C4'-P-C4' energy: -74.697 flat angles P-C4'-P energy: -47.748 tors. eta vs tors. theta energy: -77.650 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1195.654860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.654860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.654860 (E_RNA) where: Base-Base interactions energy: -704.267 where: short stacking energy: -282.022 Base-Backbone interact. energy: 0.119 local terms energy: -311.506010 where: bonds (distance) C4'-P energy: -59.036 bonds (distance) P-C4' energy: -59.458 flat angles C4'-P-C4' energy: -71.134 flat angles P-C4'-P energy: -50.402 tors. eta vs tors. theta energy: -71.477 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1121.131937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.131937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.131937 (E_RNA) where: Base-Base interactions energy: -668.666 where: short stacking energy: -285.262 Base-Backbone interact. energy: -1.536 local terms energy: -306.930422 where: bonds (distance) C4'-P energy: -57.977 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -69.090 flat angles P-C4'-P energy: -45.379 tors. eta vs tors. theta energy: -81.516 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1062.273504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.273504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.673504 (E_RNA) where: Base-Base interactions energy: -611.663 where: short stacking energy: -254.427 Base-Backbone interact. energy: 2.614 local terms energy: -278.623879 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -65.006 flat angles C4'-P-C4' energy: -60.359 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -63.946 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1017.070737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.070737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.470737 (E_RNA) where: Base-Base interactions energy: -561.707 where: short stacking energy: -243.124 Base-Backbone interact. energy: 0.529 local terms energy: -281.292960 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -59.053 flat angles C4'-P-C4' energy: -74.323 flat angles P-C4'-P energy: -45.116 tors. eta vs tors. theta energy: -56.507 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -884.619159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.619159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.419159 (E_RNA) where: Base-Base interactions energy: -491.366 where: short stacking energy: -205.770 Base-Backbone interact. energy: -0.543 local terms energy: -250.509498 where: bonds (distance) C4'-P energy: -63.107 bonds (distance) P-C4' energy: -65.594 flat angles C4'-P-C4' energy: -56.424 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -824.204985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.204985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.604985 (E_RNA) where: Base-Base interactions energy: -486.314 where: short stacking energy: -194.667 Base-Backbone interact. energy: 2.827 local terms energy: -229.118159 where: bonds (distance) C4'-P energy: -59.178 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1364.496525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.496525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.496525 (E_RNA) where: Base-Base interactions energy: -813.969 where: short stacking energy: -345.107 Base-Backbone interact. energy: 0.884 local terms energy: -371.410969 where: bonds (distance) C4'-P energy: -68.975 bonds (distance) P-C4' energy: -64.168 flat angles C4'-P-C4' energy: -75.446 flat angles P-C4'-P energy: -59.283 tors. eta vs tors. theta energy: -103.539 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1341.776883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.776883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.376883 (E_RNA) where: Base-Base interactions energy: -857.427 where: short stacking energy: -343.080 Base-Backbone interact. energy: 0.238 local terms energy: -344.187611 where: bonds (distance) C4'-P energy: -57.362 bonds (distance) P-C4' energy: -54.264 flat angles C4'-P-C4' energy: -80.813 flat angles P-C4'-P energy: -59.469 tors. eta vs tors. theta energy: -92.279 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1303.500037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.500037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.100037 (E_RNA) where: Base-Base interactions energy: -781.262 where: short stacking energy: -309.562 Base-Backbone interact. energy: -1.907 local terms energy: -343.930331 where: bonds (distance) C4'-P energy: -71.644 bonds (distance) P-C4' energy: -57.531 flat angles C4'-P-C4' energy: -76.042 flat angles P-C4'-P energy: -49.548 tors. eta vs tors. theta energy: -89.166 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1202.985714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.985714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.385714 (E_RNA) where: Base-Base interactions energy: -686.740 where: short stacking energy: -292.429 Base-Backbone interact. energy: -2.080 local terms energy: -339.566180 where: bonds (distance) C4'-P energy: -70.706 bonds (distance) P-C4' energy: -69.799 flat angles C4'-P-C4' energy: -63.641 flat angles P-C4'-P energy: -52.454 tors. eta vs tors. theta energy: -82.966 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: 1.100000 Total energy: -1151.948151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.948151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.548151 (E_RNA) where: Base-Base interactions energy: -680.387 where: short stacking energy: -280.118 Base-Backbone interact. energy: -0.974 local terms energy: -303.186695 where: bonds (distance) C4'-P energy: -59.200 bonds (distance) P-C4' energy: -61.139 flat angles C4'-P-C4' energy: -69.188 flat angles P-C4'-P energy: -50.024 tors. eta vs tors. theta energy: -63.636 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1151.273715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.273715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.473715 (E_RNA) where: Base-Base interactions energy: -691.487 where: short stacking energy: -295.539 Base-Backbone interact. energy: -0.017 local terms energy: -313.970064 where: bonds (distance) C4'-P energy: -60.018 bonds (distance) P-C4' energy: -69.947 flat angles C4'-P-C4' energy: -69.782 flat angles P-C4'-P energy: -40.307 tors. eta vs tors. theta energy: -73.915 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1059.513412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.513412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.113412 (E_RNA) where: Base-Base interactions energy: -601.404 where: short stacking energy: -253.094 Base-Backbone interact. energy: -2.265 local terms energy: -279.445230 where: bonds (distance) C4'-P energy: -50.194 bonds (distance) P-C4' energy: -65.229 flat angles C4'-P-C4' energy: -59.181 flat angles P-C4'-P energy: -39.827 tors. eta vs tors. theta energy: -65.014 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -992.479087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.479087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.079087 (E_RNA) where: Base-Base interactions energy: -576.226 where: short stacking energy: -257.931 Base-Backbone interact. energy: -0.751 local terms energy: -239.102691 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -58.159 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -55.634 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -877.962154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.962154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.362154 (E_RNA) where: Base-Base interactions energy: -527.330 where: short stacking energy: -220.606 Base-Backbone interact. energy: 0.086 local terms energy: -248.117946 where: bonds (distance) C4'-P energy: -56.475 bonds (distance) P-C4' energy: -56.835 flat angles C4'-P-C4' energy: -63.977 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -849.168585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.168585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.968585 (E_RNA) where: Base-Base interactions energy: -486.041 where: short stacking energy: -187.301 Base-Backbone interact. energy: 1.803 local terms energy: -231.730410 where: bonds (distance) C4'-P energy: -58.907 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1380.874497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.874497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.874497 (E_RNA) where: Base-Base interactions energy: -838.582 where: short stacking energy: -339.433 Base-Backbone interact. energy: -0.892 local terms energy: -361.400694 where: bonds (distance) C4'-P energy: -72.837 bonds (distance) P-C4' energy: -63.889 flat angles C4'-P-C4' energy: -76.271 flat angles P-C4'-P energy: -44.947 tors. eta vs tors. theta energy: -103.456 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1336.936772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.936772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.336772 (E_RNA) where: Base-Base interactions energy: -853.910 where: short stacking energy: -326.786 Base-Backbone interact. energy: 0.461 local terms energy: -344.887672 where: bonds (distance) C4'-P energy: -63.838 bonds (distance) P-C4' energy: -65.650 flat angles C4'-P-C4' energy: -78.434 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -93.912 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1302.639178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.639178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.239178 (E_RNA) where: Base-Base interactions energy: -786.907 where: short stacking energy: -313.567 Base-Backbone interact. energy: -1.600 local terms energy: -337.732320 where: bonds (distance) C4'-P energy: -69.511 bonds (distance) P-C4' energy: -64.891 flat angles C4'-P-C4' energy: -69.409 flat angles P-C4'-P energy: -46.867 tors. eta vs tors. theta energy: -87.054 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1203.431616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.431616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.031616 (E_RNA) where: Base-Base interactions energy: -716.662 where: short stacking energy: -281.480 Base-Backbone interact. energy: -0.268 local terms energy: -310.100837 where: bonds (distance) C4'-P energy: -62.914 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -65.738 flat angles P-C4'-P energy: -46.009 tors. eta vs tors. theta energy: -80.371 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1143.248564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.248564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.048564 (E_RNA) where: Base-Base interactions energy: -657.146 where: short stacking energy: -265.461 Base-Backbone interact. energy: 1.785 local terms energy: -309.686929 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -65.955 flat angles C4'-P-C4' energy: -64.012 flat angles P-C4'-P energy: -46.791 tors. eta vs tors. theta energy: -68.804 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1201.972276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.972276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.372276 (E_RNA) where: Base-Base interactions energy: -737.424 where: short stacking energy: -298.854 Base-Backbone interact. energy: -1.846 local terms energy: -315.102255 where: bonds (distance) C4'-P energy: -68.874 bonds (distance) P-C4' energy: -55.661 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -50.484 tors. eta vs tors. theta energy: -80.230 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1066.891734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.891734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.491734 (E_RNA) where: Base-Base interactions energy: -608.974 where: short stacking energy: -237.422 Base-Backbone interact. energy: -1.827 local terms energy: -279.690509 where: bonds (distance) C4'-P energy: -59.972 bonds (distance) P-C4' energy: -62.662 flat angles C4'-P-C4' energy: -64.877 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -54.883 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1021.290227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.290227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.890227 (E_RNA) where: Base-Base interactions energy: -555.523 where: short stacking energy: -229.746 Base-Backbone interact. energy: 0.699 local terms energy: -290.066085 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -67.019 flat angles C4'-P-C4' energy: -69.045 flat angles P-C4'-P energy: -45.691 tors. eta vs tors. theta energy: -57.986 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -830.281027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.281027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.081027 (E_RNA) where: Base-Base interactions energy: -485.895 where: short stacking energy: -207.288 Base-Backbone interact. energy: 0.684 local terms energy: -238.870891 where: bonds (distance) C4'-P energy: -60.473 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -48.950 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -863.048038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.048038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.048038 (E_RNA) where: Base-Base interactions energy: -465.802 where: short stacking energy: -189.922 Base-Backbone interact. energy: 5.864 local terms energy: -259.110099 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -65.602 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -46.947 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1389.358118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.358118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.958118 (E_RNA) where: Base-Base interactions energy: -885.341 where: short stacking energy: -338.926 Base-Backbone interact. energy: -4.080 local terms energy: -359.536886 where: bonds (distance) C4'-P energy: -62.619 bonds (distance) P-C4' energy: -68.833 flat angles C4'-P-C4' energy: -78.977 flat angles P-C4'-P energy: -49.802 tors. eta vs tors. theta energy: -99.305 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1365.190779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.190779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.190779 (E_RNA) where: Base-Base interactions energy: -816.913 where: short stacking energy: -337.149 Base-Backbone interact. energy: -0.488 local terms energy: -367.789980 where: bonds (distance) C4'-P energy: -67.796 bonds (distance) P-C4' energy: -66.590 flat angles C4'-P-C4' energy: -75.009 flat angles P-C4'-P energy: -54.300 tors. eta vs tors. theta energy: -104.094 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1317.949867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.949867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.349867 (E_RNA) where: Base-Base interactions energy: -801.885 where: short stacking energy: -321.184 Base-Backbone interact. energy: -2.453 local terms energy: -339.012083 where: bonds (distance) C4'-P energy: -55.700 bonds (distance) P-C4' energy: -66.757 flat angles C4'-P-C4' energy: -66.953 flat angles P-C4'-P energy: -57.533 tors. eta vs tors. theta energy: -92.070 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1218.035762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.035762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.235762 (E_RNA) where: Base-Base interactions energy: -712.112 where: short stacking energy: -279.471 Base-Backbone interact. energy: -1.416 local terms energy: -331.707852 where: bonds (distance) C4'-P energy: -66.479 bonds (distance) P-C4' energy: -69.205 flat angles C4'-P-C4' energy: -65.949 flat angles P-C4'-P energy: -48.389 tors. eta vs tors. theta energy: -81.686 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1142.866269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.866269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.266269 (E_RNA) where: Base-Base interactions energy: -675.349 where: short stacking energy: -261.407 Base-Backbone interact. energy: -0.771 local terms energy: -292.146623 where: bonds (distance) C4'-P energy: -55.583 bonds (distance) P-C4' energy: -61.944 flat angles C4'-P-C4' energy: -71.611 flat angles P-C4'-P energy: -43.724 tors. eta vs tors. theta energy: -59.284 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1151.667568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.667568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.867568 (E_RNA) where: Base-Base interactions energy: -713.795 where: short stacking energy: -273.992 Base-Backbone interact. energy: -2.195 local terms energy: -289.877739 where: bonds (distance) C4'-P energy: -58.431 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -66.100 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -78.674 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1050.087141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.087141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.687141 (E_RNA) where: Base-Base interactions energy: -577.296 where: short stacking energy: -245.046 Base-Backbone interact. energy: -0.225 local terms energy: -296.166634 where: bonds (distance) C4'-P energy: -54.472 bonds (distance) P-C4' energy: -67.640 flat angles C4'-P-C4' energy: -67.372 flat angles P-C4'-P energy: -51.955 tors. eta vs tors. theta energy: -54.728 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1007.475997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.475997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.275997 (E_RNA) where: Base-Base interactions energy: -560.548 where: short stacking energy: -241.879 Base-Backbone interact. energy: 0.397 local terms energy: -269.124883 where: bonds (distance) C4'-P energy: -61.249 bonds (distance) P-C4' energy: -67.639 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -55.513 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -885.991907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.991907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.391907 (E_RNA) where: Base-Base interactions energy: -502.141 where: short stacking energy: -205.355 Base-Backbone interact. energy: 1.060 local terms energy: -246.309983 where: bonds (distance) C4'-P energy: -55.368 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -63.446 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -795.559818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.559818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.359818 (E_RNA) where: Base-Base interactions energy: -471.385 where: short stacking energy: -186.031 Base-Backbone interact. energy: -1.209 local terms energy: -207.766260 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -51.649 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1372.943785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.943785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.743785 (E_RNA) where: Base-Base interactions energy: -872.022 where: short stacking energy: -337.164 Base-Backbone interact. energy: 0.097 local terms energy: -358.818460 where: bonds (distance) C4'-P energy: -77.329 bonds (distance) P-C4' energy: -65.130 flat angles C4'-P-C4' energy: -79.915 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -98.214 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1334.534573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.534573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.334573 (E_RNA) where: Base-Base interactions energy: -807.151 where: short stacking energy: -329.223 Base-Backbone interact. energy: -2.472 local terms energy: -346.710885 where: bonds (distance) C4'-P energy: -70.239 bonds (distance) P-C4' energy: -66.601 flat angles C4'-P-C4' energy: -78.550 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -88.293 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1322.206423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.206423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.606423 (E_RNA) where: Base-Base interactions energy: -787.705 where: short stacking energy: -326.843 Base-Backbone interact. energy: -0.116 local terms energy: -359.786160 where: bonds (distance) C4'-P energy: -77.533 bonds (distance) P-C4' energy: -64.586 flat angles C4'-P-C4' energy: -79.424 flat angles P-C4'-P energy: -40.064 tors. eta vs tors. theta energy: -98.179 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1234.053671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.053671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.653671 (E_RNA) where: Base-Base interactions energy: -737.014 where: short stacking energy: -286.723 Base-Backbone interact. energy: -0.996 local terms energy: -319.643398 where: bonds (distance) C4'-P energy: -57.732 bonds (distance) P-C4' energy: -59.035 flat angles C4'-P-C4' energy: -74.079 flat angles P-C4'-P energy: -47.874 tors. eta vs tors. theta energy: -80.924 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1130.798101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.798101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.598101 (E_RNA) where: Base-Base interactions energy: -676.378 where: short stacking energy: -269.682 Base-Backbone interact. energy: 2.339 local terms energy: -287.559200 where: bonds (distance) C4'-P energy: -57.713 bonds (distance) P-C4' energy: -56.591 flat angles C4'-P-C4' energy: -60.004 flat angles P-C4'-P energy: -50.133 tors. eta vs tors. theta energy: -63.118 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1125.549685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.549685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.949685 (E_RNA) where: Base-Base interactions energy: -676.059 where: short stacking energy: -270.572 Base-Backbone interact. energy: 1.410 local terms energy: -303.300317 where: bonds (distance) C4'-P energy: -62.823 bonds (distance) P-C4' energy: -64.120 flat angles C4'-P-C4' energy: -69.873 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -70.915 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1041.084692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.084692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.684692 (E_RNA) where: Base-Base interactions energy: -583.226 where: short stacking energy: -227.506 Base-Backbone interact. energy: 0.399 local terms energy: -290.858313 where: bonds (distance) C4'-P energy: -63.323 bonds (distance) P-C4' energy: -63.399 flat angles C4'-P-C4' energy: -66.231 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -61.278 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -972.699854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.699854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.699854 (E_RNA) where: Base-Base interactions energy: -542.923 where: short stacking energy: -221.381 Base-Backbone interact. energy: -3.443 local terms energy: -255.334080 where: bonds (distance) C4'-P energy: -54.438 bonds (distance) P-C4' energy: -59.606 flat angles C4'-P-C4' energy: -63.142 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -904.763070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.763070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.963070 (E_RNA) where: Base-Base interactions energy: -514.931 where: short stacking energy: -205.378 Base-Backbone interact. energy: -1.159 local terms energy: -251.873378 where: bonds (distance) C4'-P energy: -56.541 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -55.527 flat angles P-C4'-P energy: -49.006 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -815.733623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.733623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.533623 (E_RNA) where: Base-Base interactions energy: -459.849 where: short stacking energy: -190.460 Base-Backbone interact. energy: 0.893 local terms energy: -241.577965 where: bonds (distance) C4'-P energy: -60.042 bonds (distance) P-C4' energy: -66.821 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -30.006 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1370.929798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.929798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.929798 (E_RNA) where: Base-Base interactions energy: -863.483 where: short stacking energy: -335.340 Base-Backbone interact. energy: -1.971 local terms energy: -361.475660 where: bonds (distance) C4'-P energy: -64.731 bonds (distance) P-C4' energy: -67.875 flat angles C4'-P-C4' energy: -81.266 flat angles P-C4'-P energy: -54.237 tors. eta vs tors. theta energy: -93.367 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1342.446291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.446291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.446291 (E_RNA) where: Base-Base interactions energy: -810.474 where: short stacking energy: -329.861 Base-Backbone interact. energy: -3.243 local terms energy: -348.729547 where: bonds (distance) C4'-P energy: -62.756 bonds (distance) P-C4' energy: -63.540 flat angles C4'-P-C4' energy: -77.337 flat angles P-C4'-P energy: -47.623 tors. eta vs tors. theta energy: -97.473 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1300.903071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.903071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.703071 (E_RNA) where: Base-Base interactions energy: -785.866 where: short stacking energy: -325.690 Base-Backbone interact. energy: 2.522 local terms energy: -339.358946 where: bonds (distance) C4'-P energy: -58.593 bonds (distance) P-C4' energy: -64.687 flat angles C4'-P-C4' energy: -73.053 flat angles P-C4'-P energy: -48.791 tors. eta vs tors. theta energy: -94.234 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1199.270589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.270589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.070589 (E_RNA) where: Base-Base interactions energy: -705.150 where: short stacking energy: -295.958 Base-Backbone interact. energy: -1.226 local terms energy: -314.694645 where: bonds (distance) C4'-P energy: -64.956 bonds (distance) P-C4' energy: -55.515 flat angles C4'-P-C4' energy: -66.958 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -79.001 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1168.182909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.182909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.982909 (E_RNA) where: Base-Base interactions energy: -721.747 where: short stacking energy: -289.526 Base-Backbone interact. energy: -2.266 local terms energy: -301.970155 where: bonds (distance) C4'-P energy: -62.297 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -59.630 flat angles P-C4'-P energy: -49.816 tors. eta vs tors. theta energy: -79.222 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1084.127936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.127936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.327936 (E_RNA) where: Base-Base interactions energy: -595.983 where: short stacking energy: -243.735 Base-Backbone interact. energy: -0.900 local terms energy: -314.444634 where: bonds (distance) C4'-P energy: -68.213 bonds (distance) P-C4' energy: -67.318 flat angles C4'-P-C4' energy: -78.004 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -60.640 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1046.428143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.428143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.028143 (E_RNA) where: Base-Base interactions energy: -597.150 where: short stacking energy: -250.211 Base-Backbone interact. energy: 3.154 local terms energy: -276.031765 where: bonds (distance) C4'-P energy: -68.913 bonds (distance) P-C4' energy: -58.787 flat angles C4'-P-C4' energy: -55.683 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -54.300 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1000.870618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.870618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.870618 (E_RNA) where: Base-Base interactions energy: -570.456 where: short stacking energy: -218.891 Base-Backbone interact. energy: 0.590 local terms energy: -260.003893 where: bonds (distance) C4'-P energy: -62.225 bonds (distance) P-C4' energy: -55.172 flat angles C4'-P-C4' energy: -56.623 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -928.690627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.690627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.890627 (E_RNA) where: Base-Base interactions energy: -521.617 where: short stacking energy: -220.919 Base-Backbone interact. energy: -1.406 local terms energy: -268.867560 where: bonds (distance) C4'-P energy: -62.781 bonds (distance) P-C4' energy: -63.251 flat angles C4'-P-C4' energy: -59.455 flat angles P-C4'-P energy: -38.025 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -799.547513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.547513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.147513 (E_RNA) where: Base-Base interactions energy: -434.856 where: short stacking energy: -185.442 Base-Backbone interact. energy: 1.976 local terms energy: -253.267907 where: bonds (distance) C4'-P energy: -57.450 bonds (distance) P-C4' energy: -63.257 flat angles C4'-P-C4' energy: -58.812 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1369.024934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.024934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.224934 (E_RNA) where: Base-Base interactions energy: -863.289 where: short stacking energy: -358.175 Base-Backbone interact. energy: -0.773 local terms energy: -359.163679 where: bonds (distance) C4'-P energy: -64.903 bonds (distance) P-C4' energy: -60.524 flat angles C4'-P-C4' energy: -81.333 flat angles P-C4'-P energy: -55.688 tors. eta vs tors. theta energy: -96.715 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1344.970887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.970887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.970887 (E_RNA) where: Base-Base interactions energy: -819.201 where: short stacking energy: -325.906 Base-Backbone interact. energy: -4.155 local terms energy: -350.614071 where: bonds (distance) C4'-P energy: -71.871 bonds (distance) P-C4' energy: -69.930 flat angles C4'-P-C4' energy: -71.264 flat angles P-C4'-P energy: -48.305 tors. eta vs tors. theta energy: -89.244 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1301.814075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.814075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.214075 (E_RNA) where: Base-Base interactions energy: -766.866 where: short stacking energy: -307.094 Base-Backbone interact. energy: -0.725 local terms energy: -359.622746 where: bonds (distance) C4'-P energy: -61.217 bonds (distance) P-C4' energy: -71.414 flat angles C4'-P-C4' energy: -84.603 flat angles P-C4'-P energy: -51.287 tors. eta vs tors. theta energy: -91.101 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1194.721946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.721946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.721946 (E_RNA) where: Base-Base interactions energy: -714.624 where: short stacking energy: -291.483 Base-Backbone interact. energy: -2.086 local terms energy: -334.011781 where: bonds (distance) C4'-P energy: -72.656 bonds (distance) P-C4' energy: -67.256 flat angles C4'-P-C4' energy: -75.087 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -77.443 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1177.121417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.121417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.721417 (E_RNA) where: Base-Base interactions energy: -688.484 where: short stacking energy: -295.026 Base-Backbone interact. energy: -1.764 local terms energy: -310.472837 where: bonds (distance) C4'-P energy: -63.633 bonds (distance) P-C4' energy: -58.452 flat angles C4'-P-C4' energy: -69.778 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -81.654 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1067.919542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.919542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.919542 (E_RNA) where: Base-Base interactions energy: -625.518 where: short stacking energy: -236.585 Base-Backbone interact. energy: 1.373 local terms energy: -272.774071 where: bonds (distance) C4'-P energy: -53.683 bonds (distance) P-C4' energy: -65.163 flat angles C4'-P-C4' energy: -65.092 flat angles P-C4'-P energy: -40.526 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1042.664582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.664582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.464582 (E_RNA) where: Base-Base interactions energy: -573.421 where: short stacking energy: -225.600 Base-Backbone interact. energy: -1.469 local terms energy: -289.575252 where: bonds (distance) C4'-P energy: -57.916 bonds (distance) P-C4' energy: -71.440 flat angles C4'-P-C4' energy: -65.823 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -58.363 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -987.951891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.951891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.351891 (E_RNA) where: Base-Base interactions energy: -573.202 where: short stacking energy: -227.624 Base-Backbone interact. energy: -0.668 local terms energy: -239.482015 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -62.070 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -879.116937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.116937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.516937 (E_RNA) where: Base-Base interactions energy: -477.017 where: short stacking energy: -188.387 Base-Backbone interact. energy: -2.100 local terms energy: -261.400600 where: bonds (distance) C4'-P energy: -55.760 bonds (distance) P-C4' energy: -64.497 flat angles C4'-P-C4' energy: -68.710 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -808.297832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.297832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.097832 (E_RNA) where: Base-Base interactions energy: -455.518 where: short stacking energy: -186.384 Base-Backbone interact. energy: 2.381 local terms energy: -239.961079 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -59.650 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1383.231871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.231871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.031871 (E_RNA) where: Base-Base interactions energy: -867.058 where: short stacking energy: -344.738 Base-Backbone interact. energy: -0.424 local terms energy: -373.549371 where: bonds (distance) C4'-P energy: -69.082 bonds (distance) P-C4' energy: -67.702 flat angles C4'-P-C4' energy: -74.384 flat angles P-C4'-P energy: -56.504 tors. eta vs tors. theta energy: -105.877 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1345.583060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.583060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.583060 (E_RNA) where: Base-Base interactions energy: -818.791 where: short stacking energy: -326.967 Base-Backbone interact. energy: -0.614 local terms energy: -346.178304 where: bonds (distance) C4'-P energy: -60.729 bonds (distance) P-C4' energy: -72.039 flat angles C4'-P-C4' energy: -74.889 flat angles P-C4'-P energy: -44.095 tors. eta vs tors. theta energy: -94.426 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1243.836492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.836492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.436492 (E_RNA) where: Base-Base interactions energy: -784.612 where: short stacking energy: -343.075 Base-Backbone interact. energy: 0.427 local terms energy: -310.251515 where: bonds (distance) C4'-P energy: -63.523 bonds (distance) P-C4' energy: -59.731 flat angles C4'-P-C4' energy: -65.648 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -83.570 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1274.160642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.160642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.360642 (E_RNA) where: Base-Base interactions energy: -754.929 where: short stacking energy: -308.868 Base-Backbone interact. energy: -1.623 local terms energy: -344.808850 where: bonds (distance) C4'-P energy: -57.404 bonds (distance) P-C4' energy: -65.564 flat angles C4'-P-C4' energy: -76.912 flat angles P-C4'-P energy: -47.251 tors. eta vs tors. theta energy: -97.678 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1197.543939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.543939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.943939 (E_RNA) where: Base-Base interactions energy: -691.518 where: short stacking energy: -289.215 Base-Backbone interact. energy: -1.738 local terms energy: -329.687505 where: bonds (distance) C4'-P energy: -63.230 bonds (distance) P-C4' energy: -64.201 flat angles C4'-P-C4' energy: -71.606 flat angles P-C4'-P energy: -44.310 tors. eta vs tors. theta energy: -86.341 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1106.283282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.283282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.683282 (E_RNA) where: Base-Base interactions energy: -622.606 where: short stacking energy: -229.092 Base-Backbone interact. energy: -2.642 local terms energy: -306.434985 where: bonds (distance) C4'-P energy: -67.984 bonds (distance) P-C4' energy: -66.063 flat angles C4'-P-C4' energy: -64.051 flat angles P-C4'-P energy: -49.803 tors. eta vs tors. theta energy: -58.535 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1025.329152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.329152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.729152 (E_RNA) where: Base-Base interactions energy: -575.595 where: short stacking energy: -242.011 Base-Backbone interact. energy: 2.423 local terms energy: -277.557039 where: bonds (distance) C4'-P energy: -55.351 bonds (distance) P-C4' energy: -62.277 flat angles C4'-P-C4' energy: -73.769 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1040.071715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.071715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.671715 (E_RNA) where: Base-Base interactions energy: -581.018 where: short stacking energy: -233.422 Base-Backbone interact. energy: -2.583 local terms energy: -280.070757 where: bonds (distance) C4'-P energy: -64.116 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -64.405 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -62.036 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -918.575824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.575824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.375824 (E_RNA) where: Base-Base interactions energy: -543.816 where: short stacking energy: -212.426 Base-Backbone interact. energy: -1.035 local terms energy: -240.524456 where: bonds (distance) C4'-P energy: -52.954 bonds (distance) P-C4' energy: -58.892 flat angles C4'-P-C4' energy: -65.298 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -848.476317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.476317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.676317 (E_RNA) where: Base-Base interactions energy: -496.667 where: short stacking energy: -183.892 Base-Backbone interact. energy: -2.098 local terms energy: -239.911619 where: bonds (distance) C4'-P energy: -56.251 bonds (distance) P-C4' energy: -60.374 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1371.866699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.866699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.466699 (E_RNA) where: Base-Base interactions energy: -854.369 where: short stacking energy: -342.244 Base-Backbone interact. energy: -2.557 local terms energy: -374.541041 where: bonds (distance) C4'-P energy: -70.486 bonds (distance) P-C4' energy: -74.908 flat angles C4'-P-C4' energy: -76.400 flat angles P-C4'-P energy: -53.896 tors. eta vs tors. theta energy: -98.852 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1315.938266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.938266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.738266 (E_RNA) where: Base-Base interactions energy: -779.533 where: short stacking energy: -323.164 Base-Backbone interact. energy: 1.352 local terms energy: -359.557145 where: bonds (distance) C4'-P energy: -60.442 bonds (distance) P-C4' energy: -69.072 flat angles C4'-P-C4' energy: -80.879 flat angles P-C4'-P energy: -56.234 tors. eta vs tors. theta energy: -92.930 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1242.802729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.802729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.402729 (E_RNA) where: Base-Base interactions energy: -781.147 where: short stacking energy: -303.411 Base-Backbone interact. energy: -1.196 local terms energy: -311.059827 where: bonds (distance) C4'-P energy: -54.888 bonds (distance) P-C4' energy: -65.301 flat angles C4'-P-C4' energy: -66.385 flat angles P-C4'-P energy: -45.393 tors. eta vs tors. theta energy: -79.092 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1272.924814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.924814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.924814 (E_RNA) where: Base-Base interactions energy: -755.813 where: short stacking energy: -299.555 Base-Backbone interact. energy: -0.574 local terms energy: -336.537894 where: bonds (distance) C4'-P energy: -61.588 bonds (distance) P-C4' energy: -65.619 flat angles C4'-P-C4' energy: -75.231 flat angles P-C4'-P energy: -47.008 tors. eta vs tors. theta energy: -87.092 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1174.049283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.049283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.449283 (E_RNA) where: Base-Base interactions energy: -685.090 where: short stacking energy: -260.045 Base-Backbone interact. energy: -1.649 local terms energy: -312.711008 where: bonds (distance) C4'-P energy: -60.511 bonds (distance) P-C4' energy: -73.656 flat angles C4'-P-C4' energy: -63.083 flat angles P-C4'-P energy: -48.009 tors. eta vs tors. theta energy: -67.452 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1123.578295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.578295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.178295 (E_RNA) where: Base-Base interactions energy: -660.975 where: short stacking energy: -273.682 Base-Backbone interact. energy: -2.241 local terms energy: -283.962652 where: bonds (distance) C4'-P energy: -59.510 bonds (distance) P-C4' energy: -53.383 flat angles C4'-P-C4' energy: -61.254 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -70.768 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1054.124329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.124329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.924329 (E_RNA) where: Base-Base interactions energy: -598.395 where: short stacking energy: -235.135 Base-Backbone interact. energy: 4.586 local terms energy: -282.115260 where: bonds (distance) C4'-P energy: -60.226 bonds (distance) P-C4' energy: -70.096 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -43.537 tors. eta vs tors. theta energy: -55.022 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1033.071067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.071067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.671067 (E_RNA) where: Base-Base interactions energy: -568.543 where: short stacking energy: -242.057 Base-Backbone interact. energy: -0.629 local terms energy: -287.499465 where: bonds (distance) C4'-P energy: -54.449 bonds (distance) P-C4' energy: -62.096 flat angles C4'-P-C4' energy: -60.636 flat angles P-C4'-P energy: -41.133 tors. eta vs tors. theta energy: -69.185 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -910.865030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.865030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.465030 (E_RNA) where: Base-Base interactions energy: -514.150 where: short stacking energy: -197.440 Base-Backbone interact. energy: -0.251 local terms energy: -256.064331 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -59.804 flat angles C4'-P-C4' energy: -64.551 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -801.988715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.988715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.388715 (E_RNA) where: Base-Base interactions energy: -464.800 where: short stacking energy: -182.996 Base-Backbone interact. energy: 2.627 local terms energy: -228.215982 where: bonds (distance) C4'-P energy: -63.121 bonds (distance) P-C4' energy: -56.099 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -29.419 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1369.500685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.500685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.100685 (E_RNA) where: Base-Base interactions energy: -881.945 where: short stacking energy: -339.364 Base-Backbone interact. energy: -0.844 local terms energy: -346.311812 where: bonds (distance) C4'-P energy: -72.449 bonds (distance) P-C4' energy: -66.166 flat angles C4'-P-C4' energy: -73.833 flat angles P-C4'-P energy: -45.858 tors. eta vs tors. theta energy: -88.005 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1319.977557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.977557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.977557 (E_RNA) where: Base-Base interactions energy: -796.547 where: short stacking energy: -320.746 Base-Backbone interact. energy: -1.653 local terms energy: -341.777905 where: bonds (distance) C4'-P energy: -55.118 bonds (distance) P-C4' energy: -70.208 flat angles C4'-P-C4' energy: -75.276 flat angles P-C4'-P energy: -51.725 tors. eta vs tors. theta energy: -89.451 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1281.827637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.827637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.627637 (E_RNA) where: Base-Base interactions energy: -772.900 where: short stacking energy: -312.384 Base-Backbone interact. energy: 0.944 local terms energy: -331.671591 where: bonds (distance) C4'-P energy: -60.715 bonds (distance) P-C4' energy: -64.193 flat angles C4'-P-C4' energy: -74.252 flat angles P-C4'-P energy: -40.279 tors. eta vs tors. theta energy: -92.233 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1273.276673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.276673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.076673 (E_RNA) where: Base-Base interactions energy: -815.325 where: short stacking energy: -313.150 Base-Backbone interact. energy: -0.674 local terms energy: -306.077589 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -69.580 flat angles C4'-P-C4' energy: -61.232 flat angles P-C4'-P energy: -43.861 tors. eta vs tors. theta energy: -83.374 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1170.250880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.250880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.850880 (E_RNA) where: Base-Base interactions energy: -683.835 where: short stacking energy: -283.749 Base-Backbone interact. energy: -1.041 local terms energy: -308.975522 where: bonds (distance) C4'-P energy: -61.684 bonds (distance) P-C4' energy: -71.171 flat angles C4'-P-C4' energy: -66.682 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -72.639 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1159.398123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.398123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.198123 (E_RNA) where: Base-Base interactions energy: -680.336 where: short stacking energy: -283.644 Base-Backbone interact. energy: -1.098 local terms energy: -299.764255 where: bonds (distance) C4'-P energy: -52.586 bonds (distance) P-C4' energy: -53.520 flat angles C4'-P-C4' energy: -65.314 flat angles P-C4'-P energy: -48.294 tors. eta vs tors. theta energy: -80.050 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1051.958665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.958665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.358665 (E_RNA) where: Base-Base interactions energy: -577.505 where: short stacking energy: -244.492 Base-Backbone interact. energy: -0.858 local terms energy: -298.995501 where: bonds (distance) C4'-P energy: -60.307 bonds (distance) P-C4' energy: -55.834 flat angles C4'-P-C4' energy: -71.695 flat angles P-C4'-P energy: -46.905 tors. eta vs tors. theta energy: -64.254 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1016.236447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.236447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.636447 (E_RNA) where: Base-Base interactions energy: -573.200 where: short stacking energy: -260.679 Base-Backbone interact. energy: 1.662 local terms energy: -270.097801 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -62.021 flat angles C4'-P-C4' energy: -62.449 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -64.408 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -920.962555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.962555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.962555 (E_RNA) where: Base-Base interactions energy: -536.687 where: short stacking energy: -226.828 Base-Backbone interact. energy: -1.918 local terms energy: -247.357450 where: bonds (distance) C4'-P energy: -52.469 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -64.013 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -802.026867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.026867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.226867 (E_RNA) where: Base-Base interactions energy: -465.766 where: short stacking energy: -189.445 Base-Backbone interact. energy: 0.727 local terms energy: -227.187856 where: bonds (distance) C4'-P energy: -63.983 bonds (distance) P-C4' energy: -61.817 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -30.018 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1359.774443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.774443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.774443 (E_RNA) where: Base-Base interactions energy: -854.206 where: short stacking energy: -330.073 Base-Backbone interact. energy: -0.826 local terms energy: -360.742859 where: bonds (distance) C4'-P energy: -73.206 bonds (distance) P-C4' energy: -73.937 flat angles C4'-P-C4' energy: -76.339 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -93.946 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1328.479769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.479769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.279769 (E_RNA) where: Base-Base interactions energy: -801.202 where: short stacking energy: -342.333 Base-Backbone interact. energy: -1.107 local terms energy: -347.970899 where: bonds (distance) C4'-P energy: -70.545 bonds (distance) P-C4' energy: -62.630 flat angles C4'-P-C4' energy: -72.666 flat angles P-C4'-P energy: -45.884 tors. eta vs tors. theta energy: -96.246 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1330.285291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.285291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.285291 (E_RNA) where: Base-Base interactions energy: -816.925 where: short stacking energy: -319.929 Base-Backbone interact. energy: 0.564 local terms energy: -333.923971 where: bonds (distance) C4'-P energy: -59.625 bonds (distance) P-C4' energy: -70.248 flat angles C4'-P-C4' energy: -70.292 flat angles P-C4'-P energy: -45.987 tors. eta vs tors. theta energy: -87.771 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1253.904505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.904505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.504505 (E_RNA) where: Base-Base interactions energy: -763.908 where: short stacking energy: -303.904 Base-Backbone interact. energy: -1.500 local terms energy: -339.096628 where: bonds (distance) C4'-P energy: -66.942 bonds (distance) P-C4' energy: -62.002 flat angles C4'-P-C4' energy: -73.097 flat angles P-C4'-P energy: -53.960 tors. eta vs tors. theta energy: -83.095 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1145.767054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.767054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.367054 (E_RNA) where: Base-Base interactions energy: -652.388 where: short stacking energy: -272.787 Base-Backbone interact. energy: -1.677 local terms energy: -315.302255 where: bonds (distance) C4'-P energy: -65.783 bonds (distance) P-C4' energy: -76.427 flat angles C4'-P-C4' energy: -74.373 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -66.248 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1161.147757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.147757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.547757 (E_RNA) where: Base-Base interactions energy: -699.223 where: short stacking energy: -282.640 Base-Backbone interact. energy: 5.613 local terms energy: -292.937403 where: bonds (distance) C4'-P energy: -55.668 bonds (distance) P-C4' energy: -64.639 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -41.881 tors. eta vs tors. theta energy: -76.197 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1037.619410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.619410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.219410 (E_RNA) where: Base-Base interactions energy: -571.985 where: short stacking energy: -227.019 Base-Backbone interact. energy: 5.254 local terms energy: -294.488058 where: bonds (distance) C4'-P energy: -66.460 bonds (distance) P-C4' energy: -65.550 flat angles C4'-P-C4' energy: -69.544 flat angles P-C4'-P energy: -39.428 tors. eta vs tors. theta energy: -53.506 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1007.484063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.484063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.284063 (E_RNA) where: Base-Base interactions energy: -562.430 where: short stacking energy: -226.752 Base-Backbone interact. energy: -1.229 local terms energy: -265.625381 where: bonds (distance) C4'-P energy: -56.654 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -59.536 flat angles P-C4'-P energy: -49.634 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -912.884386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.884386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.684386 (E_RNA) where: Base-Base interactions energy: -524.698 where: short stacking energy: -198.218 Base-Backbone interact. energy: -0.718 local terms energy: -245.267989 where: bonds (distance) C4'-P energy: -52.908 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -62.797 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -838.150193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.150193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.750193 (E_RNA) where: Base-Base interactions energy: -488.816 where: short stacking energy: -209.352 Base-Backbone interact. energy: -1.277 local terms energy: -234.657217 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -58.759 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1352.125090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.125090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.925090 (E_RNA) where: Base-Base interactions energy: -846.932 where: short stacking energy: -335.361 Base-Backbone interact. energy: -1.398 local terms energy: -361.595829 where: bonds (distance) C4'-P energy: -72.681 bonds (distance) P-C4' energy: -65.641 flat angles C4'-P-C4' energy: -79.924 flat angles P-C4'-P energy: -52.595 tors. eta vs tors. theta energy: -90.754 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1323.519967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.519967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.519967 (E_RNA) where: Base-Base interactions energy: -807.788 where: short stacking energy: -341.312 Base-Backbone interact. energy: -1.195 local terms energy: -334.536336 where: bonds (distance) C4'-P energy: -56.214 bonds (distance) P-C4' energy: -66.785 flat angles C4'-P-C4' energy: -71.097 flat angles P-C4'-P energy: -43.181 tors. eta vs tors. theta energy: -97.259 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1338.460311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.460311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.260311 (E_RNA) where: Base-Base interactions energy: -802.613 where: short stacking energy: -321.342 Base-Backbone interact. energy: -0.660 local terms energy: -356.987424 where: bonds (distance) C4'-P energy: -57.932 bonds (distance) P-C4' energy: -68.263 flat angles C4'-P-C4' energy: -79.752 flat angles P-C4'-P energy: -57.436 tors. eta vs tors. theta energy: -93.603 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1230.770339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.770339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.370339 (E_RNA) where: Base-Base interactions energy: -758.701 where: short stacking energy: -302.987 Base-Backbone interact. energy: 0.831 local terms energy: -323.500276 where: bonds (distance) C4'-P energy: -58.611 bonds (distance) P-C4' energy: -62.630 flat angles C4'-P-C4' energy: -74.668 flat angles P-C4'-P energy: -44.961 tors. eta vs tors. theta energy: -82.630 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1220.037794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.037794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.437794 (E_RNA) where: Base-Base interactions energy: -732.872 where: short stacking energy: -302.904 Base-Backbone interact. energy: 0.314 local terms energy: -312.879902 where: bonds (distance) C4'-P energy: -72.931 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -63.710 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -86.657 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1122.463970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.463970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.263970 (E_RNA) where: Base-Base interactions energy: -673.578 where: short stacking energy: -266.420 Base-Backbone interact. energy: 1.619 local terms energy: -272.304983 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -63.177 flat angles C4'-P-C4' energy: -58.312 flat angles P-C4'-P energy: -45.779 tors. eta vs tors. theta energy: -58.019 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1033.846493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.846493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.246493 (E_RNA) where: Base-Base interactions energy: -600.403 where: short stacking energy: -230.842 Base-Backbone interact. energy: 1.163 local terms energy: -260.005670 where: bonds (distance) C4'-P energy: -57.879 bonds (distance) P-C4' energy: -61.291 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -41.756 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1064.672032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.672032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.072032 (E_RNA) where: Base-Base interactions energy: -598.730 where: short stacking energy: -255.257 Base-Backbone interact. energy: 0.203 local terms energy: -291.544606 where: bonds (distance) C4'-P energy: -65.135 bonds (distance) P-C4' energy: -59.892 flat angles C4'-P-C4' energy: -62.280 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -65.490 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -896.282754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.282754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.282754 (E_RNA) where: Base-Base interactions energy: -534.077 where: short stacking energy: -206.806 Base-Backbone interact. energy: -0.800 local terms energy: -253.406326 where: bonds (distance) C4'-P energy: -54.589 bonds (distance) P-C4' energy: -64.231 flat angles C4'-P-C4' energy: -54.416 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -823.973853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.973853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.373853 (E_RNA) where: Base-Base interactions energy: -466.579 where: short stacking energy: -187.387 Base-Backbone interact. energy: -0.605 local terms energy: -218.190241 where: bonds (distance) C4'-P energy: -63.818 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -49.715 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1352.681179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.681179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.681179 (E_RNA) where: Base-Base interactions energy: -868.200 where: short stacking energy: -333.844 Base-Backbone interact. energy: 0.811 local terms energy: -341.291788 where: bonds (distance) C4'-P energy: -69.818 bonds (distance) P-C4' energy: -66.112 flat angles C4'-P-C4' energy: -68.443 flat angles P-C4'-P energy: -44.300 tors. eta vs tors. theta energy: -92.620 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1338.028483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.028483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.028483 (E_RNA) where: Base-Base interactions energy: -807.627 where: short stacking energy: -330.014 Base-Backbone interact. energy: -0.733 local terms energy: -349.668165 where: bonds (distance) C4'-P energy: -66.163 bonds (distance) P-C4' energy: -61.966 flat angles C4'-P-C4' energy: -74.841 flat angles P-C4'-P energy: -48.661 tors. eta vs tors. theta energy: -98.037 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1312.733190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.733190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.333190 (E_RNA) where: Base-Base interactions energy: -798.301 where: short stacking energy: -331.071 Base-Backbone interact. energy: 1.459 local terms energy: -339.491431 where: bonds (distance) C4'-P energy: -67.050 bonds (distance) P-C4' energy: -58.360 flat angles C4'-P-C4' energy: -73.922 flat angles P-C4'-P energy: -49.717 tors. eta vs tors. theta energy: -90.443 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1247.578584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.578584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.178584 (E_RNA) where: Base-Base interactions energy: -760.603 where: short stacking energy: -305.481 Base-Backbone interact. energy: -0.447 local terms energy: -310.128508 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -56.441 flat angles C4'-P-C4' energy: -67.595 flat angles P-C4'-P energy: -51.565 tors. eta vs tors. theta energy: -80.251 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1198.095090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.095090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.895090 (E_RNA) where: Base-Base interactions energy: -724.146 where: short stacking energy: -301.694 Base-Backbone interact. energy: 0.433 local terms energy: -323.182062 where: bonds (distance) C4'-P energy: -68.054 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -67.159 flat angles P-C4'-P energy: -40.063 tors. eta vs tors. theta energy: -91.255 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1129.951736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.951736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.351736 (E_RNA) where: Base-Base interactions energy: -669.198 where: short stacking energy: -257.912 Base-Backbone interact. energy: 1.562 local terms energy: -287.716190 where: bonds (distance) C4'-P energy: -55.141 bonds (distance) P-C4' energy: -61.174 flat angles C4'-P-C4' energy: -60.294 flat angles P-C4'-P energy: -43.364 tors. eta vs tors. theta energy: -67.743 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -1038.438012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.438012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.238012 (E_RNA) where: Base-Base interactions energy: -592.442 where: short stacking energy: -239.313 Base-Backbone interact. energy: -0.233 local terms energy: -267.563167 where: bonds (distance) C4'-P energy: -55.146 bonds (distance) P-C4' energy: -61.030 flat angles C4'-P-C4' energy: -60.210 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -55.260 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1052.930996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.930996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.930996 (E_RNA) where: Base-Base interactions energy: -587.914 where: short stacking energy: -247.861 Base-Backbone interact. energy: -0.781 local terms energy: -284.236173 where: bonds (distance) C4'-P energy: -56.984 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -64.372 flat angles P-C4'-P energy: -51.995 tors. eta vs tors. theta energy: -59.440 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -853.226372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.226372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.426372 (E_RNA) where: Base-Base interactions energy: -481.511 where: short stacking energy: -204.825 Base-Backbone interact. energy: 1.519 local terms energy: -263.434252 where: bonds (distance) C4'-P energy: -59.662 bonds (distance) P-C4' energy: -57.864 flat angles C4'-P-C4' energy: -65.590 flat angles P-C4'-P energy: -42.135 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -870.013255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.013255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.413255 (E_RNA) where: Base-Base interactions energy: -496.637 where: short stacking energy: -222.126 Base-Backbone interact. energy: -0.503 local terms energy: -234.272810 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1363.933251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.933251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.133251 (E_RNA) where: Base-Base interactions energy: -850.874 where: short stacking energy: -336.050 Base-Backbone interact. energy: -2.526 local terms energy: -364.733177 where: bonds (distance) C4'-P energy: -69.531 bonds (distance) P-C4' energy: -72.857 flat angles C4'-P-C4' energy: -77.947 flat angles P-C4'-P energy: -48.101 tors. eta vs tors. theta energy: -96.297 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1345.739557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.739557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.339557 (E_RNA) where: Base-Base interactions energy: -808.360 where: short stacking energy: -335.478 Base-Backbone interact. energy: -0.838 local terms energy: -360.142063 where: bonds (distance) C4'-P energy: -58.298 bonds (distance) P-C4' energy: -66.862 flat angles C4'-P-C4' energy: -78.196 flat angles P-C4'-P energy: -57.353 tors. eta vs tors. theta energy: -99.433 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1274.672656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.672656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.472656 (E_RNA) where: Base-Base interactions energy: -762.651 where: short stacking energy: -322.321 Base-Backbone interact. energy: -1.506 local terms energy: -332.315255 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -70.407 flat angles C4'-P-C4' energy: -76.512 flat angles P-C4'-P energy: -46.811 tors. eta vs tors. theta energy: -86.744 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1257.063998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.063998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.063998 (E_RNA) where: Base-Base interactions energy: -747.228 where: short stacking energy: -309.839 Base-Backbone interact. energy: 1.605 local terms energy: -331.440310 where: bonds (distance) C4'-P energy: -63.574 bonds (distance) P-C4' energy: -61.175 flat angles C4'-P-C4' energy: -69.664 flat angles P-C4'-P energy: -50.068 tors. eta vs tors. theta energy: -86.959 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1184.942989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.942989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.542989 (E_RNA) where: Base-Base interactions energy: -726.797 where: short stacking energy: -307.555 Base-Backbone interact. energy: -1.322 local terms energy: -307.424672 where: bonds (distance) C4'-P energy: -48.884 bonds (distance) P-C4' energy: -55.142 flat angles C4'-P-C4' energy: -68.178 flat angles P-C4'-P energy: -52.320 tors. eta vs tors. theta energy: -82.900 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1160.722628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.722628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.122628 (E_RNA) where: Base-Base interactions energy: -698.634 where: short stacking energy: -282.732 Base-Backbone interact. energy: 3.011 local terms energy: -290.499502 where: bonds (distance) C4'-P energy: -54.374 bonds (distance) P-C4' energy: -56.283 flat angles C4'-P-C4' energy: -67.802 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -76.284 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1097.759404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.759404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.759404 (E_RNA) where: Base-Base interactions energy: -617.903 where: short stacking energy: -277.351 Base-Backbone interact. energy: -1.108 local terms energy: -298.747957 where: bonds (distance) C4'-P energy: -58.674 bonds (distance) P-C4' energy: -57.951 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -86.639 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1028.576688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.576688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.376688 (E_RNA) where: Base-Base interactions energy: -580.216 where: short stacking energy: -246.193 Base-Backbone interact. energy: -2.151 local terms energy: -277.009542 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -71.764 flat angles C4'-P-C4' energy: -59.958 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -60.634 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -844.069058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.069058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.269058 (E_RNA) where: Base-Base interactions energy: -477.070 where: short stacking energy: -201.046 Base-Backbone interact. energy: 4.320 local terms energy: -234.519428 where: bonds (distance) C4'-P energy: -51.640 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -835.651904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.651904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.051904 (E_RNA) where: Base-Base interactions energy: -484.297 where: short stacking energy: -190.629 Base-Backbone interact. energy: -0.003 local terms energy: -239.751478 where: bonds (distance) C4'-P energy: -59.961 bonds (distance) P-C4' energy: -63.557 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1362.779177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.779177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.779177 (E_RNA) where: Base-Base interactions energy: -872.345 where: short stacking energy: -344.603 Base-Backbone interact. energy: -0.879 local terms energy: -345.554751 where: bonds (distance) C4'-P energy: -61.073 bonds (distance) P-C4' energy: -56.112 flat angles C4'-P-C4' energy: -81.290 flat angles P-C4'-P energy: -56.208 tors. eta vs tors. theta energy: -90.871 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1350.255138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.255138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.855138 (E_RNA) where: Base-Base interactions energy: -806.621 where: short stacking energy: -320.303 Base-Backbone interact. energy: -2.539 local terms energy: -364.695738 where: bonds (distance) C4'-P energy: -61.026 bonds (distance) P-C4' energy: -71.725 flat angles C4'-P-C4' energy: -75.773 flat angles P-C4'-P energy: -57.457 tors. eta vs tors. theta energy: -98.715 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1268.930204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.930204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.730204 (E_RNA) where: Base-Base interactions energy: -757.045 where: short stacking energy: -317.498 Base-Backbone interact. energy: -0.017 local terms energy: -333.667636 where: bonds (distance) C4'-P energy: -55.348 bonds (distance) P-C4' energy: -70.120 flat angles C4'-P-C4' energy: -73.681 flat angles P-C4'-P energy: -48.492 tors. eta vs tors. theta energy: -86.027 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1320.513501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.513501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.913501 (E_RNA) where: Base-Base interactions energy: -821.041 where: short stacking energy: -319.567 Base-Backbone interact. energy: -1.879 local terms energy: -322.993442 where: bonds (distance) C4'-P energy: -68.061 bonds (distance) P-C4' energy: -57.382 flat angles C4'-P-C4' energy: -73.950 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -92.894 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1182.272016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.272016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.072016 (E_RNA) where: Base-Base interactions energy: -728.812 where: short stacking energy: -281.618 Base-Backbone interact. energy: -1.608 local terms energy: -300.652718 where: bonds (distance) C4'-P energy: -56.578 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -73.663 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -79.579 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1096.852265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.852265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.652265 (E_RNA) where: Base-Base interactions energy: -633.939 where: short stacking energy: -253.111 Base-Backbone interact. energy: -0.972 local terms energy: -283.741589 where: bonds (distance) C4'-P energy: -54.996 bonds (distance) P-C4' energy: -58.774 flat angles C4'-P-C4' energy: -67.015 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -63.782 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1092.171054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.171054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.171054 (E_RNA) where: Base-Base interactions energy: -603.260 where: short stacking energy: -256.566 Base-Backbone interact. energy: 1.803 local terms energy: -310.713719 where: bonds (distance) C4'-P energy: -66.894 bonds (distance) P-C4' energy: -64.406 flat angles C4'-P-C4' energy: -59.322 flat angles P-C4'-P energy: -48.007 tors. eta vs tors. theta energy: -72.085 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1048.839671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.839671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.239671 (E_RNA) where: Base-Base interactions energy: -603.487 where: short stacking energy: -254.000 Base-Backbone interact. energy: -1.703 local terms energy: -269.050224 where: bonds (distance) C4'-P energy: -54.989 bonds (distance) P-C4' energy: -53.362 flat angles C4'-P-C4' energy: -59.280 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -68.475 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -856.728819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.728819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.128819 (E_RNA) where: Base-Base interactions energy: -453.466 where: short stacking energy: -188.330 Base-Backbone interact. energy: 0.075 local terms energy: -264.737516 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -59.449 flat angles P-C4'-P energy: -46.440 tors. eta vs tors. theta energy: -58.707 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -862.411522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.411522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.211522 (E_RNA) where: Base-Base interactions energy: -518.554 where: short stacking energy: -202.707 Base-Backbone interact. energy: -0.413 local terms energy: -228.243846 where: bonds (distance) C4'-P energy: -55.545 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1360.618047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.618047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.618047 (E_RNA) where: Base-Base interactions energy: -850.973 where: short stacking energy: -339.025 Base-Backbone interact. energy: -1.872 local terms energy: -363.773188 where: bonds (distance) C4'-P energy: -71.719 bonds (distance) P-C4' energy: -76.375 flat angles C4'-P-C4' energy: -72.270 flat angles P-C4'-P energy: -49.287 tors. eta vs tors. theta energy: -94.122 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1354.599846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.599846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.199846 (E_RNA) where: Base-Base interactions energy: -817.850 where: short stacking energy: -336.763 Base-Backbone interact. energy: -1.193 local terms energy: -359.157571 where: bonds (distance) C4'-P energy: -68.070 bonds (distance) P-C4' energy: -70.139 flat angles C4'-P-C4' energy: -70.741 flat angles P-C4'-P energy: -53.856 tors. eta vs tors. theta energy: -96.353 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1293.075739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.075739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.475739 (E_RNA) where: Base-Base interactions energy: -764.804 where: short stacking energy: -311.126 Base-Backbone interact. energy: -0.042 local terms energy: -353.629908 where: bonds (distance) C4'-P energy: -77.820 bonds (distance) P-C4' energy: -59.359 flat angles C4'-P-C4' energy: -75.714 flat angles P-C4'-P energy: -56.666 tors. eta vs tors. theta energy: -84.071 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1315.391167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.391167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.191167 (E_RNA) where: Base-Base interactions energy: -816.843 where: short stacking energy: -306.946 Base-Backbone interact. energy: 6.362 local terms energy: -326.710077 where: bonds (distance) C4'-P energy: -74.690 bonds (distance) P-C4' energy: -57.791 flat angles C4'-P-C4' energy: -70.547 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -84.564 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1145.855163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.855163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.455163 (E_RNA) where: Base-Base interactions energy: -652.896 where: short stacking energy: -260.172 Base-Backbone interact. energy: -0.705 local terms energy: -315.854003 where: bonds (distance) C4'-P energy: -74.068 bonds (distance) P-C4' energy: -65.720 flat angles C4'-P-C4' energy: -62.955 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -77.672 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1138.921257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.921257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.921257 (E_RNA) where: Base-Base interactions energy: -708.851 where: short stacking energy: -281.813 Base-Backbone interact. energy: 2.434 local terms energy: -288.504961 where: bonds (distance) C4'-P energy: -56.106 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -65.959 flat angles P-C4'-P energy: -41.790 tors. eta vs tors. theta energy: -73.823 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1106.119169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.119169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.919169 (E_RNA) where: Base-Base interactions energy: -610.559 where: short stacking energy: -268.971 Base-Backbone interact. energy: 0.276 local terms energy: -317.635710 where: bonds (distance) C4'-P energy: -63.816 bonds (distance) P-C4' energy: -66.319 flat angles C4'-P-C4' energy: -57.183 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -91.312 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1050.706949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.706949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.906949 (E_RNA) where: Base-Base interactions energy: -617.212 where: short stacking energy: -257.398 Base-Backbone interact. energy: 0.444 local terms energy: -261.138197 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -67.856 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -61.808 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -890.398009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.398009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.998009 (E_RNA) where: Base-Base interactions energy: -533.775 where: short stacking energy: -220.947 Base-Backbone interact. energy: 1.519 local terms energy: -244.741850 where: bonds (distance) C4'-P energy: -60.344 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -59.916 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -835.156977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.156977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.556977 (E_RNA) where: Base-Base interactions energy: -457.082 where: short stacking energy: -209.754 Base-Backbone interact. energy: -0.001 local terms energy: -239.474130 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -64.074 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1376.419858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.419858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.219858 (E_RNA) where: Base-Base interactions energy: -880.190 where: short stacking energy: -351.730 Base-Backbone interact. energy: -0.561 local terms energy: -353.468484 where: bonds (distance) C4'-P energy: -54.626 bonds (distance) P-C4' energy: -70.163 flat angles C4'-P-C4' energy: -82.424 flat angles P-C4'-P energy: -54.329 tors. eta vs tors. theta energy: -91.926 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1365.343143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.343143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.543143 (E_RNA) where: Base-Base interactions energy: -830.154 where: short stacking energy: -334.592 Base-Backbone interact. energy: -0.562 local terms energy: -361.827608 where: bonds (distance) C4'-P energy: -64.904 bonds (distance) P-C4' energy: -71.261 flat angles C4'-P-C4' energy: -77.540 flat angles P-C4'-P energy: -46.572 tors. eta vs tors. theta energy: -101.551 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1294.905011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.905011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.705011 (E_RNA) where: Base-Base interactions energy: -765.672 where: short stacking energy: -329.360 Base-Backbone interact. energy: -1.106 local terms energy: -349.927306 where: bonds (distance) C4'-P energy: -68.331 bonds (distance) P-C4' energy: -70.878 flat angles C4'-P-C4' energy: -75.807 flat angles P-C4'-P energy: -46.235 tors. eta vs tors. theta energy: -88.676 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1316.507037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.507037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.107037 (E_RNA) where: Base-Base interactions energy: -786.592 where: short stacking energy: -301.972 Base-Backbone interact. energy: -1.416 local terms energy: -352.099241 where: bonds (distance) C4'-P energy: -69.668 bonds (distance) P-C4' energy: -66.281 flat angles C4'-P-C4' energy: -66.870 flat angles P-C4'-P energy: -55.904 tors. eta vs tors. theta energy: -93.376 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1119.894661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.894661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.694661 (E_RNA) where: Base-Base interactions energy: -642.099 where: short stacking energy: -256.746 Base-Backbone interact. energy: 3.010 local terms energy: -302.605397 where: bonds (distance) C4'-P energy: -62.554 bonds (distance) P-C4' energy: -68.755 flat angles C4'-P-C4' energy: -62.940 flat angles P-C4'-P energy: -47.089 tors. eta vs tors. theta energy: -61.268 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1156.867379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.867379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.667379 (E_RNA) where: Base-Base interactions energy: -698.519 where: short stacking energy: -278.026 Base-Backbone interact. energy: -0.584 local terms energy: -315.564443 where: bonds (distance) C4'-P energy: -62.766 bonds (distance) P-C4' energy: -59.132 flat angles C4'-P-C4' energy: -70.957 flat angles P-C4'-P energy: -49.600 tors. eta vs tors. theta energy: -73.109 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1101.798355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.798355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.998355 (E_RNA) where: Base-Base interactions energy: -634.137 where: short stacking energy: -283.103 Base-Backbone interact. energy: -0.539 local terms energy: -294.322700 where: bonds (distance) C4'-P energy: -57.538 bonds (distance) P-C4' energy: -62.715 flat angles C4'-P-C4' energy: -63.069 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -75.790 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1073.084020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.084020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.284020 (E_RNA) where: Base-Base interactions energy: -624.772 where: short stacking energy: -234.068 Base-Backbone interact. energy: -1.260 local terms energy: -274.251474 where: bonds (distance) C4'-P energy: -58.072 bonds (distance) P-C4' energy: -57.321 flat angles C4'-P-C4' energy: -66.130 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -62.871 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -891.743507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.743507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.143507 (E_RNA) where: Base-Base interactions energy: -520.422 where: short stacking energy: -209.870 Base-Backbone interact. energy: 2.774 local terms energy: -262.495404 where: bonds (distance) C4'-P energy: -58.610 bonds (distance) P-C4' energy: -50.395 flat angles C4'-P-C4' energy: -62.344 flat angles P-C4'-P energy: -40.306 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -853.889617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.889617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.089617 (E_RNA) where: Base-Base interactions energy: -471.245 where: short stacking energy: -205.235 Base-Backbone interact. energy: -2.005 local terms energy: -243.839381 where: bonds (distance) C4'-P energy: -53.915 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -60.866 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1361.728227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.728227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.928227 (E_RNA) where: Base-Base interactions energy: -849.875 where: short stacking energy: -341.645 Base-Backbone interact. energy: -0.534 local terms energy: -365.518971 where: bonds (distance) C4'-P energy: -70.822 bonds (distance) P-C4' energy: -70.683 flat angles C4'-P-C4' energy: -74.124 flat angles P-C4'-P energy: -52.235 tors. eta vs tors. theta energy: -97.655 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1374.147989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.147989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.747989 (E_RNA) where: Base-Base interactions energy: -827.612 where: short stacking energy: -350.068 Base-Backbone interact. energy: -0.378 local terms energy: -369.757971 where: bonds (distance) C4'-P energy: -64.988 bonds (distance) P-C4' energy: -71.281 flat angles C4'-P-C4' energy: -76.514 flat angles P-C4'-P energy: -47.659 tors. eta vs tors. theta energy: -109.316 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1324.641452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.641452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.441452 (E_RNA) where: Base-Base interactions energy: -813.114 where: short stacking energy: -316.467 Base-Backbone interact. energy: -0.417 local terms energy: -332.910705 where: bonds (distance) C4'-P energy: -62.488 bonds (distance) P-C4' energy: -64.466 flat angles C4'-P-C4' energy: -66.673 flat angles P-C4'-P energy: -50.812 tors. eta vs tors. theta energy: -88.471 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1243.235987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.235987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.235987 (E_RNA) where: Base-Base interactions energy: -746.093 where: short stacking energy: -313.965 Base-Backbone interact. energy: -2.500 local terms energy: -314.643287 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -63.136 flat angles C4'-P-C4' energy: -67.948 flat angles P-C4'-P energy: -51.262 tors. eta vs tors. theta energy: -78.011 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1212.721401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.721401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.121401 (E_RNA) where: Base-Base interactions energy: -730.646 where: short stacking energy: -297.269 Base-Backbone interact. energy: -2.921 local terms energy: -331.554463 where: bonds (distance) C4'-P energy: -65.858 bonds (distance) P-C4' energy: -65.096 flat angles C4'-P-C4' energy: -72.253 flat angles P-C4'-P energy: -46.123 tors. eta vs tors. theta energy: -82.224 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1078.394872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.394872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.794872 (E_RNA) where: Base-Base interactions energy: -616.916 where: short stacking energy: -250.850 Base-Backbone interact. energy: -1.420 local terms energy: -285.459307 where: bonds (distance) C4'-P energy: -63.146 bonds (distance) P-C4' energy: -55.834 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -45.187 tors. eta vs tors. theta energy: -62.132 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1099.626424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.626424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.026424 (E_RNA) where: Base-Base interactions energy: -620.187 where: short stacking energy: -263.066 Base-Backbone interact. energy: -1.201 local terms energy: -303.638555 where: bonds (distance) C4'-P energy: -61.100 bonds (distance) P-C4' energy: -63.830 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -45.492 tors. eta vs tors. theta energy: -73.148 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1000.941059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.941059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.741059 (E_RNA) where: Base-Base interactions energy: -561.127 where: short stacking energy: -232.229 Base-Backbone interact. energy: 0.742 local terms energy: -262.355935 where: bonds (distance) C4'-P energy: -55.855 bonds (distance) P-C4' energy: -56.109 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -41.917 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -917.294383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.294383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.094383 (E_RNA) where: Base-Base interactions energy: -568.326 where: short stacking energy: -228.234 Base-Backbone interact. energy: 0.131 local terms energy: -233.899597 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -59.288 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -834.327986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.327986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.727986 (E_RNA) where: Base-Base interactions energy: -477.265 where: short stacking energy: -200.414 Base-Backbone interact. energy: -2.309 local terms energy: -216.153711 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1376.069951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.069951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.069951 (E_RNA) where: Base-Base interactions energy: -872.034 where: short stacking energy: -332.469 Base-Backbone interact. energy: -1.379 local terms energy: -358.656752 where: bonds (distance) C4'-P energy: -64.920 bonds (distance) P-C4' energy: -76.720 flat angles C4'-P-C4' energy: -73.386 flat angles P-C4'-P energy: -46.125 tors. eta vs tors. theta energy: -97.506 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1347.543514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.543514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.143514 (E_RNA) where: Base-Base interactions energy: -803.440 where: short stacking energy: -312.644 Base-Backbone interact. energy: -1.011 local terms energy: -366.692271 where: bonds (distance) C4'-P energy: -64.115 bonds (distance) P-C4' energy: -75.842 flat angles C4'-P-C4' energy: -76.924 flat angles P-C4'-P energy: -50.677 tors. eta vs tors. theta energy: -99.134 Dist. restrs. and SS energy: -176.400 (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: 257 Temperature: 1.000000 Total energy: -1334.588335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.588335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.988335 (E_RNA) where: Base-Base interactions energy: -815.135 where: short stacking energy: -320.798 Base-Backbone interact. energy: -1.568 local terms energy: -343.284486 where: bonds (distance) C4'-P energy: -67.080 bonds (distance) P-C4' energy: -58.238 flat angles C4'-P-C4' energy: -83.171 flat angles P-C4'-P energy: -49.711 tors. eta vs tors. theta energy: -85.084 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1238.148496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.148496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.748496 (E_RNA) where: Base-Base interactions energy: -754.996 where: short stacking energy: -300.118 Base-Backbone interact. energy: -2.002 local terms energy: -331.750002 where: bonds (distance) C4'-P energy: -56.194 bonds (distance) P-C4' energy: -69.169 flat angles C4'-P-C4' energy: -71.200 flat angles P-C4'-P energy: -47.510 tors. eta vs tors. theta energy: -87.676 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1198.269734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.269734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.869734 (E_RNA) where: Base-Base interactions energy: -713.271 where: short stacking energy: -292.265 Base-Backbone interact. energy: -2.334 local terms energy: -306.264049 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -68.205 flat angles C4'-P-C4' energy: -61.708 flat angles P-C4'-P energy: -40.923 tors. eta vs tors. theta energy: -82.334 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1080.224465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.224465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.824465 (E_RNA) where: Base-Base interactions energy: -609.693 where: short stacking energy: -239.010 Base-Backbone interact. energy: 2.146 local terms energy: -296.277871 where: bonds (distance) C4'-P energy: -60.458 bonds (distance) P-C4' energy: -76.053 flat angles C4'-P-C4' energy: -58.357 flat angles P-C4'-P energy: -47.934 tors. eta vs tors. theta energy: -53.476 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1130.930293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.930293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.530293 (E_RNA) where: Base-Base interactions energy: -625.208 where: short stacking energy: -274.191 Base-Backbone interact. energy: -0.707 local terms energy: -328.615066 where: bonds (distance) C4'-P energy: -66.558 bonds (distance) P-C4' energy: -61.099 flat angles C4'-P-C4' energy: -75.718 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -90.563 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -968.082822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.082822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.282822 (E_RNA) where: Base-Base interactions energy: -529.397 where: short stacking energy: -206.213 Base-Backbone interact. energy: 0.973 local terms energy: -266.859443 where: bonds (distance) C4'-P energy: -59.481 bonds (distance) P-C4' energy: -63.808 flat angles C4'-P-C4' energy: -64.395 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -877.481223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.481223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.481223 (E_RNA) where: Base-Base interactions energy: -530.428 where: short stacking energy: -229.346 Base-Backbone interact. energy: -0.242 local terms energy: -238.810935 where: bonds (distance) C4'-P energy: -56.606 bonds (distance) P-C4' energy: -58.262 flat angles C4'-P-C4' energy: -63.482 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -815.365229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.365229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.365229 (E_RNA) where: Base-Base interactions energy: -459.868 where: short stacking energy: -196.655 Base-Backbone interact. energy: -0.057 local terms energy: -220.440125 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -56.827 flat angles C4'-P-C4' energy: -59.267 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1387.919182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.919182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.719182 (E_RNA) where: Base-Base interactions energy: -815.955 where: short stacking energy: -318.729 Base-Backbone interact. energy: -0.991 local terms energy: -392.773703 where: bonds (distance) C4'-P energy: -78.845 bonds (distance) P-C4' energy: -73.494 flat angles C4'-P-C4' energy: -79.648 flat angles P-C4'-P energy: -57.692 tors. eta vs tors. theta energy: -103.093 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1371.529360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.529360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.529360 (E_RNA) where: Base-Base interactions energy: -862.065 where: short stacking energy: -349.942 Base-Backbone interact. energy: -2.208 local terms energy: -363.256522 where: bonds (distance) C4'-P energy: -71.260 bonds (distance) P-C4' energy: -67.104 flat angles C4'-P-C4' energy: -76.653 flat angles P-C4'-P energy: -53.566 tors. eta vs tors. theta energy: -94.674 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1349.551796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.551796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.351796 (E_RNA) where: Base-Base interactions energy: -842.621 where: short stacking energy: -318.311 Base-Backbone interact. energy: -1.148 local terms energy: -327.582998 where: bonds (distance) C4'-P energy: -60.360 bonds (distance) P-C4' energy: -62.394 flat angles C4'-P-C4' energy: -71.904 flat angles P-C4'-P energy: -46.050 tors. eta vs tors. theta energy: -86.875 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1217.123682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.123682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.523682 (E_RNA) where: Base-Base interactions energy: -728.109 where: short stacking energy: -299.367 Base-Backbone interact. energy: -1.239 local terms energy: -340.175769 where: bonds (distance) C4'-P energy: -68.707 bonds (distance) P-C4' energy: -64.426 flat angles C4'-P-C4' energy: -69.286 flat angles P-C4'-P energy: -53.123 tors. eta vs tors. theta energy: -84.634 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1226.300386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.300386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.700386 (E_RNA) where: Base-Base interactions energy: -740.872 where: short stacking energy: -302.963 Base-Backbone interact. energy: -2.007 local terms energy: -308.821560 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -64.178 flat angles C4'-P-C4' energy: -70.875 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -87.610 Dist. restrs. and SS energy: -174.600 (S_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: 258 Temperature: 1.150000 Total energy: -1091.608533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.608533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.608533 (E_RNA) where: Base-Base interactions energy: -625.006 where: short stacking energy: -256.824 Base-Backbone interact. energy: -2.597 local terms energy: -293.005873 where: bonds (distance) C4'-P energy: -57.587 bonds (distance) P-C4' energy: -75.117 flat angles C4'-P-C4' energy: -55.929 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -65.027 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1080.723919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.723919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.723919 (E_RNA) where: Base-Base interactions energy: -615.337 where: short stacking energy: -253.892 Base-Backbone interact. energy: -0.537 local terms energy: -293.850074 where: bonds (distance) C4'-P energy: -57.550 bonds (distance) P-C4' energy: -57.450 flat angles C4'-P-C4' energy: -67.173 flat angles P-C4'-P energy: -44.674 tors. eta vs tors. theta energy: -67.002 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -990.513365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.513365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.913365 (E_RNA) where: Base-Base interactions energy: -532.729 where: short stacking energy: -232.396 Base-Backbone interact. energy: 2.085 local terms energy: -285.269445 where: bonds (distance) C4'-P energy: -64.181 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -69.384 flat angles P-C4'-P energy: -42.747 tors. eta vs tors. theta energy: -54.455 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -874.032137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.032137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.832137 (E_RNA) where: Base-Base interactions energy: -474.357 where: short stacking energy: -221.801 Base-Backbone interact. energy: -0.634 local terms energy: -256.841046 where: bonds (distance) C4'-P energy: -57.179 bonds (distance) P-C4' energy: -55.572 flat angles C4'-P-C4' energy: -51.847 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -62.370 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -876.389009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.389009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.989009 (E_RNA) where: Base-Base interactions energy: -528.725 where: short stacking energy: -204.303 Base-Backbone interact. energy: -0.016 local terms energy: -234.248165 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -56.722 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1387.456225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.456225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.056225 (E_RNA) where: Base-Base interactions energy: -845.471 where: short stacking energy: -344.856 Base-Backbone interact. energy: 1.424 local terms energy: -367.009240 where: bonds (distance) C4'-P energy: -62.959 bonds (distance) P-C4' energy: -74.417 flat angles C4'-P-C4' energy: -72.842 flat angles P-C4'-P energy: -47.106 tors. eta vs tors. theta energy: -109.685 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1337.593930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.593930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.593930 (E_RNA) where: Base-Base interactions energy: -807.651 where: short stacking energy: -319.382 Base-Backbone interact. energy: -1.052 local terms energy: -348.891112 where: bonds (distance) C4'-P energy: -58.905 bonds (distance) P-C4' energy: -72.269 flat angles C4'-P-C4' energy: -74.007 flat angles P-C4'-P energy: -49.238 tors. eta vs tors. theta energy: -94.472 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1338.684105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.684105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.684105 (E_RNA) where: Base-Base interactions energy: -851.223 where: short stacking energy: -347.760 Base-Backbone interact. energy: -0.723 local terms energy: -342.738209 where: bonds (distance) C4'-P energy: -60.549 bonds (distance) P-C4' energy: -66.474 flat angles C4'-P-C4' energy: -77.419 flat angles P-C4'-P energy: -46.734 tors. eta vs tors. theta energy: -91.562 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1267.611438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.611438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.211438 (E_RNA) where: Base-Base interactions energy: -759.672 where: short stacking energy: -320.179 Base-Backbone interact. energy: -0.158 local terms energy: -331.381531 where: bonds (distance) C4'-P energy: -65.636 bonds (distance) P-C4' energy: -67.074 flat angles C4'-P-C4' energy: -62.754 flat angles P-C4'-P energy: -51.776 tors. eta vs tors. theta energy: -84.141 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1200.664989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.664989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.464989 (E_RNA) where: Base-Base interactions energy: -719.494 where: short stacking energy: -285.363 Base-Backbone interact. energy: 3.373 local terms energy: -333.343794 where: bonds (distance) C4'-P energy: -67.518 bonds (distance) P-C4' energy: -71.712 flat angles C4'-P-C4' energy: -66.586 flat angles P-C4'-P energy: -44.199 tors. eta vs tors. theta energy: -83.329 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1086.475276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.475276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.275276 (E_RNA) where: Base-Base interactions energy: -607.421 where: short stacking energy: -264.908 Base-Backbone interact. energy: 1.302 local terms energy: -302.156278 where: bonds (distance) C4'-P energy: -65.309 bonds (distance) P-C4' energy: -64.264 flat angles C4'-P-C4' energy: -64.065 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -68.903 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1081.886359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.886359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.286359 (E_RNA) where: Base-Base interactions energy: -634.337 where: short stacking energy: -263.822 Base-Backbone interact. energy: -4.013 local terms energy: -268.936520 where: bonds (distance) C4'-P energy: -55.897 bonds (distance) P-C4' energy: -59.176 flat angles C4'-P-C4' energy: -58.424 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -72.971 Dist. restrs. and SS energy: -174.600 (S_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: 259 Temperature: 1.250000 Total energy: -910.083901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.083901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.683901 (E_RNA) where: Base-Base interactions energy: -501.940 where: short stacking energy: -209.669 Base-Backbone interact. energy: -1.135 local terms energy: -266.608361 where: bonds (distance) C4'-P energy: -63.179 bonds (distance) P-C4' energy: -54.826 flat angles C4'-P-C4' energy: -66.010 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -968.043131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.043131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.443131 (E_RNA) where: Base-Base interactions energy: -527.480 where: short stacking energy: -209.302 Base-Backbone interact. energy: -1.402 local terms energy: -264.560835 where: bonds (distance) C4'-P energy: -51.585 bonds (distance) P-C4' energy: -70.113 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -48.452 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -867.910426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.910426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.310426 (E_RNA) where: Base-Base interactions energy: -481.512 where: short stacking energy: -190.246 Base-Backbone interact. energy: -2.143 local terms energy: -272.655103 where: bonds (distance) C4'-P energy: -60.900 bonds (distance) P-C4' energy: -58.970 flat angles C4'-P-C4' energy: -62.266 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -55.727 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1394.663635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.663635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.463635 (E_RNA) where: Base-Base interactions energy: -842.584 where: short stacking energy: -352.600 Base-Backbone interact. energy: -1.906 local terms energy: -371.973584 where: bonds (distance) C4'-P energy: -57.674 bonds (distance) P-C4' energy: -78.652 flat angles C4'-P-C4' energy: -83.242 flat angles P-C4'-P energy: -46.628 tors. eta vs tors. theta energy: -105.777 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1335.756092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.756092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.156092 (E_RNA) where: Base-Base interactions energy: -825.032 where: short stacking energy: -312.324 Base-Backbone interact. energy: -0.147 local terms energy: -335.976966 where: bonds (distance) C4'-P energy: -69.880 bonds (distance) P-C4' energy: -61.642 flat angles C4'-P-C4' energy: -76.379 flat angles P-C4'-P energy: -44.116 tors. eta vs tors. theta energy: -83.961 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1321.921355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.921355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.521355 (E_RNA) where: Base-Base interactions energy: -832.899 where: short stacking energy: -326.300 Base-Backbone interact. energy: -0.176 local terms energy: -348.445616 where: bonds (distance) C4'-P energy: -73.931 bonds (distance) P-C4' energy: -66.619 flat angles C4'-P-C4' energy: -76.148 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -90.248 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1249.148780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.148780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.748780 (E_RNA) where: Base-Base interactions energy: -747.516 where: short stacking energy: -307.980 Base-Backbone interact. energy: -2.658 local terms energy: -322.574279 where: bonds (distance) C4'-P energy: -60.557 bonds (distance) P-C4' energy: -65.004 flat angles C4'-P-C4' energy: -69.868 flat angles P-C4'-P energy: -50.294 tors. eta vs tors. theta energy: -76.852 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1198.732912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.732912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.132912 (E_RNA) where: Base-Base interactions energy: -719.394 where: short stacking energy: -310.995 Base-Backbone interact. energy: -1.543 local terms energy: -330.195326 where: bonds (distance) C4'-P energy: -55.869 bonds (distance) P-C4' energy: -63.966 flat angles C4'-P-C4' energy: -62.667 flat angles P-C4'-P energy: -55.660 tors. eta vs tors. theta energy: -92.034 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1125.070449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.070449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.070449 (E_RNA) where: Base-Base interactions energy: -658.974 where: short stacking energy: -274.833 Base-Backbone interact. energy: 5.999 local terms energy: -292.095484 where: bonds (distance) C4'-P energy: -51.496 bonds (distance) P-C4' energy: -63.666 flat angles C4'-P-C4' energy: -69.208 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -70.205 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1072.844482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.844482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.444482 (E_RNA) where: Base-Base interactions energy: -616.485 where: short stacking energy: -241.676 Base-Backbone interact. energy: -0.444 local terms energy: -279.515789 where: bonds (distance) C4'-P energy: -57.776 bonds (distance) P-C4' energy: -51.087 flat angles C4'-P-C4' energy: -63.666 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -69.390 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -877.529871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.529871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.929871 (E_RNA) where: Base-Base interactions energy: -477.802 where: short stacking energy: -198.804 Base-Backbone interact. energy: -1.136 local terms energy: -259.991219 where: bonds (distance) C4'-P energy: -55.613 bonds (distance) P-C4' energy: -64.989 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -959.628091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.628091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.228091 (E_RNA) where: Base-Base interactions energy: -534.047 where: short stacking energy: -222.489 Base-Backbone interact. energy: -2.876 local terms energy: -246.304781 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -55.314 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -58.062 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -810.957561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.957561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.557561 (E_RNA) where: Base-Base interactions energy: -449.688 where: short stacking energy: -180.430 Base-Backbone interact. energy: -2.710 local terms energy: -245.159462 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -61.305 flat angles P-C4'-P energy: -41.810 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1418.804176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.804176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.804176 (E_RNA) where: Base-Base interactions energy: -858.945 where: short stacking energy: -355.610 Base-Backbone interact. energy: -1.160 local terms energy: -378.699606 where: bonds (distance) C4'-P energy: -71.263 bonds (distance) P-C4' energy: -62.521 flat angles C4'-P-C4' energy: -82.341 flat angles P-C4'-P energy: -52.934 tors. eta vs tors. theta energy: -109.641 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1378.280814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.280814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.080814 (E_RNA) where: Base-Base interactions energy: -845.295 where: short stacking energy: -325.811 Base-Backbone interact. energy: -1.804 local terms energy: -352.981133 where: bonds (distance) C4'-P energy: -71.510 bonds (distance) P-C4' energy: -70.215 flat angles C4'-P-C4' energy: -69.600 flat angles P-C4'-P energy: -46.039 tors. eta vs tors. theta energy: -95.616 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1325.539213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.539213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.539213 (E_RNA) where: Base-Base interactions energy: -843.978 where: short stacking energy: -321.797 Base-Backbone interact. energy: 1.207 local terms energy: -338.768385 where: bonds (distance) C4'-P energy: -67.298 bonds (distance) P-C4' energy: -63.820 flat angles C4'-P-C4' energy: -77.728 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -91.904 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1225.923791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.923791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.523791 (E_RNA) where: Base-Base interactions energy: -738.878 where: short stacking energy: -308.817 Base-Backbone interact. energy: 0.466 local terms energy: -311.112214 where: bonds (distance) C4'-P energy: -59.165 bonds (distance) P-C4' energy: -67.364 flat angles C4'-P-C4' energy: -69.569 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -78.433 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1209.252856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.252856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.252856 (E_RNA) where: Base-Base interactions energy: -696.613 where: short stacking energy: -278.703 Base-Backbone interact. energy: -2.530 local terms energy: -366.109524 where: bonds (distance) C4'-P energy: -72.494 bonds (distance) P-C4' energy: -72.506 flat angles C4'-P-C4' energy: -84.577 flat angles P-C4'-P energy: -57.834 tors. eta vs tors. theta energy: -78.698 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1142.927157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.927157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.727157 (E_RNA) where: Base-Base interactions energy: -650.576 where: short stacking energy: -265.180 Base-Backbone interact. energy: 4.267 local terms energy: -318.418654 where: bonds (distance) C4'-P energy: -63.725 bonds (distance) P-C4' energy: -69.245 flat angles C4'-P-C4' energy: -72.686 flat angles P-C4'-P energy: -43.263 tors. eta vs tors. theta energy: -69.500 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1068.553575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.553575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.353575 (E_RNA) where: Base-Base interactions energy: -589.985 where: short stacking energy: -258.940 Base-Backbone interact. energy: -0.299 local terms energy: -300.069660 where: bonds (distance) C4'-P energy: -65.787 bonds (distance) P-C4' energy: -66.430 flat angles C4'-P-C4' energy: -57.445 flat angles P-C4'-P energy: -42.684 tors. eta vs tors. theta energy: -67.724 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1004.599517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.599517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.199517 (E_RNA) where: Base-Base interactions energy: -548.086 where: short stacking energy: -208.508 Base-Backbone interact. energy: -0.423 local terms energy: -279.690386 where: bonds (distance) C4'-P energy: -69.590 bonds (distance) P-C4' energy: -60.782 flat angles C4'-P-C4' energy: -57.990 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -851.233042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.233042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.633042 (E_RNA) where: Base-Base interactions energy: -453.636 where: short stacking energy: -173.049 Base-Backbone interact. energy: 1.224 local terms energy: -260.221068 where: bonds (distance) C4'-P energy: -59.299 bonds (distance) P-C4' energy: -65.096 flat angles C4'-P-C4' energy: -61.733 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -836.841021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.841021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.841021 (E_RNA) where: Base-Base interactions energy: -469.420 where: short stacking energy: -209.050 Base-Backbone interact. energy: -2.682 local terms energy: -256.738961 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -56.747 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -46.779 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1394.173665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.173665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.973665 (E_RNA) where: Base-Base interactions energy: -862.495 where: short stacking energy: -345.166 Base-Backbone interact. energy: -1.580 local terms energy: -351.898414 where: bonds (distance) C4'-P energy: -69.122 bonds (distance) P-C4' energy: -71.844 flat angles C4'-P-C4' energy: -71.741 flat angles P-C4'-P energy: -50.970 tors. eta vs tors. theta energy: -88.223 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1394.101866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.101866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.701866 (E_RNA) where: Base-Base interactions energy: -845.651 where: short stacking energy: -353.935 Base-Backbone interact. energy: -1.473 local terms energy: -370.578360 where: bonds (distance) C4'-P energy: -67.788 bonds (distance) P-C4' energy: -76.526 flat angles C4'-P-C4' energy: -77.465 flat angles P-C4'-P energy: -45.169 tors. eta vs tors. theta energy: -103.630 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1323.300012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.300012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.100012 (E_RNA) where: Base-Base interactions energy: -840.358 where: short stacking energy: -326.695 Base-Backbone interact. energy: -1.503 local terms energy: -339.239229 where: bonds (distance) C4'-P energy: -56.955 bonds (distance) P-C4' energy: -63.113 flat angles C4'-P-C4' energy: -76.175 flat angles P-C4'-P energy: -52.546 tors. eta vs tors. theta energy: -90.450 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1246.740948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.740948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.340948 (E_RNA) where: Base-Base interactions energy: -744.450 where: short stacking energy: -313.512 Base-Backbone interact. energy: -1.126 local terms energy: -324.764933 where: bonds (distance) C4'-P energy: -57.085 bonds (distance) P-C4' energy: -66.152 flat angles C4'-P-C4' energy: -69.475 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -89.412 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1206.382960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.382960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.782960 (E_RNA) where: Base-Base interactions energy: -724.644 where: short stacking energy: -295.389 Base-Backbone interact. energy: -2.303 local terms energy: -331.835727 where: bonds (distance) C4'-P energy: -59.247 bonds (distance) P-C4' energy: -71.647 flat angles C4'-P-C4' energy: -67.762 flat angles P-C4'-P energy: -48.116 tors. eta vs tors. theta energy: -85.064 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1157.987019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.987019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.187019 (E_RNA) where: Base-Base interactions energy: -671.024 where: short stacking energy: -254.309 Base-Backbone interact. energy: 1.072 local terms energy: -315.235155 where: bonds (distance) C4'-P energy: -67.709 bonds (distance) P-C4' energy: -59.733 flat angles C4'-P-C4' energy: -68.872 flat angles P-C4'-P energy: -45.292 tors. eta vs tors. theta energy: -73.629 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1072.627592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.627592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.827592 (E_RNA) where: Base-Base interactions energy: -626.639 where: short stacking energy: -272.679 Base-Backbone interact. energy: -0.424 local terms energy: -281.765161 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -61.733 flat angles C4'-P-C4' energy: -61.002 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -68.068 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1018.338811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.338811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.138811 (E_RNA) where: Base-Base interactions energy: -561.187 where: short stacking energy: -238.695 Base-Backbone interact. energy: -1.869 local terms energy: -277.083170 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -67.163 flat angles C4'-P-C4' energy: -71.153 flat angles P-C4'-P energy: -44.273 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -854.798862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.798862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.798862 (E_RNA) where: Base-Base interactions energy: -473.907 where: short stacking energy: -193.933 Base-Backbone interact. energy: -1.648 local terms energy: -235.243640 where: bonds (distance) C4'-P energy: -54.090 bonds (distance) P-C4' energy: -51.766 flat angles C4'-P-C4' energy: -56.975 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -792.418783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.418783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.418783 (E_RNA) where: Base-Base interactions energy: -441.802 where: short stacking energy: -183.939 Base-Backbone interact. energy: -0.230 local terms energy: -242.387019 where: bonds (distance) C4'-P energy: -60.169 bonds (distance) P-C4' energy: -57.638 flat angles C4'-P-C4' energy: -58.115 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1385.674285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.674285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.274285 (E_RNA) where: Base-Base interactions energy: -856.938 where: short stacking energy: -322.279 Base-Backbone interact. energy: -2.262 local terms energy: -350.073691 where: bonds (distance) C4'-P energy: -65.208 bonds (distance) P-C4' energy: -67.262 flat angles C4'-P-C4' energy: -77.735 flat angles P-C4'-P energy: -48.761 tors. eta vs tors. theta energy: -91.107 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1368.163906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.163906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.963906 (E_RNA) where: Base-Base interactions energy: -817.582 where: short stacking energy: -344.463 Base-Backbone interact. energy: -0.194 local terms energy: -372.187784 where: bonds (distance) C4'-P energy: -74.911 bonds (distance) P-C4' energy: -68.325 flat angles C4'-P-C4' energy: -73.261 flat angles P-C4'-P energy: -51.525 tors. eta vs tors. theta energy: -104.165 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1324.460170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.460170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.660170 (E_RNA) where: Base-Base interactions energy: -834.982 where: short stacking energy: -324.096 Base-Backbone interact. energy: 0.195 local terms energy: -343.873225 where: bonds (distance) C4'-P energy: -61.450 bonds (distance) P-C4' energy: -69.214 flat angles C4'-P-C4' energy: -71.558 flat angles P-C4'-P energy: -55.104 tors. eta vs tors. theta energy: -86.547 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1236.102121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.102121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.702121 (E_RNA) where: Base-Base interactions energy: -758.110 where: short stacking energy: -316.652 Base-Backbone interact. energy: -2.652 local terms energy: -298.940236 where: bonds (distance) C4'-P energy: -61.898 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -70.193 flat angles P-C4'-P energy: -41.272 tors. eta vs tors. theta energy: -83.488 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1191.144367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.144367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.944367 (E_RNA) where: Base-Base interactions energy: -712.358 where: short stacking energy: -289.287 Base-Backbone interact. energy: -1.556 local terms energy: -326.029793 where: bonds (distance) C4'-P energy: -72.040 bonds (distance) P-C4' energy: -53.357 flat angles C4'-P-C4' energy: -72.175 flat angles P-C4'-P energy: -49.312 tors. eta vs tors. theta energy: -79.145 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1147.000837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.000837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.800837 (E_RNA) where: Base-Base interactions energy: -679.958 where: short stacking energy: -272.458 Base-Backbone interact. energy: 5.268 local terms energy: -294.110574 where: bonds (distance) C4'-P energy: -56.828 bonds (distance) P-C4' energy: -58.978 flat angles C4'-P-C4' energy: -63.982 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -76.147 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1063.407788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.407788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.407788 (E_RNA) where: Base-Base interactions energy: -599.354 where: short stacking energy: -274.749 Base-Backbone interact. energy: -0.570 local terms energy: -292.484128 where: bonds (distance) C4'-P energy: -58.088 bonds (distance) P-C4' energy: -69.177 flat angles C4'-P-C4' energy: -61.523 flat angles P-C4'-P energy: -42.715 tors. eta vs tors. theta energy: -60.981 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1010.496811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.496811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.296811 (E_RNA) where: Base-Base interactions energy: -579.831 where: short stacking energy: -226.750 Base-Backbone interact. energy: -1.985 local terms energy: -250.481123 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -64.422 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -875.598476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.598476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.198476 (E_RNA) where: Base-Base interactions energy: -506.009 where: short stacking energy: -213.161 Base-Backbone interact. energy: 1.541 local terms energy: -230.730139 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -56.902 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -801.063193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.063193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.863193 (E_RNA) where: Base-Base interactions energy: -457.838 where: short stacking energy: -175.829 Base-Backbone interact. energy: -0.444 local terms energy: -227.581023 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -67.599 flat angles C4'-P-C4' energy: -58.392 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1404.392925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.392925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.392925 (E_RNA) where: Base-Base interactions energy: -877.570 where: short stacking energy: -347.684 Base-Backbone interact. energy: 2.434 local terms energy: -349.255960 where: bonds (distance) C4'-P energy: -66.020 bonds (distance) P-C4' energy: -65.117 flat angles C4'-P-C4' energy: -78.234 flat angles P-C4'-P energy: -48.462 tors. eta vs tors. theta energy: -91.422 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1371.550634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.550634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.950634 (E_RNA) where: Base-Base interactions energy: -828.282 where: short stacking energy: -352.430 Base-Backbone interact. energy: -2.001 local terms energy: -366.667852 where: bonds (distance) C4'-P energy: -71.247 bonds (distance) P-C4' energy: -63.842 flat angles C4'-P-C4' energy: -76.173 flat angles P-C4'-P energy: -51.330 tors. eta vs tors. theta energy: -104.076 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1335.035611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.035611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.835611 (E_RNA) where: Base-Base interactions energy: -853.050 where: short stacking energy: -347.843 Base-Backbone interact. energy: 0.444 local terms energy: -340.228907 where: bonds (distance) C4'-P energy: -57.242 bonds (distance) P-C4' energy: -72.440 flat angles C4'-P-C4' energy: -77.612 flat angles P-C4'-P energy: -44.808 tors. eta vs tors. theta energy: -88.127 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1243.378479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.378479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.178479 (E_RNA) where: Base-Base interactions energy: -754.288 where: short stacking energy: -315.636 Base-Backbone interact. energy: -0.601 local terms energy: -310.290179 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -60.512 flat angles C4'-P-C4' energy: -68.334 flat angles P-C4'-P energy: -44.041 tors. eta vs tors. theta energy: -90.990 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1213.234685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.234685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.834685 (E_RNA) where: Base-Base interactions energy: -732.888 where: short stacking energy: -291.995 Base-Backbone interact. energy: -2.877 local terms energy: -328.069931 where: bonds (distance) C4'-P energy: -66.799 bonds (distance) P-C4' energy: -59.897 flat angles C4'-P-C4' energy: -65.192 flat angles P-C4'-P energy: -49.464 tors. eta vs tors. theta energy: -86.718 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1087.245688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.245688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.645688 (E_RNA) where: Base-Base interactions energy: -620.041 where: short stacking energy: -267.072 Base-Backbone interact. energy: -1.797 local terms energy: -290.807478 where: bonds (distance) C4'-P energy: -56.265 bonds (distance) P-C4' energy: -63.449 flat angles C4'-P-C4' energy: -62.375 flat angles P-C4'-P energy: -41.673 tors. eta vs tors. theta energy: -67.044 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1070.753675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.753675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.753675 (E_RNA) where: Base-Base interactions energy: -593.545 where: short stacking energy: -256.061 Base-Backbone interact. energy: -1.385 local terms energy: -295.824141 where: bonds (distance) C4'-P energy: -70.060 bonds (distance) P-C4' energy: -58.030 flat angles C4'-P-C4' energy: -68.502 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1028.524429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.524429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.524429 (E_RNA) where: Base-Base interactions energy: -586.329 where: short stacking energy: -230.901 Base-Backbone interact. energy: -0.012 local terms energy: -262.183070 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -55.332 flat angles P-C4'-P energy: -44.137 tors. eta vs tors. theta energy: -57.880 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -876.134195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.134195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.734195 (E_RNA) where: Base-Base interactions energy: -478.967 where: short stacking energy: -198.336 Base-Backbone interact. energy: -1.516 local terms energy: -255.251572 where: bonds (distance) C4'-P energy: -54.255 bonds (distance) P-C4' energy: -57.826 flat angles C4'-P-C4' energy: -67.653 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -817.641590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.641590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.441590 (E_RNA) where: Base-Base interactions energy: -484.731 where: short stacking energy: -185.583 Base-Backbone interact. energy: -0.220 local terms energy: -226.490116 where: bonds (distance) C4'-P energy: -61.053 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1431.186995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.186995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.986995 (E_RNA) where: Base-Base interactions energy: -888.125 where: short stacking energy: -337.897 Base-Backbone interact. energy: -1.838 local terms energy: -363.024484 where: bonds (distance) C4'-P energy: -74.573 bonds (distance) P-C4' energy: -69.899 flat angles C4'-P-C4' energy: -69.946 flat angles P-C4'-P energy: -52.131 tors. eta vs tors. theta energy: -96.477 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1346.228930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.228930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.828930 (E_RNA) where: Base-Base interactions energy: -868.609 where: short stacking energy: -334.913 Base-Backbone interact. energy: -0.211 local terms energy: -337.009145 where: bonds (distance) C4'-P energy: -69.202 bonds (distance) P-C4' energy: -56.457 flat angles C4'-P-C4' energy: -79.451 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -91.533 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1334.479706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.479706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.479706 (E_RNA) where: Base-Base interactions energy: -804.097 where: short stacking energy: -314.875 Base-Backbone interact. energy: -1.358 local terms energy: -349.024583 where: bonds (distance) C4'-P energy: -64.347 bonds (distance) P-C4' energy: -59.194 flat angles C4'-P-C4' energy: -82.674 flat angles P-C4'-P energy: -44.526 tors. eta vs tors. theta energy: -98.284 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1238.025546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.025546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.025546 (E_RNA) where: Base-Base interactions energy: -733.304 where: short stacking energy: -312.133 Base-Backbone interact. energy: -1.402 local terms energy: -332.318966 where: bonds (distance) C4'-P energy: -71.451 bonds (distance) P-C4' energy: -69.644 flat angles C4'-P-C4' energy: -58.977 flat angles P-C4'-P energy: -44.275 tors. eta vs tors. theta energy: -87.972 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1165.529504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.529504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.929504 (E_RNA) where: Base-Base interactions energy: -699.470 where: short stacking energy: -270.154 Base-Backbone interact. energy: -2.672 local terms energy: -315.787050 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -58.014 flat angles C4'-P-C4' energy: -70.274 flat angles P-C4'-P energy: -48.015 tors. eta vs tors. theta energy: -87.111 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1071.741586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.741586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.941586 (E_RNA) where: Base-Base interactions energy: -622.372 where: short stacking energy: -247.976 Base-Backbone interact. energy: 1.203 local terms energy: -277.772639 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -59.212 flat angles C4'-P-C4' energy: -55.166 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -66.267 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1094.965466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.965466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.965466 (E_RNA) where: Base-Base interactions energy: -617.401 where: short stacking energy: -256.565 Base-Backbone interact. energy: -1.301 local terms energy: -296.263486 where: bonds (distance) C4'-P energy: -57.931 bonds (distance) P-C4' energy: -61.269 flat angles C4'-P-C4' energy: -70.931 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -67.829 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1029.097476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.097476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.097476 (E_RNA) where: Base-Base interactions energy: -580.867 where: short stacking energy: -237.003 Base-Backbone interact. energy: -0.950 local terms energy: -276.281111 where: bonds (distance) C4'-P energy: -56.768 bonds (distance) P-C4' energy: -62.483 flat angles C4'-P-C4' energy: -56.892 flat angles P-C4'-P energy: -43.618 tors. eta vs tors. theta energy: -56.520 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -877.334207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.334207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.734207 (E_RNA) where: Base-Base interactions energy: -497.003 where: short stacking energy: -213.363 Base-Backbone interact. energy: 0.406 local terms energy: -242.137254 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -60.383 flat angles P-C4'-P energy: -42.657 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -776.242918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.242918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.642918 (E_RNA) where: Base-Base interactions energy: -465.618 where: short stacking energy: -192.966 Base-Backbone interact. energy: -1.209 local terms energy: -197.815386 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -29.298 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1401.917218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.917218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.717218 (E_RNA) where: Base-Base interactions energy: -880.176 where: short stacking energy: -344.002 Base-Backbone interact. energy: -1.658 local terms energy: -341.883639 where: bonds (distance) C4'-P energy: -59.989 bonds (distance) P-C4' energy: -64.897 flat angles C4'-P-C4' energy: -79.438 flat angles P-C4'-P energy: -47.992 tors. eta vs tors. theta energy: -89.568 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1346.672938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.672938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.472938 (E_RNA) where: Base-Base interactions energy: -855.415 where: short stacking energy: -337.584 Base-Backbone interact. energy: -0.901 local terms energy: -348.157428 where: bonds (distance) C4'-P energy: -70.852 bonds (distance) P-C4' energy: -67.669 flat angles C4'-P-C4' energy: -69.190 flat angles P-C4'-P energy: -46.759 tors. eta vs tors. theta energy: -93.688 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1351.589252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.589252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.189252 (E_RNA) where: Base-Base interactions energy: -825.530 where: short stacking energy: -330.730 Base-Backbone interact. energy: -1.415 local terms energy: -348.243717 where: bonds (distance) C4'-P energy: -66.409 bonds (distance) P-C4' energy: -61.379 flat angles C4'-P-C4' energy: -67.920 flat angles P-C4'-P energy: -46.626 tors. eta vs tors. theta energy: -105.910 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1243.392368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.392368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.192368 (E_RNA) where: Base-Base interactions energy: -743.512 where: short stacking energy: -297.599 Base-Backbone interact. energy: -0.489 local terms energy: -321.192036 where: bonds (distance) C4'-P energy: -61.491 bonds (distance) P-C4' energy: -66.240 flat angles C4'-P-C4' energy: -76.854 flat angles P-C4'-P energy: -45.893 tors. eta vs tors. theta energy: -70.713 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1207.875858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.875858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.075858 (E_RNA) where: Base-Base interactions energy: -726.572 where: short stacking energy: -296.788 Base-Backbone interact. energy: -1.642 local terms energy: -333.862793 where: bonds (distance) C4'-P energy: -71.618 bonds (distance) P-C4' energy: -70.213 flat angles C4'-P-C4' energy: -65.636 flat angles P-C4'-P energy: -42.908 tors. eta vs tors. theta energy: -83.489 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1084.840151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.840151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.240151 (E_RNA) where: Base-Base interactions energy: -628.348 where: short stacking energy: -260.762 Base-Backbone interact. energy: -2.269 local terms energy: -279.623108 where: bonds (distance) C4'-P energy: -60.662 bonds (distance) P-C4' energy: -60.367 flat angles C4'-P-C4' energy: -62.835 flat angles P-C4'-P energy: -41.457 tors. eta vs tors. theta energy: -54.301 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1057.642967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.642967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.642967 (E_RNA) where: Base-Base interactions energy: -586.087 where: short stacking energy: -260.878 Base-Backbone interact. energy: 0.598 local terms energy: -292.154523 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -57.291 flat angles C4'-P-C4' energy: -68.043 flat angles P-C4'-P energy: -45.383 tors. eta vs tors. theta energy: -69.162 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1049.509319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.509319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.709319 (E_RNA) where: Base-Base interactions energy: -581.045 where: short stacking energy: -252.409 Base-Backbone interact. energy: 3.164 local terms energy: -298.827923 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -66.640 flat angles C4'-P-C4' energy: -77.188 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -68.833 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -927.630743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.630743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.630743 (E_RNA) where: Base-Base interactions energy: -501.969 where: short stacking energy: -216.885 Base-Backbone interact. energy: -0.780 local terms energy: -280.882071 where: bonds (distance) C4'-P energy: -59.181 bonds (distance) P-C4' energy: -63.779 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -43.916 tors. eta vs tors. theta energy: -58.202 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -834.840622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.840622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.240622 (E_RNA) where: Base-Base interactions energy: -467.071 where: short stacking energy: -192.691 Base-Backbone interact. energy: 0.089 local terms energy: -256.258187 where: bonds (distance) C4'-P energy: -57.645 bonds (distance) P-C4' energy: -59.610 flat angles C4'-P-C4' energy: -59.037 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1391.602414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.602414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.602414 (E_RNA) where: Base-Base interactions energy: -843.082 where: short stacking energy: -324.831 Base-Backbone interact. energy: 0.537 local terms energy: -369.057744 where: bonds (distance) C4'-P energy: -65.351 bonds (distance) P-C4' energy: -74.576 flat angles C4'-P-C4' energy: -81.484 flat angles P-C4'-P energy: -51.115 tors. eta vs tors. theta energy: -96.533 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1362.149732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.149732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.349732 (E_RNA) where: Base-Base interactions energy: -862.711 where: short stacking energy: -322.098 Base-Backbone interact. energy: -1.054 local terms energy: -352.585227 where: bonds (distance) C4'-P energy: -67.340 bonds (distance) P-C4' energy: -63.241 flat angles C4'-P-C4' energy: -82.018 flat angles P-C4'-P energy: -50.934 tors. eta vs tors. theta energy: -89.052 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1316.253788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.253788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.453788 (E_RNA) where: Base-Base interactions energy: -795.952 where: short stacking energy: -329.893 Base-Backbone interact. energy: -1.034 local terms energy: -346.468155 where: bonds (distance) C4'-P energy: -57.290 bonds (distance) P-C4' energy: -62.282 flat angles C4'-P-C4' energy: -80.215 flat angles P-C4'-P energy: -51.621 tors. eta vs tors. theta energy: -95.060 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1258.021887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.021887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.621887 (E_RNA) where: Base-Base interactions energy: -747.323 where: short stacking energy: -299.561 Base-Backbone interact. energy: -0.501 local terms energy: -333.797468 where: bonds (distance) C4'-P energy: -62.579 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -80.952 flat angles P-C4'-P energy: -49.918 tors. eta vs tors. theta energy: -84.040 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1179.289252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.289252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.689252 (E_RNA) where: Base-Base interactions energy: -698.094 where: short stacking energy: -286.052 Base-Backbone interact. energy: -0.953 local terms energy: -332.641911 where: bonds (distance) C4'-P energy: -59.881 bonds (distance) P-C4' energy: -63.354 flat angles C4'-P-C4' energy: -73.142 flat angles P-C4'-P energy: -44.885 tors. eta vs tors. theta energy: -91.379 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1109.887193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.887193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.687193 (E_RNA) where: Base-Base interactions energy: -619.400 where: short stacking energy: -244.686 Base-Backbone interact. energy: -1.029 local terms energy: -311.258505 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -66.853 flat angles C4'-P-C4' energy: -79.577 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -73.671 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1058.787571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.787571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.387571 (E_RNA) where: Base-Base interactions energy: -595.605 where: short stacking energy: -237.776 Base-Backbone interact. energy: 0.804 local terms energy: -287.586604 where: bonds (distance) C4'-P energy: -58.796 bonds (distance) P-C4' energy: -58.894 flat angles C4'-P-C4' energy: -70.830 flat angles P-C4'-P energy: -41.572 tors. eta vs tors. theta energy: -57.494 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1084.953492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.953492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.153492 (E_RNA) where: Base-Base interactions energy: -598.383 where: short stacking energy: -271.611 Base-Backbone interact. energy: -1.101 local terms energy: -312.669565 where: bonds (distance) C4'-P energy: -56.769 bonds (distance) P-C4' energy: -64.906 flat angles C4'-P-C4' energy: -67.006 flat angles P-C4'-P energy: -43.365 tors. eta vs tors. theta energy: -80.624 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -880.060956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.060956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.260956 (E_RNA) where: Base-Base interactions energy: -483.030 where: short stacking energy: -199.331 Base-Backbone interact. energy: 0.202 local terms energy: -260.432796 where: bonds (distance) C4'-P energy: -51.170 bonds (distance) P-C4' energy: -68.499 flat angles C4'-P-C4' energy: -60.768 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -834.746558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.746558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.546558 (E_RNA) where: Base-Base interactions energy: -476.010 where: short stacking energy: -192.975 Base-Backbone interact. energy: -1.403 local terms energy: -242.133564 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -63.629 flat angles C4'-P-C4' energy: -63.484 flat angles P-C4'-P energy: -39.756 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1406.961440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.961440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.961440 (E_RNA) where: Base-Base interactions energy: -884.160 where: short stacking energy: -337.626 Base-Backbone interact. energy: -1.639 local terms energy: -377.162667 where: bonds (distance) C4'-P energy: -75.182 bonds (distance) P-C4' energy: -76.069 flat angles C4'-P-C4' energy: -82.750 flat angles P-C4'-P energy: -48.273 tors. eta vs tors. theta energy: -94.888 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1379.877213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.877213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.077213 (E_RNA) where: Base-Base interactions energy: -869.128 where: short stacking energy: -330.605 Base-Backbone interact. energy: 0.810 local terms energy: -338.759453 where: bonds (distance) C4'-P energy: -57.381 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -83.216 flat angles P-C4'-P energy: -49.870 tors. eta vs tors. theta energy: -94.198 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1322.187606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.187606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.587606 (E_RNA) where: Base-Base interactions energy: -791.851 where: short stacking energy: -321.372 Base-Backbone interact. energy: 0.261 local terms energy: -355.997813 where: bonds (distance) C4'-P energy: -67.413 bonds (distance) P-C4' energy: -70.456 flat angles C4'-P-C4' energy: -75.168 flat angles P-C4'-P energy: -41.734 tors. eta vs tors. theta energy: -101.226 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1243.971561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.971561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.171561 (E_RNA) where: Base-Base interactions energy: -747.888 where: short stacking energy: -292.354 Base-Backbone interact. energy: 0.299 local terms energy: -323.582305 where: bonds (distance) C4'-P energy: -63.114 bonds (distance) P-C4' energy: -64.359 flat angles C4'-P-C4' energy: -72.031 flat angles P-C4'-P energy: -49.298 tors. eta vs tors. theta energy: -74.780 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1180.518510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.518510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.718510 (E_RNA) where: Base-Base interactions energy: -713.150 where: short stacking energy: -297.105 Base-Backbone interact. energy: 0.577 local terms energy: -322.146089 where: bonds (distance) C4'-P energy: -56.115 bonds (distance) P-C4' energy: -59.034 flat angles C4'-P-C4' energy: -75.085 flat angles P-C4'-P energy: -45.178 tors. eta vs tors. theta energy: -86.734 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1114.839456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.839456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.839456 (E_RNA) where: Base-Base interactions energy: -643.186 where: short stacking energy: -266.578 Base-Backbone interact. energy: -2.301 local terms energy: -289.352418 where: bonds (distance) C4'-P energy: -59.325 bonds (distance) P-C4' energy: -59.656 flat angles C4'-P-C4' energy: -64.483 flat angles P-C4'-P energy: -42.459 tors. eta vs tors. theta energy: -63.430 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1108.989741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.989741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.189741 (E_RNA) where: Base-Base interactions energy: -620.751 where: short stacking energy: -275.026 Base-Backbone interact. energy: 0.180 local terms energy: -315.617990 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -69.166 flat angles C4'-P-C4' energy: -64.704 flat angles P-C4'-P energy: -47.825 tors. eta vs tors. theta energy: -74.610 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1046.822849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.822849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.022849 (E_RNA) where: Base-Base interactions energy: -588.426 where: short stacking energy: -247.506 Base-Backbone interact. energy: 1.514 local terms energy: -296.109992 where: bonds (distance) C4'-P energy: -60.852 bonds (distance) P-C4' energy: -70.508 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -42.706 tors. eta vs tors. theta energy: -67.132 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -900.185658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.185658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.785658 (E_RNA) where: Base-Base interactions energy: -521.460 where: short stacking energy: -235.289 Base-Backbone interact. energy: 1.210 local terms energy: -266.535754 where: bonds (distance) C4'-P energy: -59.939 bonds (distance) P-C4' energy: -67.807 flat angles C4'-P-C4' energy: -65.050 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -55.400 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -834.452355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.452355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.252355 (E_RNA) where: Base-Base interactions energy: -465.006 where: short stacking energy: -184.869 Base-Backbone interact. energy: -1.451 local terms energy: -225.794734 where: bonds (distance) C4'-P energy: -55.053 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1390.473551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.473551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.873551 (E_RNA) where: Base-Base interactions energy: -882.629 where: short stacking energy: -329.814 Base-Backbone interact. energy: -0.284 local terms energy: -368.960574 where: bonds (distance) C4'-P energy: -68.315 bonds (distance) P-C4' energy: -72.484 flat angles C4'-P-C4' energy: -79.227 flat angles P-C4'-P energy: -52.721 tors. eta vs tors. theta energy: -96.214 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1363.568461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.568461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.568461 (E_RNA) where: Base-Base interactions energy: -813.178 where: short stacking energy: -345.104 Base-Backbone interact. energy: 4.355 local terms energy: -374.745605 where: bonds (distance) C4'-P energy: -61.314 bonds (distance) P-C4' energy: -73.768 flat angles C4'-P-C4' energy: -78.168 flat angles P-C4'-P energy: -52.654 tors. eta vs tors. theta energy: -108.842 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1336.110941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.110941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.910941 (E_RNA) where: Base-Base interactions energy: -838.256 where: short stacking energy: -334.626 Base-Backbone interact. energy: -1.298 local terms energy: -318.356798 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -76.664 flat angles P-C4'-P energy: -45.281 tors. eta vs tors. theta energy: -93.079 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1246.139022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.139022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.739022 (E_RNA) where: Base-Base interactions energy: -742.823 where: short stacking energy: -293.756 Base-Backbone interact. energy: -1.511 local terms energy: -325.404880 where: bonds (distance) C4'-P energy: -60.032 bonds (distance) P-C4' energy: -65.352 flat angles C4'-P-C4' energy: -74.921 flat angles P-C4'-P energy: -41.703 tors. eta vs tors. theta energy: -83.396 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1173.852489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.852489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.252489 (E_RNA) where: Base-Base interactions energy: -706.723 where: short stacking energy: -313.769 Base-Backbone interact. energy: -0.260 local terms energy: -319.269546 where: bonds (distance) C4'-P energy: -57.293 bonds (distance) P-C4' energy: -61.399 flat angles C4'-P-C4' energy: -80.731 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -86.432 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1100.593191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.593191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.993191 (E_RNA) where: Base-Base interactions energy: -632.802 where: short stacking energy: -250.204 Base-Backbone interact. energy: -2.648 local terms energy: -290.543918 where: bonds (distance) C4'-P energy: -59.974 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -68.780 flat angles P-C4'-P energy: -44.195 tors. eta vs tors. theta energy: -62.841 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1092.657857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.657857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.057857 (E_RNA) where: Base-Base interactions energy: -637.054 where: short stacking energy: -258.567 Base-Backbone interact. energy: 0.295 local terms energy: -290.298808 where: bonds (distance) C4'-P energy: -51.180 bonds (distance) P-C4' energy: -69.418 flat angles C4'-P-C4' energy: -69.878 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -72.900 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1052.686254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.686254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.286254 (E_RNA) where: Base-Base interactions energy: -613.183 where: short stacking energy: -248.863 Base-Backbone interact. energy: -0.988 local terms energy: -271.114656 where: bonds (distance) C4'-P energy: -58.745 bonds (distance) P-C4' energy: -56.968 flat angles C4'-P-C4' energy: -61.502 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -62.092 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -854.008882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.008882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.408882 (E_RNA) where: Base-Base interactions energy: -505.022 where: short stacking energy: -218.561 Base-Backbone interact. energy: -0.386 local terms energy: -237.000840 where: bonds (distance) C4'-P energy: -51.828 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -53.465 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -890.650014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.650014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.850014 (E_RNA) where: Base-Base interactions energy: -495.043 where: short stacking energy: -211.227 Base-Backbone interact. energy: 4.304 local terms energy: -263.110829 where: bonds (distance) C4'-P energy: -59.817 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -62.539 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -62.424 Dist. restrs. and SS energy: -136.800 (S_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: 270 Temperature: 0.900000 Total energy: -1389.347829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.347829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.147829 (E_RNA) where: Base-Base interactions energy: -835.228 where: short stacking energy: -344.398 Base-Backbone interact. energy: 1.289 local terms energy: -377.209148 where: bonds (distance) C4'-P energy: -61.390 bonds (distance) P-C4' energy: -71.930 flat angles C4'-P-C4' energy: -82.082 flat angles P-C4'-P energy: -52.860 tors. eta vs tors. theta energy: -108.948 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1343.715184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.715184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.515184 (E_RNA) where: Base-Base interactions energy: -848.625 where: short stacking energy: -322.182 Base-Backbone interact. energy: -1.928 local terms energy: -350.962074 where: bonds (distance) C4'-P energy: -61.500 bonds (distance) P-C4' energy: -71.072 flat angles C4'-P-C4' energy: -72.000 flat angles P-C4'-P energy: -51.886 tors. eta vs tors. theta energy: -94.503 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1355.720224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.720224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.120224 (E_RNA) where: Base-Base interactions energy: -830.588 where: short stacking energy: -329.995 Base-Backbone interact. energy: -1.014 local terms energy: -349.517712 where: bonds (distance) C4'-P energy: -65.378 bonds (distance) P-C4' energy: -67.480 flat angles C4'-P-C4' energy: -78.143 flat angles P-C4'-P energy: -47.159 tors. eta vs tors. theta energy: -91.358 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1236.678083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.678083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.078083 (E_RNA) where: Base-Base interactions energy: -746.441 where: short stacking energy: -296.842 Base-Backbone interact. energy: 0.332 local terms energy: -315.968846 where: bonds (distance) C4'-P energy: -66.510 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -75.525 flat angles P-C4'-P energy: -39.453 tors. eta vs tors. theta energy: -83.359 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1185.923300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.923300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.323300 (E_RNA) where: Base-Base interactions energy: -713.550 where: short stacking energy: -304.669 Base-Backbone interact. energy: 0.832 local terms energy: -325.605511 where: bonds (distance) C4'-P energy: -62.500 bonds (distance) P-C4' energy: -55.626 flat angles C4'-P-C4' energy: -76.840 flat angles P-C4'-P energy: -39.885 tors. eta vs tors. theta energy: -90.754 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1093.054116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.054116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.654116 (E_RNA) where: Base-Base interactions energy: -609.048 where: short stacking energy: -250.951 Base-Backbone interact. energy: -1.927 local terms energy: -305.678848 where: bonds (distance) C4'-P energy: -56.048 bonds (distance) P-C4' energy: -70.981 flat angles C4'-P-C4' energy: -67.023 flat angles P-C4'-P energy: -43.500 tors. eta vs tors. theta energy: -68.126 Dist. restrs. and SS energy: -176.400 (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: 270 Temperature: 1.200000 Total energy: -1086.550756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.550756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.950756 (E_RNA) where: Base-Base interactions energy: -614.286 where: short stacking energy: -250.947 Base-Backbone interact. energy: 3.846 local terms energy: -301.510708 where: bonds (distance) C4'-P energy: -57.436 bonds (distance) P-C4' energy: -70.996 flat angles C4'-P-C4' energy: -69.427 flat angles P-C4'-P energy: -45.707 tors. eta vs tors. theta energy: -57.945 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1031.491361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.491361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.891361 (E_RNA) where: Base-Base interactions energy: -571.919 where: short stacking energy: -218.220 Base-Backbone interact. energy: -1.258 local terms energy: -283.714026 where: bonds (distance) C4'-P energy: -59.762 bonds (distance) P-C4' energy: -54.521 flat angles C4'-P-C4' energy: -67.792 flat angles P-C4'-P energy: -45.257 tors. eta vs tors. theta energy: -56.381 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -873.327612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.327612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.927612 (E_RNA) where: Base-Base interactions energy: -495.223 where: short stacking energy: -205.830 Base-Backbone interact. energy: 0.939 local terms energy: -238.643869 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -56.720 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -55.776 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -806.973587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.973587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.573587 (E_RNA) where: Base-Base interactions energy: -471.849 where: short stacking energy: -201.530 Base-Backbone interact. energy: -1.563 local terms energy: -220.161541 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -61.124 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1403.998685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.998685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.798685 (E_RNA) where: Base-Base interactions energy: -841.137 where: short stacking energy: -367.466 Base-Backbone interact. energy: -1.510 local terms energy: -383.151791 where: bonds (distance) C4'-P energy: -63.782 bonds (distance) P-C4' energy: -74.131 flat angles C4'-P-C4' energy: -77.696 flat angles P-C4'-P energy: -61.096 tors. eta vs tors. theta energy: -106.446 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1358.082658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.082658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.082658 (E_RNA) where: Base-Base interactions energy: -855.412 where: short stacking energy: -331.249 Base-Backbone interact. energy: -0.823 local terms energy: -357.847226 where: bonds (distance) C4'-P energy: -59.206 bonds (distance) P-C4' energy: -67.550 flat angles C4'-P-C4' energy: -86.533 flat angles P-C4'-P energy: -49.110 tors. eta vs tors. theta energy: -95.448 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1319.823284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.823284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.623284 (E_RNA) where: Base-Base interactions energy: -807.310 where: short stacking energy: -322.197 Base-Backbone interact. energy: -0.243 local terms energy: -334.070480 where: bonds (distance) C4'-P energy: -68.140 bonds (distance) P-C4' energy: -61.743 flat angles C4'-P-C4' energy: -73.039 flat angles P-C4'-P energy: -44.693 tors. eta vs tors. theta energy: -86.456 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1229.611281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.611281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.211281 (E_RNA) where: Base-Base interactions energy: -747.317 where: short stacking energy: -321.464 Base-Backbone interact. energy: -1.618 local terms energy: -331.275501 where: bonds (distance) C4'-P energy: -60.935 bonds (distance) P-C4' energy: -61.526 flat angles C4'-P-C4' energy: -69.732 flat angles P-C4'-P energy: -44.271 tors. eta vs tors. theta energy: -94.812 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1200.323223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.323223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.723223 (E_RNA) where: Base-Base interactions energy: -730.765 where: short stacking energy: -289.956 Base-Backbone interact. energy: -1.820 local terms energy: -293.138654 where: bonds (distance) C4'-P energy: -55.864 bonds (distance) P-C4' energy: -57.095 flat angles C4'-P-C4' energy: -69.952 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -74.777 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1114.056562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.056562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.456562 (E_RNA) where: Base-Base interactions energy: -624.350 where: short stacking energy: -276.850 Base-Backbone interact. energy: 0.439 local terms energy: -315.545789 where: bonds (distance) C4'-P energy: -51.888 bonds (distance) P-C4' energy: -74.899 flat angles C4'-P-C4' energy: -73.069 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -77.244 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1078.151394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.151394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.751394 (E_RNA) where: Base-Base interactions energy: -659.280 where: short stacking energy: -261.183 Base-Backbone interact. energy: -0.713 local terms energy: -241.758147 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -58.979 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1005.754577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.754577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.154577 (E_RNA) where: Base-Base interactions energy: -580.179 where: short stacking energy: -218.640 Base-Backbone interact. energy: 1.344 local terms energy: -252.319413 where: bonds (distance) C4'-P energy: -55.923 bonds (distance) P-C4' energy: -64.403 flat angles C4'-P-C4' energy: -52.878 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -870.072604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.072604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.472604 (E_RNA) where: Base-Base interactions energy: -496.146 where: short stacking energy: -207.065 Base-Backbone interact. energy: -1.105 local terms energy: -234.222531 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -815.692190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.692190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.092190 (E_RNA) where: Base-Base interactions energy: -464.377 where: short stacking energy: -180.579 Base-Backbone interact. energy: 0.557 local terms energy: -240.271785 where: bonds (distance) C4'-P energy: -53.989 bonds (distance) P-C4' energy: -61.880 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1419.053249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.053249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.853249 (E_RNA) where: Base-Base interactions energy: -876.916 where: short stacking energy: -352.602 Base-Backbone interact. energy: -1.752 local terms energy: -362.185028 where: bonds (distance) C4'-P energy: -62.164 bonds (distance) P-C4' energy: -65.097 flat angles C4'-P-C4' energy: -75.159 flat angles P-C4'-P energy: -52.430 tors. eta vs tors. theta energy: -107.336 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1365.665367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.665367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.665367 (E_RNA) where: Base-Base interactions energy: -864.250 where: short stacking energy: -340.556 Base-Backbone interact. energy: 0.635 local terms energy: -358.050753 where: bonds (distance) C4'-P energy: -59.602 bonds (distance) P-C4' energy: -61.610 flat angles C4'-P-C4' energy: -75.488 flat angles P-C4'-P energy: -65.599 tors. eta vs tors. theta energy: -95.751 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1317.499798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.499798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.499798 (E_RNA) where: Base-Base interactions energy: -790.169 where: short stacking energy: -318.159 Base-Backbone interact. energy: 3.253 local terms energy: -350.583917 where: bonds (distance) C4'-P energy: -67.894 bonds (distance) P-C4' energy: -66.584 flat angles C4'-P-C4' energy: -72.512 flat angles P-C4'-P energy: -56.165 tors. eta vs tors. theta energy: -87.429 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1233.257235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.257235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.857235 (E_RNA) where: Base-Base interactions energy: -761.368 where: short stacking energy: -311.981 Base-Backbone interact. energy: -0.748 local terms energy: -321.741158 where: bonds (distance) C4'-P energy: -67.729 bonds (distance) P-C4' energy: -58.271 flat angles C4'-P-C4' energy: -70.814 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -87.511 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1203.419576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.419576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.619576 (E_RNA) where: Base-Base interactions energy: -713.067 where: short stacking energy: -289.772 Base-Backbone interact. energy: -1.927 local terms energy: -315.625547 where: bonds (distance) C4'-P energy: -54.515 bonds (distance) P-C4' energy: -71.497 flat angles C4'-P-C4' energy: -63.567 flat angles P-C4'-P energy: -53.623 tors. eta vs tors. theta energy: -72.424 Dist. restrs. and SS energy: -172.800 (S_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: 272 Temperature: 1.150000 Total energy: -1106.344971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.344971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.344971 (E_RNA) where: Base-Base interactions energy: -630.283 where: short stacking energy: -247.970 Base-Backbone interact. energy: -0.404 local terms energy: -304.657209 where: bonds (distance) C4'-P energy: -60.081 bonds (distance) P-C4' energy: -56.059 flat angles C4'-P-C4' energy: -71.838 flat angles P-C4'-P energy: -46.360 tors. eta vs tors. theta energy: -70.319 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1108.201726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.201726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.601726 (E_RNA) where: Base-Base interactions energy: -650.960 where: short stacking energy: -262.072 Base-Backbone interact. energy: -2.104 local terms energy: -280.538591 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -57.212 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -71.564 Dist. restrs. and SS energy: -174.600 (S_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: 272 Temperature: 1.250000 Total energy: -1060.770255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.770255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.770255 (E_RNA) where: Base-Base interactions energy: -624.619 where: short stacking energy: -255.488 Base-Backbone interact. energy: -2.600 local terms energy: -262.551211 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -53.528 flat angles C4'-P-C4' energy: -60.817 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -65.690 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -883.931171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.931171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.131171 (E_RNA) where: Base-Base interactions energy: -487.619 where: short stacking energy: -209.517 Base-Backbone interact. energy: -0.445 local terms energy: -259.067434 where: bonds (distance) C4'-P energy: -56.233 bonds (distance) P-C4' energy: -57.059 flat angles C4'-P-C4' energy: -66.966 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -814.370472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.370472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.970472 (E_RNA) where: Base-Base interactions energy: -467.367 where: short stacking energy: -191.936 Base-Backbone interact. energy: 0.894 local terms energy: -234.497560 where: bonds (distance) C4'-P energy: -55.565 bonds (distance) P-C4' energy: -53.002 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -53.201 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1442.708688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.708688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.708688 (E_RNA) where: Base-Base interactions energy: -878.278 where: short stacking energy: -364.850 Base-Backbone interact. energy: -0.891 local terms energy: -383.540138 where: bonds (distance) C4'-P energy: -69.462 bonds (distance) P-C4' energy: -68.496 flat angles C4'-P-C4' energy: -83.861 flat angles P-C4'-P energy: -53.578 tors. eta vs tors. theta energy: -108.143 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1368.976764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.976764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.976764 (E_RNA) where: Base-Base interactions energy: -868.476 where: short stacking energy: -333.573 Base-Backbone interact. energy: 2.482 local terms energy: -358.982657 where: bonds (distance) C4'-P energy: -71.450 bonds (distance) P-C4' energy: -66.450 flat angles C4'-P-C4' energy: -77.732 flat angles P-C4'-P energy: -50.524 tors. eta vs tors. theta energy: -92.826 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1320.790640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.790640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.790640 (E_RNA) where: Base-Base interactions energy: -808.919 where: short stacking energy: -321.058 Base-Backbone interact. energy: -1.844 local terms energy: -330.027555 where: bonds (distance) C4'-P energy: -56.603 bonds (distance) P-C4' energy: -64.442 flat angles C4'-P-C4' energy: -70.910 flat angles P-C4'-P energy: -49.131 tors. eta vs tors. theta energy: -88.942 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1226.545706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.545706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.745706 (E_RNA) where: Base-Base interactions energy: -747.882 where: short stacking energy: -317.537 Base-Backbone interact. energy: -2.147 local terms energy: -330.717193 where: bonds (distance) C4'-P energy: -58.913 bonds (distance) P-C4' energy: -61.935 flat angles C4'-P-C4' energy: -73.334 flat angles P-C4'-P energy: -49.032 tors. eta vs tors. theta energy: -87.503 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1218.366430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.366430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.366430 (E_RNA) where: Base-Base interactions energy: -725.510 where: short stacking energy: -291.146 Base-Backbone interact. energy: -2.265 local terms energy: -319.590783 where: bonds (distance) C4'-P energy: -61.334 bonds (distance) P-C4' energy: -59.830 flat angles C4'-P-C4' energy: -76.695 flat angles P-C4'-P energy: -48.253 tors. eta vs tors. theta energy: -73.478 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1130.921754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.921754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.721754 (E_RNA) where: Base-Base interactions energy: -634.524 where: short stacking energy: -265.564 Base-Backbone interact. energy: -0.699 local terms energy: -317.498353 where: bonds (distance) C4'-P energy: -65.048 bonds (distance) P-C4' energy: -59.570 flat angles C4'-P-C4' energy: -70.315 flat angles P-C4'-P energy: -46.314 tors. eta vs tors. theta energy: -76.252 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1060.515840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.515840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.115840 (E_RNA) where: Base-Base interactions energy: -614.370 where: short stacking energy: -242.933 Base-Backbone interact. energy: 2.127 local terms energy: -271.872876 where: bonds (distance) C4'-P energy: -57.229 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -52.076 tors. eta vs tors. theta energy: -62.374 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1068.711642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.711642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.111642 (E_RNA) where: Base-Base interactions energy: -611.524 where: short stacking energy: -252.183 Base-Backbone interact. energy: 0.993 local terms energy: -283.580470 where: bonds (distance) C4'-P energy: -70.069 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -62.813 flat angles P-C4'-P energy: -42.151 tors. eta vs tors. theta energy: -64.494 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -879.327056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.327056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.927056 (E_RNA) where: Base-Base interactions energy: -486.446 where: short stacking energy: -214.629 Base-Backbone interact. energy: -0.009 local terms energy: -252.471760 where: bonds (distance) C4'-P energy: -54.586 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -66.109 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -817.171767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.171767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.371767 (E_RNA) where: Base-Base interactions energy: -468.233 where: short stacking energy: -180.476 Base-Backbone interact. energy: -2.028 local terms energy: -237.110066 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -60.005 flat angles C4'-P-C4' energy: -60.546 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1426.490325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.490325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.290325 (E_RNA) where: Base-Base interactions energy: -853.895 where: short stacking energy: -346.439 Base-Backbone interact. energy: -1.664 local terms energy: -392.730980 where: bonds (distance) C4'-P energy: -72.314 bonds (distance) P-C4' energy: -77.805 flat angles C4'-P-C4' energy: -78.938 flat angles P-C4'-P energy: -60.477 tors. eta vs tors. theta energy: -103.196 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1364.746993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.746993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.746993 (E_RNA) where: Base-Base interactions energy: -885.997 where: short stacking energy: -340.841 Base-Backbone interact. energy: -2.201 local terms energy: -332.548827 where: bonds (distance) C4'-P energy: -66.514 bonds (distance) P-C4' energy: -66.461 flat angles C4'-P-C4' energy: -76.318 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -86.900 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1246.541035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.541035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.741035 (E_RNA) where: Base-Base interactions energy: -766.255 where: short stacking energy: -312.064 Base-Backbone interact. energy: -1.607 local terms energy: -332.878890 where: bonds (distance) C4'-P energy: -65.644 bonds (distance) P-C4' energy: -57.403 flat angles C4'-P-C4' energy: -76.014 flat angles P-C4'-P energy: -52.510 tors. eta vs tors. theta energy: -81.308 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1291.148582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.148582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.948582 (E_RNA) where: Base-Base interactions energy: -787.485 where: short stacking energy: -320.447 Base-Backbone interact. energy: 2.420 local terms energy: -327.883493 where: bonds (distance) C4'-P energy: -60.462 bonds (distance) P-C4' energy: -68.507 flat angles C4'-P-C4' energy: -63.541 flat angles P-C4'-P energy: -51.349 tors. eta vs tors. theta energy: -84.025 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1212.408141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.408141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.208141 (E_RNA) where: Base-Base interactions energy: -716.473 where: short stacking energy: -288.137 Base-Backbone interact. energy: 3.954 local terms energy: -321.688816 where: bonds (distance) C4'-P energy: -65.157 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -72.158 flat angles P-C4'-P energy: -58.313 tors. eta vs tors. theta energy: -72.593 Dist. restrs. and SS energy: -178.200 (S_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: 274 Temperature: 1.150000 Total energy: -1125.150539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.150539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.550539 (E_RNA) where: Base-Base interactions energy: -622.723 where: short stacking energy: -269.068 Base-Backbone interact. energy: -1.775 local terms energy: -335.052262 where: bonds (distance) C4'-P energy: -58.048 bonds (distance) P-C4' energy: -77.343 flat angles C4'-P-C4' energy: -81.008 flat angles P-C4'-P energy: -47.750 tors. eta vs tors. theta energy: -70.904 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1117.774593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.774593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.374593 (E_RNA) where: Base-Base interactions energy: -667.690 where: short stacking energy: -274.155 Base-Backbone interact. energy: 1.655 local terms energy: -275.339170 where: bonds (distance) C4'-P energy: -53.635 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -66.907 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -73.141 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1064.831724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.831724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.431724 (E_RNA) where: Base-Base interactions energy: -630.495 where: short stacking energy: -257.227 Base-Backbone interact. energy: -0.644 local terms energy: -257.291933 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -64.436 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -56.410 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -900.556046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.556046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.556046 (E_RNA) where: Base-Base interactions energy: -517.710 where: short stacking energy: -229.098 Base-Backbone interact. energy: 1.543 local terms energy: -249.388655 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -55.730 flat angles C4'-P-C4' energy: -64.761 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -52.998 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -778.222059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.222059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.422059 (E_RNA) where: Base-Base interactions energy: -446.380 where: short stacking energy: -184.260 Base-Backbone interact. energy: 0.632 local terms energy: -222.674184 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1411.366698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.366698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.966698 (E_RNA) where: Base-Base interactions energy: -847.946 where: short stacking energy: -335.905 Base-Backbone interact. energy: -0.410 local terms energy: -386.610876 where: bonds (distance) C4'-P energy: -70.494 bonds (distance) P-C4' energy: -73.838 flat angles C4'-P-C4' energy: -78.588 flat angles P-C4'-P energy: -59.715 tors. eta vs tors. theta energy: -103.976 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1350.786587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.786587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.786587 (E_RNA) where: Base-Base interactions energy: -857.746 where: short stacking energy: -322.503 Base-Backbone interact. energy: -1.750 local terms energy: -347.290065 where: bonds (distance) C4'-P energy: -65.375 bonds (distance) P-C4' energy: -60.143 flat angles C4'-P-C4' energy: -77.466 flat angles P-C4'-P energy: -55.495 tors. eta vs tors. theta energy: -88.811 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1257.848253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.848253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.248253 (E_RNA) where: Base-Base interactions energy: -766.042 where: short stacking energy: -319.881 Base-Backbone interact. energy: -3.363 local terms energy: -340.843110 where: bonds (distance) C4'-P energy: -65.069 bonds (distance) P-C4' energy: -68.863 flat angles C4'-P-C4' energy: -71.288 flat angles P-C4'-P energy: -49.100 tors. eta vs tors. theta energy: -86.523 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1267.634987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.634987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.834987 (E_RNA) where: Base-Base interactions energy: -771.124 where: short stacking energy: -299.238 Base-Backbone interact. energy: 3.999 local terms energy: -327.709979 where: bonds (distance) C4'-P energy: -66.584 bonds (distance) P-C4' energy: -70.657 flat angles C4'-P-C4' energy: -67.564 flat angles P-C4'-P energy: -47.590 tors. eta vs tors. theta energy: -75.315 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1191.587205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.587205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.187205 (E_RNA) where: Base-Base interactions energy: -720.217 where: short stacking energy: -298.614 Base-Backbone interact. energy: 2.135 local terms energy: -297.104680 where: bonds (distance) C4'-P energy: -53.069 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -70.689 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -78.539 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1149.797515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.797515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.597515 (E_RNA) where: Base-Base interactions energy: -658.383 where: short stacking energy: -260.694 Base-Backbone interact. energy: 0.227 local terms energy: -313.441255 where: bonds (distance) C4'-P energy: -53.868 bonds (distance) P-C4' energy: -73.859 flat angles C4'-P-C4' energy: -72.831 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -69.582 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1087.337236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.337236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.537236 (E_RNA) where: Base-Base interactions energy: -625.739 where: short stacking energy: -249.124 Base-Backbone interact. energy: 1.015 local terms energy: -289.812884 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -67.505 flat angles C4'-P-C4' energy: -68.326 flat angles P-C4'-P energy: -47.451 tors. eta vs tors. theta energy: -61.444 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1051.086787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.086787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.886787 (E_RNA) where: Base-Base interactions energy: -614.262 where: short stacking energy: -256.721 Base-Backbone interact. energy: 2.645 local terms energy: -261.270357 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -59.184 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -65.727 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -900.067777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.067777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.667777 (E_RNA) where: Base-Base interactions energy: -501.499 where: short stacking energy: -222.104 Base-Backbone interact. energy: -0.284 local terms energy: -257.884850 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -60.244 flat angles P-C4'-P energy: -47.443 tors. eta vs tors. theta energy: -53.073 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -759.762700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.762700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.962700 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -185.025 Base-Backbone interact. energy: -1.082 local terms energy: -220.740617 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -60.391 flat angles C4'-P-C4' energy: -56.574 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1409.328424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.328424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.728424 (E_RNA) where: Base-Base interactions energy: -863.180 where: short stacking energy: -356.249 Base-Backbone interact. energy: -1.061 local terms energy: -370.487541 where: bonds (distance) C4'-P energy: -62.788 bonds (distance) P-C4' energy: -69.612 flat angles C4'-P-C4' energy: -76.401 flat angles P-C4'-P energy: -52.069 tors. eta vs tors. theta energy: -109.617 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1336.212301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.212301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.012301 (E_RNA) where: Base-Base interactions energy: -847.201 where: short stacking energy: -332.711 Base-Backbone interact. energy: -1.972 local terms energy: -344.839596 where: bonds (distance) C4'-P energy: -73.676 bonds (distance) P-C4' energy: -68.356 flat angles C4'-P-C4' energy: -64.603 flat angles P-C4'-P energy: -49.592 tors. eta vs tors. theta energy: -88.613 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1320.163695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.163695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.763695 (E_RNA) where: Base-Base interactions energy: -802.417 where: short stacking energy: -321.597 Base-Backbone interact. energy: -1.551 local terms energy: -339.795620 where: bonds (distance) C4'-P energy: -67.582 bonds (distance) P-C4' energy: -62.700 flat angles C4'-P-C4' energy: -75.490 flat angles P-C4'-P energy: -41.142 tors. eta vs tors. theta energy: -92.882 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1238.934153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.934153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.334153 (E_RNA) where: Base-Base interactions energy: -746.572 where: short stacking energy: -303.467 Base-Backbone interact. energy: -2.069 local terms energy: -342.693566 where: bonds (distance) C4'-P energy: -66.735 bonds (distance) P-C4' energy: -60.317 flat angles C4'-P-C4' energy: -72.438 flat angles P-C4'-P energy: -54.104 tors. eta vs tors. theta energy: -89.100 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1179.977515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.977515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.777515 (E_RNA) where: Base-Base interactions energy: -698.479 where: short stacking energy: -278.407 Base-Backbone interact. energy: -0.581 local terms energy: -302.717710 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -69.984 flat angles C4'-P-C4' energy: -60.764 flat angles P-C4'-P energy: -47.270 tors. eta vs tors. theta energy: -71.547 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1134.068734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.068734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.068734 (E_RNA) where: Base-Base interactions energy: -654.966 where: short stacking energy: -278.507 Base-Backbone interact. energy: -1.722 local terms energy: -306.380853 where: bonds (distance) C4'-P energy: -65.305 bonds (distance) P-C4' energy: -61.004 flat angles C4'-P-C4' energy: -67.517 flat angles P-C4'-P energy: -44.202 tors. eta vs tors. theta energy: -68.353 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1095.438298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.438298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.438298 (E_RNA) where: Base-Base interactions energy: -638.480 where: short stacking energy: -276.613 Base-Backbone interact. energy: -2.395 local terms energy: -274.563832 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -61.103 flat angles C4'-P-C4' energy: -62.466 flat angles P-C4'-P energy: -43.892 tors. eta vs tors. theta energy: -65.335 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1035.247243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.247243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.047243 (E_RNA) where: Base-Base interactions energy: -581.408 where: short stacking energy: -217.832 Base-Backbone interact. energy: -0.965 local terms energy: -274.674365 where: bonds (distance) C4'-P energy: -55.996 bonds (distance) P-C4' energy: -73.079 flat angles C4'-P-C4' energy: -60.244 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -52.999 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -921.559344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.559344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.959344 (E_RNA) where: Base-Base interactions energy: -535.284 where: short stacking energy: -236.985 Base-Backbone interact. energy: 1.249 local terms energy: -248.924263 where: bonds (distance) C4'-P energy: -54.752 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -58.668 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -807.623584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.623584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.223584 (E_RNA) where: Base-Base interactions energy: -458.716 where: short stacking energy: -180.556 Base-Backbone interact. energy: 0.929 local terms energy: -236.436585 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -60.128 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1417.212330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.212330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.812330 (E_RNA) where: Base-Base interactions energy: -861.701 where: short stacking energy: -353.014 Base-Backbone interact. energy: -1.220 local terms energy: -377.891172 where: bonds (distance) C4'-P energy: -68.777 bonds (distance) P-C4' energy: -72.335 flat angles C4'-P-C4' energy: -77.387 flat angles P-C4'-P energy: -52.890 tors. eta vs tors. theta energy: -106.502 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1372.323825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.323825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.123825 (E_RNA) where: Base-Base interactions energy: -876.705 where: short stacking energy: -341.032 Base-Backbone interact. energy: -0.788 local terms energy: -352.631236 where: bonds (distance) C4'-P energy: -63.708 bonds (distance) P-C4' energy: -60.182 flat angles C4'-P-C4' energy: -78.217 flat angles P-C4'-P energy: -50.559 tors. eta vs tors. theta energy: -99.966 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1325.674119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.674119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.074119 (E_RNA) where: Base-Base interactions energy: -815.316 where: short stacking energy: -307.829 Base-Backbone interact. energy: -2.168 local terms energy: -333.590362 where: bonds (distance) C4'-P energy: -66.830 bonds (distance) P-C4' energy: -59.870 flat angles C4'-P-C4' energy: -67.617 flat angles P-C4'-P energy: -49.990 tors. eta vs tors. theta energy: -89.282 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1226.081312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.081312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.281312 (E_RNA) where: Base-Base interactions energy: -743.106 where: short stacking energy: -323.680 Base-Backbone interact. energy: 1.441 local terms energy: -338.615491 where: bonds (distance) C4'-P energy: -59.833 bonds (distance) P-C4' energy: -60.787 flat angles C4'-P-C4' energy: -76.191 flat angles P-C4'-P energy: -44.976 tors. eta vs tors. theta energy: -96.828 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1196.536912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.536912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.936912 (E_RNA) where: Base-Base interactions energy: -716.605 where: short stacking energy: -284.886 Base-Backbone interact. energy: 0.565 local terms energy: -305.896559 where: bonds (distance) C4'-P energy: -53.088 bonds (distance) P-C4' energy: -72.518 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -47.737 tors. eta vs tors. theta energy: -75.912 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1128.986495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.986495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.586495 (E_RNA) where: Base-Base interactions energy: -661.421 where: short stacking energy: -265.572 Base-Backbone interact. energy: 1.372 local terms energy: -292.537257 where: bonds (distance) C4'-P energy: -56.400 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -68.374 flat angles P-C4'-P energy: -41.409 tors. eta vs tors. theta energy: -64.632 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1092.484497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.484497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.484497 (E_RNA) where: Base-Base interactions energy: -619.051 where: short stacking energy: -257.055 Base-Backbone interact. energy: -0.703 local terms energy: -301.730321 where: bonds (distance) C4'-P energy: -60.662 bonds (distance) P-C4' energy: -64.828 flat angles C4'-P-C4' energy: -69.343 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -70.406 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1078.176775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.176775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.776775 (E_RNA) where: Base-Base interactions energy: -612.838 where: short stacking energy: -243.620 Base-Backbone interact. energy: -2.494 local terms energy: -286.444416 where: bonds (distance) C4'-P energy: -62.883 bonds (distance) P-C4' energy: -64.129 flat angles C4'-P-C4' energy: -57.267 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -68.645 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -863.974741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.974741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.974741 (E_RNA) where: Base-Base interactions energy: -487.233 where: short stacking energy: -208.944 Base-Backbone interact. energy: -0.360 local terms energy: -241.381587 where: bonds (distance) C4'-P energy: -60.769 bonds (distance) P-C4' energy: -55.356 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -814.711779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.711779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.311779 (E_RNA) where: Base-Base interactions energy: -477.375 where: short stacking energy: -196.113 Base-Backbone interact. energy: 1.050 local terms energy: -224.987066 where: bonds (distance) C4'-P energy: -54.661 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1408.164238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.164238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.164238 (E_RNA) where: Base-Base interactions energy: -857.387 where: short stacking energy: -355.407 Base-Backbone interact. energy: -0.031 local terms energy: -370.745272 where: bonds (distance) C4'-P energy: -77.531 bonds (distance) P-C4' energy: -68.161 flat angles C4'-P-C4' energy: -80.118 flat angles P-C4'-P energy: -47.466 tors. eta vs tors. theta energy: -97.470 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1383.769950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.769950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.969950 (E_RNA) where: Base-Base interactions energy: -890.517 where: short stacking energy: -339.504 Base-Backbone interact. energy: -1.102 local terms energy: -346.350545 where: bonds (distance) C4'-P energy: -56.272 bonds (distance) P-C4' energy: -59.792 flat angles C4'-P-C4' energy: -74.765 flat angles P-C4'-P energy: -58.503 tors. eta vs tors. theta energy: -97.019 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1337.835074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.835074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.835074 (E_RNA) where: Base-Base interactions energy: -810.116 where: short stacking energy: -315.610 Base-Backbone interact. energy: 0.011 local terms energy: -347.729703 where: bonds (distance) C4'-P energy: -61.942 bonds (distance) P-C4' energy: -77.575 flat angles C4'-P-C4' energy: -75.573 flat angles P-C4'-P energy: -45.368 tors. eta vs tors. theta energy: -87.273 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1211.465780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.465780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.465780 (E_RNA) where: Base-Base interactions energy: -716.654 where: short stacking energy: -295.680 Base-Backbone interact. energy: -0.538 local terms energy: -350.273929 where: bonds (distance) C4'-P energy: -64.392 bonds (distance) P-C4' energy: -71.298 flat angles C4'-P-C4' energy: -70.655 flat angles P-C4'-P energy: -51.642 tors. eta vs tors. theta energy: -92.287 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1201.957574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.957574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.757574 (E_RNA) where: Base-Base interactions energy: -726.236 where: short stacking energy: -299.707 Base-Backbone interact. energy: 2.236 local terms energy: -299.757932 where: bonds (distance) C4'-P energy: -53.192 bonds (distance) P-C4' energy: -69.729 flat angles C4'-P-C4' energy: -54.497 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -81.744 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1104.932895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.932895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.332895 (E_RNA) where: Base-Base interactions energy: -633.058 where: short stacking energy: -264.592 Base-Backbone interact. energy: -1.257 local terms energy: -296.018150 where: bonds (distance) C4'-P energy: -60.288 bonds (distance) P-C4' energy: -65.307 flat angles C4'-P-C4' energy: -67.573 flat angles P-C4'-P energy: -38.737 tors. eta vs tors. theta energy: -64.113 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1059.060995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.060995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.660995 (E_RNA) where: Base-Base interactions energy: -604.283 where: short stacking energy: -235.878 Base-Backbone interact. energy: 1.345 local terms energy: -279.723375 where: bonds (distance) C4'-P energy: -58.069 bonds (distance) P-C4' energy: -59.577 flat angles C4'-P-C4' energy: -71.569 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -58.178 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1025.512765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.512765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.912765 (E_RNA) where: Base-Base interactions energy: -606.313 where: short stacking energy: -262.738 Base-Backbone interact. energy: -0.113 local terms energy: -244.486429 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -64.262 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -823.818957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.818957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.018957 (E_RNA) where: Base-Base interactions energy: -481.670 where: short stacking energy: -200.080 Base-Backbone interact. energy: 0.918 local terms energy: -233.267333 where: bonds (distance) C4'-P energy: -62.718 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -826.078743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.078743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.878743 (E_RNA) where: Base-Base interactions energy: -431.490 where: short stacking energy: -180.116 Base-Backbone interact. energy: -0.523 local terms energy: -251.865353 where: bonds (distance) C4'-P energy: -61.561 bonds (distance) P-C4' energy: -63.978 flat angles C4'-P-C4' energy: -65.142 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1401.676148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.676148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.276148 (E_RNA) where: Base-Base interactions energy: -854.934 where: short stacking energy: -345.364 Base-Backbone interact. energy: -0.596 local terms energy: -369.746474 where: bonds (distance) C4'-P energy: -70.686 bonds (distance) P-C4' energy: -70.519 flat angles C4'-P-C4' energy: -70.338 flat angles P-C4'-P energy: -48.246 tors. eta vs tors. theta energy: -109.957 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1359.270941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.270941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.270941 (E_RNA) where: Base-Base interactions energy: -818.616 where: short stacking energy: -318.071 Base-Backbone interact. energy: -0.007 local terms energy: -360.647542 where: bonds (distance) C4'-P energy: -69.314 bonds (distance) P-C4' energy: -73.693 flat angles C4'-P-C4' energy: -73.791 flat angles P-C4'-P energy: -52.283 tors. eta vs tors. theta energy: -91.567 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1353.929297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.929297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.529297 (E_RNA) where: Base-Base interactions energy: -849.157 where: short stacking energy: -316.162 Base-Backbone interact. energy: -1.399 local terms energy: -362.973598 where: bonds (distance) C4'-P energy: -61.678 bonds (distance) P-C4' energy: -72.591 flat angles C4'-P-C4' energy: -77.433 flat angles P-C4'-P energy: -52.416 tors. eta vs tors. theta energy: -98.855 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1202.387929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.387929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.587929 (E_RNA) where: Base-Base interactions energy: -730.695 where: short stacking energy: -297.971 Base-Backbone interact. energy: 0.540 local terms energy: -326.433197 where: bonds (distance) C4'-P energy: -64.753 bonds (distance) P-C4' energy: -58.890 flat angles C4'-P-C4' energy: -71.826 flat angles P-C4'-P energy: -44.184 tors. eta vs tors. theta energy: -86.781 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1250.047882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.047882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.847882 (E_RNA) where: Base-Base interactions energy: -743.922 where: short stacking energy: -299.507 Base-Backbone interact. energy: 0.931 local terms energy: -328.857754 where: bonds (distance) C4'-P energy: -63.926 bonds (distance) P-C4' energy: -61.754 flat angles C4'-P-C4' energy: -73.596 flat angles P-C4'-P energy: -45.603 tors. eta vs tors. theta energy: -83.978 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1123.000526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.000526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.400526 (E_RNA) where: Base-Base interactions energy: -644.140 where: short stacking energy: -264.953 Base-Backbone interact. energy: -1.679 local terms energy: -302.581913 where: bonds (distance) C4'-P energy: -59.895 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -70.470 flat angles P-C4'-P energy: -50.271 tors. eta vs tors. theta energy: -60.750 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1055.030248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.030248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.430248 (E_RNA) where: Base-Base interactions energy: -607.358 where: short stacking energy: -245.536 Base-Backbone interact. energy: 1.258 local terms energy: -274.330031 where: bonds (distance) C4'-P energy: -51.602 bonds (distance) P-C4' energy: -63.970 flat angles C4'-P-C4' energy: -67.476 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -60.806 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1009.937014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.937014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.537014 (E_RNA) where: Base-Base interactions energy: -575.267 where: short stacking energy: -228.559 Base-Backbone interact. energy: 3.191 local terms energy: -261.461204 where: bonds (distance) C4'-P energy: -55.405 bonds (distance) P-C4' energy: -61.801 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -58.757 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -847.104380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.104380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.704380 (E_RNA) where: Base-Base interactions energy: -493.340 where: short stacking energy: -212.158 Base-Backbone interact. energy: 1.216 local terms energy: -241.580550 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -53.805 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -41.199 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -813.301567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.301567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.501567 (E_RNA) where: Base-Base interactions energy: -426.849 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.387 local terms energy: -249.265001 where: bonds (distance) C4'-P energy: -63.419 bonds (distance) P-C4' energy: -62.720 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -45.710 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1418.443672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.443672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.243672 (E_RNA) where: Base-Base interactions energy: -877.164 where: short stacking energy: -346.149 Base-Backbone interact. energy: -0.566 local terms energy: -362.514298 where: bonds (distance) C4'-P energy: -69.390 bonds (distance) P-C4' energy: -64.810 flat angles C4'-P-C4' energy: -76.091 flat angles P-C4'-P energy: -47.277 tors. eta vs tors. theta energy: -104.946 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1386.549467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.549467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.349467 (E_RNA) where: Base-Base interactions energy: -820.418 where: short stacking energy: -325.003 Base-Backbone interact. energy: -1.268 local terms energy: -386.663862 where: bonds (distance) C4'-P energy: -74.370 bonds (distance) P-C4' energy: -74.543 flat angles C4'-P-C4' energy: -78.747 flat angles P-C4'-P energy: -53.132 tors. eta vs tors. theta energy: -105.871 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1323.315136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.315136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.515136 (E_RNA) where: Base-Base interactions energy: -829.469 where: short stacking energy: -321.643 Base-Backbone interact. energy: 2.194 local terms energy: -350.239960 where: bonds (distance) C4'-P energy: -61.540 bonds (distance) P-C4' energy: -72.904 flat angles C4'-P-C4' energy: -70.590 flat angles P-C4'-P energy: -49.887 tors. eta vs tors. theta energy: -95.319 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1195.613535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.613535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.413535 (E_RNA) where: Base-Base interactions energy: -713.193 where: short stacking energy: -284.617 Base-Backbone interact. energy: -1.936 local terms energy: -329.285243 where: bonds (distance) C4'-P energy: -65.917 bonds (distance) P-C4' energy: -67.964 flat angles C4'-P-C4' energy: -72.626 flat angles P-C4'-P energy: -46.717 tors. eta vs tors. theta energy: -76.060 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1249.253420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.253420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.653420 (E_RNA) where: Base-Base interactions energy: -742.298 where: short stacking energy: -310.097 Base-Backbone interact. energy: -1.030 local terms energy: -331.324864 where: bonds (distance) C4'-P energy: -67.768 bonds (distance) P-C4' energy: -77.592 flat angles C4'-P-C4' energy: -65.667 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -74.778 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1107.675304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.675304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.475304 (E_RNA) where: Base-Base interactions energy: -631.859 where: short stacking energy: -256.310 Base-Backbone interact. energy: -0.009 local terms energy: -297.607789 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -65.210 flat angles C4'-P-C4' energy: -71.964 flat angles P-C4'-P energy: -46.443 tors. eta vs tors. theta energy: -72.344 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1074.058977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.058977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.858977 (E_RNA) where: Base-Base interactions energy: -624.961 where: short stacking energy: -254.678 Base-Backbone interact. energy: 1.117 local terms energy: -281.015424 where: bonds (distance) C4'-P energy: -70.534 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -63.269 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -58.041 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1025.357204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.357204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.157204 (E_RNA) where: Base-Base interactions energy: -567.512 where: short stacking energy: -229.566 Base-Backbone interact. energy: 3.558 local terms energy: -283.203239 where: bonds (distance) C4'-P energy: -61.825 bonds (distance) P-C4' energy: -60.109 flat angles C4'-P-C4' energy: -62.236 flat angles P-C4'-P energy: -40.260 tors. eta vs tors. theta energy: -58.773 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -804.115411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.115411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.515411 (E_RNA) where: Base-Base interactions energy: -465.179 where: short stacking energy: -190.603 Base-Backbone interact. energy: -2.127 local terms energy: -225.209032 where: bonds (distance) C4'-P energy: -59.221 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -22.819 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -892.607992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.607992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.607992 (E_RNA) where: Base-Base interactions energy: -478.078 where: short stacking energy: -173.191 Base-Backbone interact. energy: -2.507 local terms energy: -250.022615 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -77.621 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1395.605733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.605733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.405733 (E_RNA) where: Base-Base interactions energy: -854.183 where: short stacking energy: -337.975 Base-Backbone interact. energy: 0.464 local terms energy: -363.687132 where: bonds (distance) C4'-P energy: -71.810 bonds (distance) P-C4' energy: -63.901 flat angles C4'-P-C4' energy: -75.926 flat angles P-C4'-P energy: -56.026 tors. eta vs tors. theta energy: -96.024 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1388.648206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.648206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.248206 (E_RNA) where: Base-Base interactions energy: -819.596 where: short stacking energy: -325.417 Base-Backbone interact. energy: -3.022 local terms energy: -389.630440 where: bonds (distance) C4'-P energy: -74.356 bonds (distance) P-C4' energy: -71.201 flat angles C4'-P-C4' energy: -80.381 flat angles P-C4'-P energy: -57.594 tors. eta vs tors. theta energy: -106.099 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1330.114944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.114944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.314944 (E_RNA) where: Base-Base interactions energy: -831.535 where: short stacking energy: -327.066 Base-Backbone interact. energy: -1.848 local terms energy: -350.931228 where: bonds (distance) C4'-P energy: -63.459 bonds (distance) P-C4' energy: -65.619 flat angles C4'-P-C4' energy: -68.729 flat angles P-C4'-P energy: -56.780 tors. eta vs tors. theta energy: -96.345 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1282.641712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.641712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.441712 (E_RNA) where: Base-Base interactions energy: -763.794 where: short stacking energy: -312.713 Base-Backbone interact. energy: -0.811 local terms energy: -339.836588 where: bonds (distance) C4'-P energy: -62.212 bonds (distance) P-C4' energy: -67.958 flat angles C4'-P-C4' energy: -71.894 flat angles P-C4'-P energy: -49.329 tors. eta vs tors. theta energy: -88.444 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1176.828797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.828797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.628797 (E_RNA) where: Base-Base interactions energy: -711.101 where: short stacking energy: -279.226 Base-Backbone interact. energy: -0.037 local terms energy: -323.489866 where: bonds (distance) C4'-P energy: -62.924 bonds (distance) P-C4' energy: -60.386 flat angles C4'-P-C4' energy: -67.789 flat angles P-C4'-P energy: -47.047 tors. eta vs tors. theta energy: -85.343 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1097.852764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.852764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.852764 (E_RNA) where: Base-Base interactions energy: -639.095 where: short stacking energy: -260.467 Base-Backbone interact. energy: -2.440 local terms energy: -276.317485 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -63.894 flat angles C4'-P-C4' energy: -59.714 flat angles P-C4'-P energy: -46.966 tors. eta vs tors. theta energy: -60.962 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1100.540017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.540017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.940017 (E_RNA) where: Base-Base interactions energy: -639.862 where: short stacking energy: -263.022 Base-Backbone interact. energy: 1.891 local terms energy: -287.969150 where: bonds (distance) C4'-P energy: -59.455 bonds (distance) P-C4' energy: -53.843 flat angles C4'-P-C4' energy: -69.553 flat angles P-C4'-P energy: -44.182 tors. eta vs tors. theta energy: -60.937 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1078.985171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.985171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.585171 (E_RNA) where: Base-Base interactions energy: -609.246 where: short stacking energy: -246.353 Base-Backbone interact. energy: -1.823 local terms energy: -291.516068 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -55.169 flat angles C4'-P-C4' energy: -66.750 flat angles P-C4'-P energy: -44.554 tors. eta vs tors. theta energy: -69.736 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -836.461134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.461134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.461134 (E_RNA) where: Base-Base interactions energy: -465.819 where: short stacking energy: -192.972 Base-Backbone interact. energy: -0.017 local terms energy: -262.625620 where: bonds (distance) C4'-P energy: -54.055 bonds (distance) P-C4' energy: -62.270 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -45.104 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -919.978382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.978382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.978382 (E_RNA) where: Base-Base interactions energy: -498.759 where: short stacking energy: -195.200 Base-Backbone interact. energy: -1.872 local terms energy: -248.346689 where: bonds (distance) C4'-P energy: -59.176 bonds (distance) P-C4' energy: -63.501 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1401.681947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.681947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.681947 (E_RNA) where: Base-Base interactions energy: -853.659 where: short stacking energy: -364.607 Base-Backbone interact. energy: -0.517 local terms energy: -367.505803 where: bonds (distance) C4'-P energy: -64.600 bonds (distance) P-C4' energy: -68.073 flat angles C4'-P-C4' energy: -81.108 flat angles P-C4'-P energy: -52.180 tors. eta vs tors. theta energy: -101.545 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1378.154364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.154364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.954364 (E_RNA) where: Base-Base interactions energy: -828.640 where: short stacking energy: -329.086 Base-Backbone interact. energy: 0.177 local terms energy: -371.491393 where: bonds (distance) C4'-P energy: -64.544 bonds (distance) P-C4' energy: -70.969 flat angles C4'-P-C4' energy: -83.361 flat angles P-C4'-P energy: -56.291 tors. eta vs tors. theta energy: -96.326 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1320.334020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.334020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.734020 (E_RNA) where: Base-Base interactions energy: -826.138 where: short stacking energy: -338.979 Base-Backbone interact. energy: -1.362 local terms energy: -354.233366 where: bonds (distance) C4'-P energy: -69.817 bonds (distance) P-C4' energy: -62.620 flat angles C4'-P-C4' energy: -71.663 flat angles P-C4'-P energy: -49.717 tors. eta vs tors. theta energy: -100.416 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1239.360409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.360409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.760409 (E_RNA) where: Base-Base interactions energy: -737.631 where: short stacking energy: -311.257 Base-Backbone interact. energy: 0.279 local terms energy: -327.408442 where: bonds (distance) C4'-P energy: -62.596 bonds (distance) P-C4' energy: -60.728 flat angles C4'-P-C4' energy: -63.946 flat angles P-C4'-P energy: -53.723 tors. eta vs tors. theta energy: -86.415 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1172.586825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.586825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.186825 (E_RNA) where: Base-Base interactions energy: -704.092 where: short stacking energy: -273.566 Base-Backbone interact. energy: -3.118 local terms energy: -288.976823 where: bonds (distance) C4'-P energy: -55.089 bonds (distance) P-C4' energy: -59.420 flat angles C4'-P-C4' energy: -65.464 flat angles P-C4'-P energy: -43.699 tors. eta vs tors. theta energy: -65.305 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1164.525551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.525551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.325551 (E_RNA) where: Base-Base interactions energy: -683.027 where: short stacking energy: -276.998 Base-Backbone interact. energy: 2.203 local terms energy: -332.501609 where: bonds (distance) C4'-P energy: -72.271 bonds (distance) P-C4' energy: -59.130 flat angles C4'-P-C4' energy: -73.665 flat angles P-C4'-P energy: -49.350 tors. eta vs tors. theta energy: -78.085 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1095.311301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.311301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.111301 (E_RNA) where: Base-Base interactions energy: -633.978 where: short stacking energy: -266.155 Base-Backbone interact. energy: -1.226 local terms energy: -290.908012 where: bonds (distance) C4'-P energy: -63.832 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -69.746 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -70.749 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -998.805237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.805237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.005237 (E_RNA) where: Base-Base interactions energy: -547.820 where: short stacking energy: -222.957 Base-Backbone interact. energy: -1.129 local terms energy: -277.056993 where: bonds (distance) C4'-P energy: -71.877 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -64.350 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -927.739528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.739528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.539528 (E_RNA) where: Base-Base interactions energy: -516.305 where: short stacking energy: -212.421 Base-Backbone interact. energy: 2.902 local terms energy: -254.136010 where: bonds (distance) C4'-P energy: -53.205 bonds (distance) P-C4' energy: -64.409 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -812.627678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.627678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.627678 (E_RNA) where: Base-Base interactions energy: -461.081 where: short stacking energy: -203.866 Base-Backbone interact. energy: -1.060 local terms energy: -242.486802 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -62.511 flat angles P-C4'-P energy: -44.402 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1405.647977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.647977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.647977 (E_RNA) where: Base-Base interactions energy: -861.966 where: short stacking energy: -355.769 Base-Backbone interact. energy: -2.083 local terms energy: -361.598722 where: bonds (distance) C4'-P energy: -65.412 bonds (distance) P-C4' energy: -68.835 flat angles C4'-P-C4' energy: -74.530 flat angles P-C4'-P energy: -49.939 tors. eta vs tors. theta energy: -102.882 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1363.691270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.691270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.291270 (E_RNA) where: Base-Base interactions energy: -821.385 where: short stacking energy: -326.477 Base-Backbone interact. energy: -0.531 local terms energy: -365.375812 where: bonds (distance) C4'-P energy: -66.715 bonds (distance) P-C4' energy: -76.925 flat angles C4'-P-C4' energy: -78.019 flat angles P-C4'-P energy: -57.201 tors. eta vs tors. theta energy: -86.516 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1332.793967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.793967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.593967 (E_RNA) where: Base-Base interactions energy: -846.760 where: short stacking energy: -341.518 Base-Backbone interact. energy: -2.464 local terms energy: -341.370265 where: bonds (distance) C4'-P energy: -66.593 bonds (distance) P-C4' energy: -58.659 flat angles C4'-P-C4' energy: -75.027 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -100.517 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1217.057561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.057561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.057561 (E_RNA) where: Base-Base interactions energy: -714.553 where: short stacking energy: -297.346 Base-Backbone interact. energy: 2.760 local terms energy: -325.264211 where: bonds (distance) C4'-P energy: -59.826 bonds (distance) P-C4' energy: -72.574 flat angles C4'-P-C4' energy: -60.908 flat angles P-C4'-P energy: -49.876 tors. eta vs tors. theta energy: -82.081 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1188.112560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.112560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.512560 (E_RNA) where: Base-Base interactions energy: -681.777 where: short stacking energy: -284.685 Base-Backbone interact. energy: -2.400 local terms energy: -329.335034 where: bonds (distance) C4'-P energy: -67.241 bonds (distance) P-C4' energy: -71.607 flat angles C4'-P-C4' energy: -64.195 flat angles P-C4'-P energy: -47.917 tors. eta vs tors. theta energy: -78.375 Dist. restrs. and SS energy: -174.600 (S_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: 283 Temperature: 1.150000 Total energy: -1100.793207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.793207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.793207 (E_RNA) where: Base-Base interactions energy: -622.578 where: short stacking energy: -259.879 Base-Backbone interact. energy: -1.736 local terms energy: -296.479507 where: bonds (distance) C4'-P energy: -56.229 bonds (distance) P-C4' energy: -60.085 flat angles C4'-P-C4' energy: -68.714 flat angles P-C4'-P energy: -42.248 tors. eta vs tors. theta energy: -69.204 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1101.689859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.689859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.289859 (E_RNA) where: Base-Base interactions energy: -637.123 where: short stacking energy: -249.278 Base-Backbone interact. energy: -2.628 local terms energy: -312.539195 where: bonds (distance) C4'-P energy: -61.614 bonds (distance) P-C4' energy: -68.303 flat angles C4'-P-C4' energy: -64.040 flat angles P-C4'-P energy: -52.592 tors. eta vs tors. theta energy: -65.991 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1021.460240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.460240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.860240 (E_RNA) where: Base-Base interactions energy: -560.495 where: short stacking energy: -247.562 Base-Backbone interact. energy: 0.774 local terms energy: -287.139040 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -61.563 flat angles C4'-P-C4' energy: -64.152 flat angles P-C4'-P energy: -43.201 tors. eta vs tors. theta energy: -70.297 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1034.068904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.068904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.268904 (E_RNA) where: Base-Base interactions energy: -576.101 where: short stacking energy: -236.884 Base-Backbone interact. energy: -1.834 local terms energy: -283.333678 where: bonds (distance) C4'-P energy: -56.793 bonds (distance) P-C4' energy: -62.719 flat angles C4'-P-C4' energy: -67.064 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -61.625 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -777.984439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.984439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.784439 (E_RNA) where: Base-Base interactions energy: -453.928 where: short stacking energy: -183.567 Base-Backbone interact. energy: 0.036 local terms energy: -217.892072 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1404.986154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.986154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.586154 (E_RNA) where: Base-Base interactions energy: -853.282 where: short stacking energy: -345.234 Base-Backbone interact. energy: -1.106 local terms energy: -374.198521 where: bonds (distance) C4'-P energy: -63.689 bonds (distance) P-C4' energy: -67.384 flat angles C4'-P-C4' energy: -80.360 flat angles P-C4'-P energy: -57.874 tors. eta vs tors. theta energy: -104.892 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1357.832732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.832732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.632732 (E_RNA) where: Base-Base interactions energy: -833.447 where: short stacking energy: -322.381 Base-Backbone interact. energy: 1.004 local terms energy: -347.190091 where: bonds (distance) C4'-P energy: -68.766 bonds (distance) P-C4' energy: -62.687 flat angles C4'-P-C4' energy: -78.822 flat angles P-C4'-P energy: -47.499 tors. eta vs tors. theta energy: -89.416 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1296.037666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.037666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.037666 (E_RNA) where: Base-Base interactions energy: -818.129 where: short stacking energy: -319.667 Base-Backbone interact. energy: -1.586 local terms energy: -332.323150 where: bonds (distance) C4'-P energy: -59.384 bonds (distance) P-C4' energy: -62.874 flat angles C4'-P-C4' energy: -68.755 flat angles P-C4'-P energy: -47.271 tors. eta vs tors. theta energy: -94.039 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1227.474778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.474778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.274778 (E_RNA) where: Base-Base interactions energy: -725.212 where: short stacking energy: -297.675 Base-Backbone interact. energy: 2.053 local terms energy: -326.115442 where: bonds (distance) C4'-P energy: -62.642 bonds (distance) P-C4' energy: -60.653 flat angles C4'-P-C4' energy: -69.751 flat angles P-C4'-P energy: -53.450 tors. eta vs tors. theta energy: -79.620 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1186.689712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.689712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.489712 (E_RNA) where: Base-Base interactions energy: -692.206 where: short stacking energy: -275.742 Base-Backbone interact. energy: -0.995 local terms energy: -315.288892 where: bonds (distance) C4'-P energy: -56.836 bonds (distance) P-C4' energy: -68.254 flat angles C4'-P-C4' energy: -66.804 flat angles P-C4'-P energy: -47.370 tors. eta vs tors. theta energy: -76.024 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1074.406128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.406128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.006128 (E_RNA) where: Base-Base interactions energy: -609.280 where: short stacking energy: -254.009 Base-Backbone interact. energy: -3.177 local terms energy: -285.549063 where: bonds (distance) C4'-P energy: -57.908 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -66.802 flat angles P-C4'-P energy: -45.383 tors. eta vs tors. theta energy: -61.902 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1108.656483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.656483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.056483 (E_RNA) where: Base-Base interactions energy: -667.774 where: short stacking energy: -261.651 Base-Backbone interact. energy: 4.674 local terms energy: -297.956417 where: bonds (distance) C4'-P energy: -64.128 bonds (distance) P-C4' energy: -66.563 flat angles C4'-P-C4' energy: -64.755 flat angles P-C4'-P energy: -40.582 tors. eta vs tors. theta energy: -61.929 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1015.655727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.655727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.055727 (E_RNA) where: Base-Base interactions energy: -584.681 where: short stacking energy: -243.858 Base-Backbone interact. energy: 0.431 local terms energy: -256.806070 where: bonds (distance) C4'-P energy: -54.694 bonds (distance) P-C4' energy: -56.570 flat angles C4'-P-C4' energy: -70.958 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1021.172226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.172226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.972226 (E_RNA) where: Base-Base interactions energy: -584.656 where: short stacking energy: -239.997 Base-Backbone interact. energy: -1.109 local terms energy: -257.207438 where: bonds (distance) C4'-P energy: -47.477 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -58.662 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -62.560 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -787.958876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.958876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.558876 (E_RNA) where: Base-Base interactions energy: -446.126 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.423 local terms energy: -228.010270 where: bonds (distance) C4'-P energy: -58.580 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -42.921 tors. eta vs tors. theta energy: -29.316 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1397.744802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.744802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.144802 (E_RNA) where: Base-Base interactions energy: -863.260 where: short stacking energy: -356.944 Base-Backbone interact. energy: -1.426 local terms energy: -358.458663 where: bonds (distance) C4'-P energy: -62.759 bonds (distance) P-C4' energy: -58.860 flat angles C4'-P-C4' energy: -75.725 flat angles P-C4'-P energy: -54.431 tors. eta vs tors. theta energy: -106.684 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1360.790737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.790737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.390737 (E_RNA) where: Base-Base interactions energy: -808.580 where: short stacking energy: -326.696 Base-Backbone interact. energy: -2.385 local terms energy: -373.425833 where: bonds (distance) C4'-P energy: -75.972 bonds (distance) P-C4' energy: -76.288 flat angles C4'-P-C4' energy: -78.247 flat angles P-C4'-P energy: -51.991 tors. eta vs tors. theta energy: -90.928 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1301.011903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.011903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.211903 (E_RNA) where: Base-Base interactions energy: -820.404 where: short stacking energy: -324.440 Base-Backbone interact. energy: 0.036 local terms energy: -343.844324 where: bonds (distance) C4'-P energy: -63.151 bonds (distance) P-C4' energy: -66.601 flat angles C4'-P-C4' energy: -72.163 flat angles P-C4'-P energy: -46.572 tors. eta vs tors. theta energy: -95.357 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1214.870733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.870733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.270733 (E_RNA) where: Base-Base interactions energy: -724.153 where: short stacking energy: -291.608 Base-Backbone interact. energy: 2.369 local terms energy: -318.485994 where: bonds (distance) C4'-P energy: -65.822 bonds (distance) P-C4' energy: -62.482 flat angles C4'-P-C4' energy: -67.396 flat angles P-C4'-P energy: -47.852 tors. eta vs tors. theta energy: -74.934 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1193.147592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.147592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.947592 (E_RNA) where: Base-Base interactions energy: -738.577 where: short stacking energy: -298.420 Base-Backbone interact. energy: 1.450 local terms energy: -277.820231 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -61.447 flat angles C4'-P-C4' energy: -66.873 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -74.412 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1136.405409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.405409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.605409 (E_RNA) where: Base-Base interactions energy: -675.358 where: short stacking energy: -266.167 Base-Backbone interact. energy: -0.305 local terms energy: -314.941925 where: bonds (distance) C4'-P energy: -62.407 bonds (distance) P-C4' energy: -63.311 flat angles C4'-P-C4' energy: -69.995 flat angles P-C4'-P energy: -43.531 tors. eta vs tors. theta energy: -75.698 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1060.157097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.157097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.957097 (E_RNA) where: Base-Base interactions energy: -594.444 where: short stacking energy: -263.204 Base-Backbone interact. energy: 1.310 local terms energy: -288.823128 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -67.549 flat angles C4'-P-C4' energy: -69.690 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -68.343 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1049.865765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.865765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.865765 (E_RNA) where: Base-Base interactions energy: -582.910 where: short stacking energy: -249.915 Base-Backbone interact. energy: -0.989 local terms energy: -294.966369 where: bonds (distance) C4'-P energy: -55.446 bonds (distance) P-C4' energy: -66.127 flat angles C4'-P-C4' energy: -68.554 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -73.512 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -989.157422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.157422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.757422 (E_RNA) where: Base-Base interactions energy: -568.628 where: short stacking energy: -234.580 Base-Backbone interact. energy: -0.501 local terms energy: -243.628689 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -56.561 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -758.613400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.613400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.213400 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.428 local terms energy: -211.801274 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -62.225 flat angles C4'-P-C4' energy: -55.467 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -19.539 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1401.926846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.926846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.526846 (E_RNA) where: Base-Base interactions energy: -847.115 where: short stacking energy: -332.172 Base-Backbone interact. energy: -2.140 local terms energy: -376.271755 where: bonds (distance) C4'-P energy: -62.058 bonds (distance) P-C4' energy: -79.424 flat angles C4'-P-C4' energy: -80.382 flat angles P-C4'-P energy: -53.590 tors. eta vs tors. theta energy: -100.817 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1381.329950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.329950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.329950 (E_RNA) where: Base-Base interactions energy: -848.908 where: short stacking energy: -333.454 Base-Backbone interact. energy: -0.034 local terms energy: -352.388654 where: bonds (distance) C4'-P energy: -57.951 bonds (distance) P-C4' energy: -74.259 flat angles C4'-P-C4' energy: -78.634 flat angles P-C4'-P energy: -51.397 tors. eta vs tors. theta energy: -90.148 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1295.153651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.153651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.153651 (E_RNA) where: Base-Base interactions energy: -815.714 where: short stacking energy: -325.710 Base-Backbone interact. energy: -0.570 local terms energy: -334.870065 where: bonds (distance) C4'-P energy: -63.423 bonds (distance) P-C4' energy: -55.119 flat angles C4'-P-C4' energy: -74.202 flat angles P-C4'-P energy: -50.014 tors. eta vs tors. theta energy: -92.112 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1232.524085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.524085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.124085 (E_RNA) where: Base-Base interactions energy: -747.130 where: short stacking energy: -297.714 Base-Backbone interact. energy: -1.074 local terms energy: -307.919553 where: bonds (distance) C4'-P energy: -72.715 bonds (distance) P-C4' energy: -52.749 flat angles C4'-P-C4' energy: -58.439 flat angles P-C4'-P energy: -47.172 tors. eta vs tors. theta energy: -76.845 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1174.132322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.132322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.932322 (E_RNA) where: Base-Base interactions energy: -678.568 where: short stacking energy: -273.997 Base-Backbone interact. energy: -2.663 local terms energy: -314.701819 where: bonds (distance) C4'-P energy: -51.568 bonds (distance) P-C4' energy: -70.819 flat angles C4'-P-C4' energy: -70.165 flat angles P-C4'-P energy: -48.547 tors. eta vs tors. theta energy: -73.602 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1125.126094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.126094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.726094 (E_RNA) where: Base-Base interactions energy: -672.110 where: short stacking energy: -279.428 Base-Backbone interact. energy: -2.154 local terms energy: -301.462105 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -61.442 flat angles C4'-P-C4' energy: -61.224 flat angles P-C4'-P energy: -42.293 tors. eta vs tors. theta energy: -83.860 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1095.412259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.412259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.212259 (E_RNA) where: Base-Base interactions energy: -627.615 where: short stacking energy: -266.157 Base-Backbone interact. energy: 2.403 local terms energy: -292.000017 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -73.636 flat angles P-C4'-P energy: -43.266 tors. eta vs tors. theta energy: -75.426 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1058.718576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.718576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.318576 (E_RNA) where: Base-Base interactions energy: -601.449 where: short stacking energy: -233.203 Base-Backbone interact. energy: 1.692 local terms energy: -282.561961 where: bonds (distance) C4'-P energy: -59.823 bonds (distance) P-C4' energy: -61.612 flat angles C4'-P-C4' energy: -63.927 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -58.693 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -978.005767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.005767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.805767 (E_RNA) where: Base-Base interactions energy: -538.407 where: short stacking energy: -225.040 Base-Backbone interact. energy: -1.596 local terms energy: -259.802996 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -59.028 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -43.972 tors. eta vs tors. theta energy: -54.045 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -687.951140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.951140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.151140 (E_RNA) where: Base-Base interactions energy: -351.179 where: short stacking energy: -152.565 Base-Backbone interact. energy: -0.719 local terms energy: -226.253010 where: bonds (distance) C4'-P energy: -62.999 bonds (distance) P-C4' energy: -59.170 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -20.313 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1395.758529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.758529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.758529 (E_RNA) where: Base-Base interactions energy: -849.822 where: short stacking energy: -344.496 Base-Backbone interact. energy: -2.527 local terms energy: -363.409659 where: bonds (distance) C4'-P energy: -69.361 bonds (distance) P-C4' energy: -65.325 flat angles C4'-P-C4' energy: -78.119 flat angles P-C4'-P energy: -47.397 tors. eta vs tors. theta energy: -103.208 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1364.478769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.478769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.278769 (E_RNA) where: Base-Base interactions energy: -848.235 where: short stacking energy: -338.789 Base-Backbone interact. energy: -0.274 local terms energy: -337.768912 where: bonds (distance) C4'-P energy: -54.726 bonds (distance) P-C4' energy: -56.922 flat angles C4'-P-C4' energy: -78.058 flat angles P-C4'-P energy: -57.992 tors. eta vs tors. theta energy: -90.071 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1314.424802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.424802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.824802 (E_RNA) where: Base-Base interactions energy: -826.163 where: short stacking energy: -323.639 Base-Backbone interact. energy: -0.939 local terms energy: -348.722510 where: bonds (distance) C4'-P energy: -59.389 bonds (distance) P-C4' energy: -61.219 flat angles C4'-P-C4' energy: -82.987 flat angles P-C4'-P energy: -50.863 tors. eta vs tors. theta energy: -94.264 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1271.199455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.199455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.599455 (E_RNA) where: Base-Base interactions energy: -741.771 where: short stacking energy: -297.539 Base-Backbone interact. energy: -1.997 local terms energy: -352.831073 where: bonds (distance) C4'-P energy: -66.601 bonds (distance) P-C4' energy: -64.603 flat angles C4'-P-C4' energy: -80.584 flat angles P-C4'-P energy: -53.200 tors. eta vs tors. theta energy: -87.842 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1162.625434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.625434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.425434 (E_RNA) where: Base-Base interactions energy: -702.365 where: short stacking energy: -266.101 Base-Backbone interact. energy: -1.017 local terms energy: -281.043488 where: bonds (distance) C4'-P energy: -49.118 bonds (distance) P-C4' energy: -57.901 flat angles C4'-P-C4' energy: -65.836 flat angles P-C4'-P energy: -40.540 tors. eta vs tors. theta energy: -67.649 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1175.519957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.519957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.319957 (E_RNA) where: Base-Base interactions energy: -714.513 where: short stacking energy: -299.454 Base-Backbone interact. energy: -2.077 local terms energy: -307.730051 where: bonds (distance) C4'-P energy: -70.131 bonds (distance) P-C4' energy: -55.740 flat angles C4'-P-C4' energy: -59.612 flat angles P-C4'-P energy: -46.829 tors. eta vs tors. theta energy: -75.418 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1054.879077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.879077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.679077 (E_RNA) where: Base-Base interactions energy: -586.870 where: short stacking energy: -253.563 Base-Backbone interact. energy: -1.344 local terms energy: -288.465107 where: bonds (distance) C4'-P energy: -53.846 bonds (distance) P-C4' energy: -70.213 flat angles C4'-P-C4' energy: -67.067 flat angles P-C4'-P energy: -39.889 tors. eta vs tors. theta energy: -57.449 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1016.933364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.933364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.933364 (E_RNA) where: Base-Base interactions energy: -578.296 where: short stacking energy: -237.236 Base-Backbone interact. energy: 1.291 local terms energy: -259.928422 where: bonds (distance) C4'-P energy: -57.919 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -64.329 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1002.956922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.956922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.356922 (E_RNA) where: Base-Base interactions energy: -579.976 where: short stacking energy: -230.003 Base-Backbone interact. energy: -0.517 local terms energy: -247.864419 where: bonds (distance) C4'-P energy: -50.947 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -62.943 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -57.308 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -713.581129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.581129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.181129 (E_RNA) where: Base-Base interactions energy: -376.073 where: short stacking energy: -182.447 Base-Backbone interact. energy: 2.961 local terms energy: -227.069427 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -53.315 flat angles C4'-P-C4' energy: -60.142 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1415.512764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.512764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.912764 (E_RNA) where: Base-Base interactions energy: -875.816 where: short stacking energy: -358.081 Base-Backbone interact. energy: -2.018 local terms energy: -363.078495 where: bonds (distance) C4'-P energy: -72.097 bonds (distance) P-C4' energy: -70.018 flat angles C4'-P-C4' energy: -78.148 flat angles P-C4'-P energy: -40.960 tors. eta vs tors. theta energy: -101.855 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -1372.863064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.863064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.863064 (E_RNA) where: Base-Base interactions energy: -835.215 where: short stacking energy: -340.766 Base-Backbone interact. energy: 0.577 local terms energy: -358.225239 where: bonds (distance) C4'-P energy: -64.019 bonds (distance) P-C4' energy: -70.539 flat angles C4'-P-C4' energy: -77.275 flat angles P-C4'-P energy: -51.352 tors. eta vs tors. theta energy: -95.040 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1278.652290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.652290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.052290 (E_RNA) where: Base-Base interactions energy: -758.563 where: short stacking energy: -312.185 Base-Backbone interact. energy: -3.564 local terms energy: -341.925660 where: bonds (distance) C4'-P energy: -62.831 bonds (distance) P-C4' energy: -74.987 flat angles C4'-P-C4' energy: -75.187 flat angles P-C4'-P energy: -49.412 tors. eta vs tors. theta energy: -79.508 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1316.212822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.212822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.612822 (E_RNA) where: Base-Base interactions energy: -817.834 where: short stacking energy: -331.615 Base-Backbone interact. energy: 2.586 local terms energy: -362.364997 where: bonds (distance) C4'-P energy: -65.594 bonds (distance) P-C4' energy: -63.736 flat angles C4'-P-C4' energy: -81.535 flat angles P-C4'-P energy: -54.475 tors. eta vs tors. theta energy: -97.025 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1173.451896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.451896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.651896 (E_RNA) where: Base-Base interactions energy: -690.590 where: short stacking energy: -276.839 Base-Backbone interact. energy: -0.930 local terms energy: -318.132472 where: bonds (distance) C4'-P energy: -60.561 bonds (distance) P-C4' energy: -63.423 flat angles C4'-P-C4' energy: -71.684 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -80.751 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1157.576847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.576847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.976847 (E_RNA) where: Base-Base interactions energy: -680.721 where: short stacking energy: -281.764 Base-Backbone interact. energy: -1.323 local terms energy: -327.933003 where: bonds (distance) C4'-P energy: -67.732 bonds (distance) P-C4' energy: -68.010 flat angles C4'-P-C4' energy: -60.533 flat angles P-C4'-P energy: -45.629 tors. eta vs tors. theta energy: -86.028 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1057.273766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.273766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.873766 (E_RNA) where: Base-Base interactions energy: -599.787 where: short stacking energy: -258.821 Base-Backbone interact. energy: -0.484 local terms energy: -280.603522 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -62.150 flat angles C4'-P-C4' energy: -75.532 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -64.842 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1006.565685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.565685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.365685 (E_RNA) where: Base-Base interactions energy: -540.633 where: short stacking energy: -231.611 Base-Backbone interact. energy: -1.518 local terms energy: -286.214376 where: bonds (distance) C4'-P energy: -52.217 bonds (distance) P-C4' energy: -65.472 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -45.654 tors. eta vs tors. theta energy: -65.971 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -989.446314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.446314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.246314 (E_RNA) where: Base-Base interactions energy: -561.291 where: short stacking energy: -218.715 Base-Backbone interact. energy: -1.485 local terms energy: -248.470243 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -59.801 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -704.148596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.148596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.348596 (E_RNA) where: Base-Base interactions energy: -392.391 where: short stacking energy: -167.389 Base-Backbone interact. energy: 0.668 local terms energy: -202.625480 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -53.797 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -23.070 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1404.716721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.716721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.516721 (E_RNA) where: Base-Base interactions energy: -863.692 where: short stacking energy: -346.515 Base-Backbone interact. energy: -3.246 local terms energy: -359.578833 where: bonds (distance) C4'-P energy: -65.298 bonds (distance) P-C4' energy: -60.795 flat angles C4'-P-C4' energy: -76.562 flat angles P-C4'-P energy: -46.386 tors. eta vs tors. theta energy: -110.537 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1367.983688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.983688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.583688 (E_RNA) where: Base-Base interactions energy: -821.599 where: short stacking energy: -335.407 Base-Backbone interact. energy: -1.257 local terms energy: -368.727187 where: bonds (distance) C4'-P energy: -69.198 bonds (distance) P-C4' energy: -70.250 flat angles C4'-P-C4' energy: -73.875 flat angles P-C4'-P energy: -57.809 tors. eta vs tors. theta energy: -97.594 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1280.181937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.181937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.781937 (E_RNA) where: Base-Base interactions energy: -772.561 where: short stacking energy: -327.750 Base-Backbone interact. energy: -0.603 local terms energy: -330.617669 where: bonds (distance) C4'-P energy: -60.701 bonds (distance) P-C4' energy: -67.214 flat angles C4'-P-C4' energy: -77.180 flat angles P-C4'-P energy: -46.826 tors. eta vs tors. theta energy: -78.696 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1267.346819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.346819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.146819 (E_RNA) where: Base-Base interactions energy: -783.723 where: short stacking energy: -309.870 Base-Backbone interact. energy: -2.096 local terms energy: -339.327293 where: bonds (distance) C4'-P energy: -69.856 bonds (distance) P-C4' energy: -64.198 flat angles C4'-P-C4' energy: -69.679 flat angles P-C4'-P energy: -46.848 tors. eta vs tors. theta energy: -88.746 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1174.788721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.788721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.588721 (E_RNA) where: Base-Base interactions energy: -683.819 where: short stacking energy: -273.493 Base-Backbone interact. energy: -1.849 local terms energy: -310.920764 where: bonds (distance) C4'-P energy: -60.798 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -70.768 flat angles P-C4'-P energy: -48.584 tors. eta vs tors. theta energy: -83.072 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1114.120464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.120464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.720464 (E_RNA) where: Base-Base interactions energy: -639.721 where: short stacking energy: -272.127 Base-Backbone interact. energy: -1.075 local terms energy: -296.924196 where: bonds (distance) C4'-P energy: -63.687 bonds (distance) P-C4' energy: -56.424 flat angles C4'-P-C4' energy: -63.528 flat angles P-C4'-P energy: -41.166 tors. eta vs tors. theta energy: -72.119 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1090.587963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.587963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.987963 (E_RNA) where: Base-Base interactions energy: -651.435 where: short stacking energy: -247.635 Base-Backbone interact. energy: -0.949 local terms energy: -290.603862 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -59.540 flat angles C4'-P-C4' energy: -64.700 flat angles P-C4'-P energy: -47.169 tors. eta vs tors. theta energy: -69.861 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1039.515633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.515633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.515633 (E_RNA) where: Base-Base interactions energy: -592.987 where: short stacking energy: -243.356 Base-Backbone interact. energy: -2.137 local terms energy: -264.391636 where: bonds (distance) C4'-P energy: -58.687 bonds (distance) P-C4' energy: -52.248 flat angles C4'-P-C4' energy: -60.275 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -60.563 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1010.256568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.256568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.056568 (E_RNA) where: Base-Base interactions energy: -552.318 where: short stacking energy: -236.561 Base-Backbone interact. energy: -1.225 local terms energy: -278.512925 where: bonds (distance) C4'-P energy: -60.591 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -67.908 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -54.429 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -711.884763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.884763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.284763 (E_RNA) where: Base-Base interactions energy: -387.656 where: short stacking energy: -147.675 Base-Backbone interact. energy: 0.149 local terms energy: -194.777419 where: bonds (distance) C4'-P energy: -61.041 bonds (distance) P-C4' energy: -52.826 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -4.533 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1405.489978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.489978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.889978 (E_RNA) where: Base-Base interactions energy: -869.903 where: short stacking energy: -339.414 Base-Backbone interact. energy: -1.809 local terms energy: -359.178256 where: bonds (distance) C4'-P energy: -62.766 bonds (distance) P-C4' energy: -59.689 flat angles C4'-P-C4' energy: -75.964 flat angles P-C4'-P energy: -53.507 tors. eta vs tors. theta energy: -107.252 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1350.325668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.325668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.525668 (E_RNA) where: Base-Base interactions energy: -816.642 where: short stacking energy: -320.514 Base-Backbone interact. energy: -1.050 local terms energy: -359.833499 where: bonds (distance) C4'-P energy: -70.398 bonds (distance) P-C4' energy: -75.870 flat angles C4'-P-C4' energy: -78.104 flat angles P-C4'-P energy: -47.442 tors. eta vs tors. theta energy: -88.019 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1311.812761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.812761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.212761 (E_RNA) where: Base-Base interactions energy: -809.127 where: short stacking energy: -332.578 Base-Backbone interact. energy: -1.004 local terms energy: -363.081893 where: bonds (distance) C4'-P energy: -67.500 bonds (distance) P-C4' energy: -62.052 flat angles C4'-P-C4' energy: -79.742 flat angles P-C4'-P energy: -55.845 tors. eta vs tors. theta energy: -97.943 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1228.958670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.958670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.558670 (E_RNA) where: Base-Base interactions energy: -716.686 where: short stacking energy: -305.004 Base-Backbone interact. energy: -1.655 local terms energy: -334.218134 where: bonds (distance) C4'-P energy: -61.018 bonds (distance) P-C4' energy: -76.010 flat angles C4'-P-C4' energy: -73.421 flat angles P-C4'-P energy: -50.082 tors. eta vs tors. theta energy: -73.687 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1175.823001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.823001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.223001 (E_RNA) where: Base-Base interactions energy: -685.821 where: short stacking energy: -296.107 Base-Backbone interact. energy: 0.897 local terms energy: -316.298901 where: bonds (distance) C4'-P energy: -62.191 bonds (distance) P-C4' energy: -68.625 flat angles C4'-P-C4' energy: -61.987 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -82.995 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1096.147620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.147620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.947620 (E_RNA) where: Base-Base interactions energy: -604.979 where: short stacking energy: -245.958 Base-Backbone interact. energy: -0.663 local terms energy: -312.305205 where: bonds (distance) C4'-P energy: -68.263 bonds (distance) P-C4' energy: -61.776 flat angles C4'-P-C4' energy: -69.829 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -73.783 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1092.272097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.272097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.072097 (E_RNA) where: Base-Base interactions energy: -630.474 where: short stacking energy: -248.185 Base-Backbone interact. energy: -0.041 local terms energy: -283.556616 where: bonds (distance) C4'-P energy: -55.512 bonds (distance) P-C4' energy: -57.434 flat angles C4'-P-C4' energy: -65.459 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -67.803 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1058.122157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.122157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.522157 (E_RNA) where: Base-Base interactions energy: -631.977 where: short stacking energy: -262.077 Base-Backbone interact. energy: -1.274 local terms energy: -277.271825 where: bonds (distance) C4'-P energy: -57.877 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -64.521 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -69.796 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1003.695540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.695540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.295540 (E_RNA) where: Base-Base interactions energy: -550.036 where: short stacking energy: -245.210 Base-Backbone interact. energy: -0.495 local terms energy: -276.764353 where: bonds (distance) C4'-P energy: -53.137 bonds (distance) P-C4' energy: -64.215 flat angles C4'-P-C4' energy: -65.714 flat angles P-C4'-P energy: -44.273 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -826.842324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.842324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.042324 (E_RNA) where: Base-Base interactions energy: -433.869 where: short stacking energy: -177.789 Base-Backbone interact. energy: -2.364 local terms energy: -235.809700 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -60.922 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1389.977445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.977445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.777445 (E_RNA) where: Base-Base interactions energy: -840.267 where: short stacking energy: -337.710 Base-Backbone interact. energy: 0.975 local terms energy: -372.485480 where: bonds (distance) C4'-P energy: -70.088 bonds (distance) P-C4' energy: -66.491 flat angles C4'-P-C4' energy: -82.698 flat angles P-C4'-P energy: -49.470 tors. eta vs tors. theta energy: -103.738 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1362.734683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.734683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.334683 (E_RNA) where: Base-Base interactions energy: -820.622 where: short stacking energy: -331.904 Base-Backbone interact. energy: -0.705 local terms energy: -365.008027 where: bonds (distance) C4'-P energy: -66.125 bonds (distance) P-C4' energy: -69.150 flat angles C4'-P-C4' energy: -79.632 flat angles P-C4'-P energy: -57.821 tors. eta vs tors. theta energy: -92.280 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1312.841883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.841883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.241883 (E_RNA) where: Base-Base interactions energy: -822.183 where: short stacking energy: -334.050 Base-Backbone interact. energy: -2.270 local terms energy: -349.788788 where: bonds (distance) C4'-P energy: -63.517 bonds (distance) P-C4' energy: -64.882 flat angles C4'-P-C4' energy: -76.536 flat angles P-C4'-P energy: -47.436 tors. eta vs tors. theta energy: -97.418 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1227.319650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.319650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.719650 (E_RNA) where: Base-Base interactions energy: -721.036 where: short stacking energy: -290.308 Base-Backbone interact. energy: -1.996 local terms energy: -329.687407 where: bonds (distance) C4'-P energy: -70.339 bonds (distance) P-C4' energy: -65.325 flat angles C4'-P-C4' energy: -70.212 flat angles P-C4'-P energy: -43.377 tors. eta vs tors. theta energy: -80.436 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1209.291005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.291005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.691005 (E_RNA) where: Base-Base interactions energy: -724.951 where: short stacking energy: -309.919 Base-Backbone interact. energy: -2.474 local terms energy: -307.266235 where: bonds (distance) C4'-P energy: -48.859 bonds (distance) P-C4' energy: -60.361 flat angles C4'-P-C4' energy: -64.200 flat angles P-C4'-P energy: -45.487 tors. eta vs tors. theta energy: -88.359 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1098.912593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.912593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.312593 (E_RNA) where: Base-Base interactions energy: -614.964 where: short stacking energy: -248.603 Base-Backbone interact. energy: -2.356 local terms energy: -306.992997 where: bonds (distance) C4'-P energy: -65.177 bonds (distance) P-C4' energy: -66.040 flat angles C4'-P-C4' energy: -56.873 flat angles P-C4'-P energy: -44.727 tors. eta vs tors. theta energy: -74.176 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1069.864870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.864870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.264870 (E_RNA) where: Base-Base interactions energy: -598.313 where: short stacking energy: -274.771 Base-Backbone interact. energy: -0.026 local terms energy: -296.926125 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -68.041 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -42.671 tors. eta vs tors. theta energy: -72.972 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1082.011566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.011566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.411566 (E_RNA) where: Base-Base interactions energy: -632.577 where: short stacking energy: -255.008 Base-Backbone interact. energy: -1.872 local terms energy: -299.962663 where: bonds (distance) C4'-P energy: -63.036 bonds (distance) P-C4' energy: -65.400 flat angles C4'-P-C4' energy: -64.439 flat angles P-C4'-P energy: -43.268 tors. eta vs tors. theta energy: -63.819 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1008.357937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.357937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.357937 (E_RNA) where: Base-Base interactions energy: -552.316 where: short stacking energy: -225.216 Base-Backbone interact. energy: -0.935 local terms energy: -275.106924 where: bonds (distance) C4'-P energy: -60.533 bonds (distance) P-C4' energy: -59.477 flat angles C4'-P-C4' energy: -59.264 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -57.848 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -876.849738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.849738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.449738 (E_RNA) where: Base-Base interactions energy: -504.583 where: short stacking energy: -188.646 Base-Backbone interact. energy: 1.211 local terms energy: -224.077786 where: bonds (distance) C4'-P energy: -54.360 bonds (distance) P-C4' energy: -57.583 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1415.156965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.156965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.156965 (E_RNA) where: Base-Base interactions energy: -846.186 where: short stacking energy: -361.328 Base-Backbone interact. energy: -1.290 local terms energy: -387.681241 where: bonds (distance) C4'-P energy: -69.180 bonds (distance) P-C4' energy: -71.938 flat angles C4'-P-C4' energy: -85.676 flat angles P-C4'-P energy: -50.978 tors. eta vs tors. theta energy: -109.909 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1354.223193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.223193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.823193 (E_RNA) where: Base-Base interactions energy: -823.922 where: short stacking energy: -326.098 Base-Backbone interact. energy: 2.233 local terms energy: -356.134597 where: bonds (distance) C4'-P energy: -62.357 bonds (distance) P-C4' energy: -72.530 flat angles C4'-P-C4' energy: -69.976 flat angles P-C4'-P energy: -54.526 tors. eta vs tors. theta energy: -96.747 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1317.351574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.351574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.951574 (E_RNA) where: Base-Base interactions energy: -818.091 where: short stacking energy: -330.420 Base-Backbone interact. energy: -0.197 local terms energy: -358.663414 where: bonds (distance) C4'-P energy: -68.647 bonds (distance) P-C4' energy: -68.713 flat angles C4'-P-C4' energy: -76.515 flat angles P-C4'-P energy: -45.834 tors. eta vs tors. theta energy: -98.954 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1226.083892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.083892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.083892 (E_RNA) where: Base-Base interactions energy: -733.448 where: short stacking energy: -308.987 Base-Backbone interact. energy: -0.225 local terms energy: -321.410528 where: bonds (distance) C4'-P energy: -56.765 bonds (distance) P-C4' energy: -70.378 flat angles C4'-P-C4' energy: -70.091 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -85.122 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1201.318351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.318351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.318351 (E_RNA) where: Base-Base interactions energy: -687.405 where: short stacking energy: -279.750 Base-Backbone interact. energy: -1.013 local terms energy: -332.900647 where: bonds (distance) C4'-P energy: -62.878 bonds (distance) P-C4' energy: -68.896 flat angles C4'-P-C4' energy: -80.169 flat angles P-C4'-P energy: -47.042 tors. eta vs tors. theta energy: -73.916 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1126.739873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.739873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.139873 (E_RNA) where: Base-Base interactions energy: -655.261 where: short stacking energy: -274.344 Base-Backbone interact. energy: -1.703 local terms energy: -295.175886 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -54.512 flat angles C4'-P-C4' energy: -64.988 flat angles P-C4'-P energy: -46.904 tors. eta vs tors. theta energy: -80.448 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1076.611456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.611456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.011456 (E_RNA) where: Base-Base interactions energy: -602.207 where: short stacking energy: -262.020 Base-Backbone interact. energy: -0.747 local terms energy: -299.057538 where: bonds (distance) C4'-P energy: -59.271 bonds (distance) P-C4' energy: -57.633 flat angles C4'-P-C4' energy: -59.466 flat angles P-C4'-P energy: -47.087 tors. eta vs tors. theta energy: -75.601 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1062.605148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.605148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.405148 (E_RNA) where: Base-Base interactions energy: -643.694 where: short stacking energy: -263.384 Base-Backbone interact. energy: 2.557 local terms energy: -279.268081 where: bonds (distance) C4'-P energy: -53.768 bonds (distance) P-C4' energy: -61.049 flat angles C4'-P-C4' energy: -59.499 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -68.577 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -944.137709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.137709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.737709 (E_RNA) where: Base-Base interactions energy: -548.813 where: short stacking energy: -213.855 Base-Backbone interact. energy: -2.086 local terms energy: -225.838899 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -55.765 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -910.330804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.330804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.530804 (E_RNA) where: Base-Base interactions energy: -497.545 where: short stacking energy: -201.668 Base-Backbone interact. energy: -1.601 local terms energy: -256.384752 where: bonds (distance) C4'-P energy: -55.496 bonds (distance) P-C4' energy: -62.742 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1403.426527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.426527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.826527 (E_RNA) where: Base-Base interactions energy: -850.917 where: short stacking energy: -340.152 Base-Backbone interact. energy: -1.495 local terms energy: -376.414611 where: bonds (distance) C4'-P energy: -71.158 bonds (distance) P-C4' energy: -69.073 flat angles C4'-P-C4' energy: -78.208 flat angles P-C4'-P energy: -47.987 tors. eta vs tors. theta energy: -109.989 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1356.825112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.825112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.425112 (E_RNA) where: Base-Base interactions energy: -822.222 where: short stacking energy: -320.587 Base-Backbone interact. energy: 1.043 local terms energy: -359.246119 where: bonds (distance) C4'-P energy: -65.312 bonds (distance) P-C4' energy: -71.467 flat angles C4'-P-C4' energy: -76.511 flat angles P-C4'-P energy: -48.322 tors. eta vs tors. theta energy: -97.635 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1315.427497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.427497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.027497 (E_RNA) where: Base-Base interactions energy: -810.196 where: short stacking energy: -336.016 Base-Backbone interact. energy: -0.774 local terms energy: -364.057239 where: bonds (distance) C4'-P energy: -66.046 bonds (distance) P-C4' energy: -61.060 flat angles C4'-P-C4' energy: -83.728 flat angles P-C4'-P energy: -54.668 tors. eta vs tors. theta energy: -98.555 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1223.563066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.563066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.363066 (E_RNA) where: Base-Base interactions energy: -721.421 where: short stacking energy: -286.171 Base-Backbone interact. energy: 0.116 local terms energy: -324.057930 where: bonds (distance) C4'-P energy: -59.207 bonds (distance) P-C4' energy: -65.850 flat angles C4'-P-C4' energy: -65.203 flat angles P-C4'-P energy: -53.498 tors. eta vs tors. theta energy: -80.300 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1222.870192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.870192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.870192 (E_RNA) where: Base-Base interactions energy: -716.410 where: short stacking energy: -308.254 Base-Backbone interact. energy: 2.020 local terms energy: -328.479763 where: bonds (distance) C4'-P energy: -66.214 bonds (distance) P-C4' energy: -63.975 flat angles C4'-P-C4' energy: -67.366 flat angles P-C4'-P energy: -45.195 tors. eta vs tors. theta energy: -85.729 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1118.571510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.571510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.371510 (E_RNA) where: Base-Base interactions energy: -643.569 where: short stacking energy: -272.002 Base-Backbone interact. energy: -3.120 local terms energy: -293.681925 where: bonds (distance) C4'-P energy: -59.586 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -70.328 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -81.946 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1070.105898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.105898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.505898 (E_RNA) where: Base-Base interactions energy: -599.413 where: short stacking energy: -258.867 Base-Backbone interact. energy: 2.111 local terms energy: -298.203644 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -57.450 flat angles C4'-P-C4' energy: -64.628 flat angles P-C4'-P energy: -54.999 tors. eta vs tors. theta energy: -67.930 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1058.261175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.261175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.861175 (E_RNA) where: Base-Base interactions energy: -642.074 where: short stacking energy: -238.228 Base-Backbone interact. energy: -2.364 local terms energy: -273.422674 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -55.332 flat angles C4'-P-C4' energy: -60.628 flat angles P-C4'-P energy: -44.312 tors. eta vs tors. theta energy: -64.797 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -976.561780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.561780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.361780 (E_RNA) where: Base-Base interactions energy: -536.391 where: short stacking energy: -214.264 Base-Backbone interact. energy: -0.660 local terms energy: -270.310383 where: bonds (distance) C4'-P energy: -64.384 bonds (distance) P-C4' energy: -67.469 flat angles C4'-P-C4' energy: -61.468 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -893.092677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.092677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.092677 (E_RNA) where: Base-Base interactions energy: -476.365 where: short stacking energy: -183.613 Base-Backbone interact. energy: -0.300 local terms energy: -245.428513 where: bonds (distance) C4'-P energy: -59.187 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -62.677 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1403.471011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.471011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.871011 (E_RNA) where: Base-Base interactions energy: -861.066 where: short stacking energy: -339.956 Base-Backbone interact. energy: -0.775 local terms energy: -367.029494 where: bonds (distance) C4'-P energy: -66.240 bonds (distance) P-C4' energy: -64.806 flat angles C4'-P-C4' energy: -74.103 flat angles P-C4'-P energy: -55.496 tors. eta vs tors. theta energy: -106.385 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -1349.833903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.833903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.433903 (E_RNA) where: Base-Base interactions energy: -816.393 where: short stacking energy: -331.708 Base-Backbone interact. energy: -1.183 local terms energy: -355.858092 where: bonds (distance) C4'-P energy: -62.631 bonds (distance) P-C4' energy: -63.683 flat angles C4'-P-C4' energy: -77.156 flat angles P-C4'-P energy: -61.279 tors. eta vs tors. theta energy: -91.109 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1302.328215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.328215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.128215 (E_RNA) where: Base-Base interactions energy: -817.134 where: short stacking energy: -347.497 Base-Backbone interact. energy: 0.955 local terms energy: -343.948726 where: bonds (distance) C4'-P energy: -65.492 bonds (distance) P-C4' energy: -58.660 flat angles C4'-P-C4' energy: -70.992 flat angles P-C4'-P energy: -51.209 tors. eta vs tors. theta energy: -97.596 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1270.930081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.930081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.730081 (E_RNA) where: Base-Base interactions energy: -761.298 where: short stacking energy: -312.884 Base-Backbone interact. energy: 5.965 local terms energy: -337.396895 where: bonds (distance) C4'-P energy: -65.715 bonds (distance) P-C4' energy: -71.892 flat angles C4'-P-C4' energy: -73.710 flat angles P-C4'-P energy: -42.375 tors. eta vs tors. theta energy: -83.705 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1206.928932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.928932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.528932 (E_RNA) where: Base-Base interactions energy: -689.158 where: short stacking energy: -296.004 Base-Backbone interact. energy: -1.783 local terms energy: -339.588225 where: bonds (distance) C4'-P energy: -58.898 bonds (distance) P-C4' energy: -67.452 flat angles C4'-P-C4' energy: -75.794 flat angles P-C4'-P energy: -44.639 tors. eta vs tors. theta energy: -92.806 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1135.676451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.676451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.076451 (E_RNA) where: Base-Base interactions energy: -656.401 where: short stacking energy: -281.178 Base-Backbone interact. energy: -0.587 local terms energy: -304.088979 where: bonds (distance) C4'-P energy: -55.560 bonds (distance) P-C4' energy: -58.508 flat angles C4'-P-C4' energy: -68.669 flat angles P-C4'-P energy: -45.149 tors. eta vs tors. theta energy: -76.203 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1080.546689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.546689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.546689 (E_RNA) where: Base-Base interactions energy: -599.506 where: short stacking energy: -238.943 Base-Backbone interact. energy: 0.835 local terms energy: -301.875832 where: bonds (distance) C4'-P energy: -63.518 bonds (distance) P-C4' energy: -64.958 flat angles C4'-P-C4' energy: -64.520 flat angles P-C4'-P energy: -46.155 tors. eta vs tors. theta energy: -62.725 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1034.407872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.407872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.407872 (E_RNA) where: Base-Base interactions energy: -630.893 where: short stacking energy: -239.962 Base-Backbone interact. energy: -2.570 local terms energy: -256.944570 where: bonds (distance) C4'-P energy: -62.729 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -65.018 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -976.333094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.333094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.333094 (E_RNA) where: Base-Base interactions energy: -557.471 where: short stacking energy: -232.074 Base-Backbone interact. energy: -1.995 local terms energy: -245.866296 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -63.960 flat angles C4'-P-C4' energy: -56.802 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -935.066283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.066283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.866284 (E_RNA) where: Base-Base interactions energy: -522.845 where: short stacking energy: -212.073 Base-Backbone interact. energy: 0.126 local terms energy: -243.147642 where: bonds (distance) C4'-P energy: -58.733 bonds (distance) P-C4' energy: -64.910 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1408.543847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.543847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.943847 (E_RNA) where: Base-Base interactions energy: -866.939 where: short stacking energy: -355.258 Base-Backbone interact. energy: 1.348 local terms energy: -368.352534 where: bonds (distance) C4'-P energy: -66.082 bonds (distance) P-C4' energy: -75.619 flat angles C4'-P-C4' energy: -73.831 flat angles P-C4'-P energy: -50.607 tors. eta vs tors. theta energy: -102.213 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1327.846537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.846537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.646537 (E_RNA) where: Base-Base interactions energy: -800.147 where: short stacking energy: -306.273 Base-Backbone interact. energy: -0.245 local terms energy: -349.253974 where: bonds (distance) C4'-P energy: -73.930 bonds (distance) P-C4' energy: -60.222 flat angles C4'-P-C4' energy: -76.135 flat angles P-C4'-P energy: -52.642 tors. eta vs tors. theta energy: -86.325 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1285.291192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.291192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.091192 (E_RNA) where: Base-Base interactions energy: -792.553 where: short stacking energy: -326.091 Base-Backbone interact. energy: -0.580 local terms energy: -349.958349 where: bonds (distance) C4'-P energy: -57.707 bonds (distance) P-C4' energy: -65.004 flat angles C4'-P-C4' energy: -77.852 flat angles P-C4'-P energy: -56.656 tors. eta vs tors. theta energy: -92.740 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1229.851253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.851253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.651253 (E_RNA) where: Base-Base interactions energy: -729.407 where: short stacking energy: -296.008 Base-Backbone interact. energy: -0.828 local terms energy: -321.415846 where: bonds (distance) C4'-P energy: -55.175 bonds (distance) P-C4' energy: -71.197 flat angles C4'-P-C4' energy: -76.703 flat angles P-C4'-P energy: -42.331 tors. eta vs tors. theta energy: -76.010 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1223.159017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.159017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.759017 (E_RNA) where: Base-Base interactions energy: -730.879 where: short stacking energy: -319.927 Base-Backbone interact. energy: 0.469 local terms energy: -316.349344 where: bonds (distance) C4'-P energy: -62.417 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -65.257 flat angles P-C4'-P energy: -48.629 tors. eta vs tors. theta energy: -90.040 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1151.311079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.311079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.111079 (E_RNA) where: Base-Base interactions energy: -653.863 where: short stacking energy: -258.181 Base-Backbone interact. energy: -2.283 local terms energy: -316.965114 where: bonds (distance) C4'-P energy: -67.939 bonds (distance) P-C4' energy: -59.526 flat angles C4'-P-C4' energy: -77.655 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -84.232 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1053.332903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.332903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.532903 (E_RNA) where: Base-Base interactions energy: -613.448 where: short stacking energy: -246.741 Base-Backbone interact. energy: 1.961 local terms energy: -269.046116 where: bonds (distance) C4'-P energy: -54.454 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -56.083 flat angles P-C4'-P energy: -49.308 tors. eta vs tors. theta energy: -64.680 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1000.444293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.444293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.844293 (E_RNA) where: Base-Base interactions energy: -560.800 where: short stacking energy: -242.372 Base-Backbone interact. energy: 1.656 local terms energy: -266.700827 where: bonds (distance) C4'-P energy: -54.715 bonds (distance) P-C4' energy: -57.350 flat angles C4'-P-C4' energy: -54.884 flat angles P-C4'-P energy: -48.131 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -954.355890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.355890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.555890 (E_RNA) where: Base-Base interactions energy: -554.309 where: short stacking energy: -223.347 Base-Backbone interact. energy: -1.009 local terms energy: -253.237528 where: bonds (distance) C4'-P energy: -52.046 bonds (distance) P-C4' energy: -63.258 flat angles C4'-P-C4' energy: -63.183 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -961.094108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.094108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.294108 (E_RNA) where: Base-Base interactions energy: -527.300 where: short stacking energy: -218.120 Base-Backbone interact. energy: -0.851 local terms energy: -260.143847 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -63.757 flat angles C4'-P-C4' energy: -62.900 flat angles P-C4'-P energy: -47.060 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: -172.800 (S_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: 296 Temperature: 0.900000 Total energy: -1408.362419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.362419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.162419 (E_RNA) where: Base-Base interactions energy: -858.909 where: short stacking energy: -351.920 Base-Backbone interact. energy: -0.014 local terms energy: -371.239377 where: bonds (distance) C4'-P energy: -66.947 bonds (distance) P-C4' energy: -75.604 flat angles C4'-P-C4' energy: -82.343 flat angles P-C4'-P energy: -43.732 tors. eta vs tors. theta energy: -102.612 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1325.623622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.623622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.423622 (E_RNA) where: Base-Base interactions energy: -795.163 where: short stacking energy: -340.272 Base-Backbone interact. energy: 1.279 local terms energy: -353.539324 where: bonds (distance) C4'-P energy: -58.064 bonds (distance) P-C4' energy: -69.692 flat angles C4'-P-C4' energy: -82.218 flat angles P-C4'-P energy: -49.115 tors. eta vs tors. theta energy: -94.451 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1303.578763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.578763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.178763 (E_RNA) where: Base-Base interactions energy: -807.183 where: short stacking energy: -331.698 Base-Backbone interact. energy: 0.551 local terms energy: -356.547282 where: bonds (distance) C4'-P energy: -67.082 bonds (distance) P-C4' energy: -67.407 flat angles C4'-P-C4' energy: -76.402 flat angles P-C4'-P energy: -45.508 tors. eta vs tors. theta energy: -100.148 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1241.378589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.378589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.978589 (E_RNA) where: Base-Base interactions energy: -729.845 where: short stacking energy: -306.747 Base-Backbone interact. energy: 0.394 local terms energy: -335.527064 where: bonds (distance) C4'-P energy: -64.658 bonds (distance) P-C4' energy: -61.264 flat angles C4'-P-C4' energy: -78.406 flat angles P-C4'-P energy: -42.310 tors. eta vs tors. theta energy: -88.889 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1214.753365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.753365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.353365 (E_RNA) where: Base-Base interactions energy: -720.546 where: short stacking energy: -302.713 Base-Backbone interact. energy: 0.037 local terms energy: -317.844401 where: bonds (distance) C4'-P energy: -55.686 bonds (distance) P-C4' energy: -60.343 flat angles C4'-P-C4' energy: -72.554 flat angles P-C4'-P energy: -46.583 tors. eta vs tors. theta energy: -82.678 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1128.512136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.512136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.712136 (E_RNA) where: Base-Base interactions energy: -666.415 where: short stacking energy: -258.319 Base-Backbone interact. energy: -3.269 local terms energy: -286.028012 where: bonds (distance) C4'-P energy: -56.425 bonds (distance) P-C4' energy: -67.409 flat angles C4'-P-C4' energy: -68.855 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -56.298 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1052.524378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.524378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.324378 (E_RNA) where: Base-Base interactions energy: -590.626 where: short stacking energy: -235.104 Base-Backbone interact. energy: -0.258 local terms energy: -283.439818 where: bonds (distance) C4'-P energy: -58.573 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -63.072 flat angles P-C4'-P energy: -45.881 tors. eta vs tors. theta energy: -63.609 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -977.947928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.947928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.347928 (E_RNA) where: Base-Base interactions energy: -548.853 where: short stacking energy: -237.336 Base-Backbone interact. energy: 1.942 local terms energy: -256.437619 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -60.688 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -60.139 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -960.427969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.427969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.427969 (E_RNA) where: Base-Base interactions energy: -545.326 where: short stacking energy: -230.094 Base-Backbone interact. energy: -2.440 local terms energy: -268.661816 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -60.358 flat angles C4'-P-C4' energy: -53.277 flat angles P-C4'-P energy: -48.170 tors. eta vs tors. theta energy: -54.475 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -929.802584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.802584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.802584 (E_RNA) where: Base-Base interactions energy: -521.706 where: short stacking energy: -211.376 Base-Backbone interact. energy: 2.461 local terms energy: -248.558346 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -59.718 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -55.924 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1389.671529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.671529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.471529 (E_RNA) where: Base-Base interactions energy: -854.936 where: short stacking energy: -344.479 Base-Backbone interact. energy: -1.206 local terms energy: -355.329289 where: bonds (distance) C4'-P energy: -65.006 bonds (distance) P-C4' energy: -70.862 flat angles C4'-P-C4' energy: -73.068 flat angles P-C4'-P energy: -47.891 tors. eta vs tors. theta energy: -98.502 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1335.205211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.205211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.605211 (E_RNA) where: Base-Base interactions energy: -816.935 where: short stacking energy: -324.371 Base-Backbone interact. energy: -0.129 local terms energy: -343.540744 where: bonds (distance) C4'-P energy: -57.717 bonds (distance) P-C4' energy: -68.490 flat angles C4'-P-C4' energy: -81.216 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -94.052 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1318.185216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.185216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.985216 (E_RNA) where: Base-Base interactions energy: -830.927 where: short stacking energy: -314.443 Base-Backbone interact. energy: -2.746 local terms energy: -342.312141 where: bonds (distance) C4'-P energy: -59.832 bonds (distance) P-C4' energy: -67.738 flat angles C4'-P-C4' energy: -71.269 flat angles P-C4'-P energy: -48.991 tors. eta vs tors. theta energy: -94.482 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1241.735542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.735542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.135542 (E_RNA) where: Base-Base interactions energy: -741.662 where: short stacking energy: -314.600 Base-Backbone interact. energy: 0.261 local terms energy: -325.734354 where: bonds (distance) C4'-P energy: -50.160 bonds (distance) P-C4' energy: -56.714 flat angles C4'-P-C4' energy: -67.840 flat angles P-C4'-P energy: -59.692 tors. eta vs tors. theta energy: -91.328 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1195.668205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.668205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.068205 (E_RNA) where: Base-Base interactions energy: -700.980 where: short stacking energy: -291.918 Base-Backbone interact. energy: -1.692 local terms energy: -318.395869 where: bonds (distance) C4'-P energy: -60.426 bonds (distance) P-C4' energy: -65.017 flat angles C4'-P-C4' energy: -61.917 flat angles P-C4'-P energy: -46.956 tors. eta vs tors. theta energy: -84.079 Dist. restrs. and SS energy: -174.600 (S_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: 1.150000 Total energy: -1124.199943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.199943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.799943 (E_RNA) where: Base-Base interactions energy: -643.648 where: short stacking energy: -277.526 Base-Backbone interact. energy: -1.004 local terms energy: -303.148071 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -64.018 flat angles C4'-P-C4' energy: -74.306 flat angles P-C4'-P energy: -43.648 tors. eta vs tors. theta energy: -75.556 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1025.344979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.344979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.144979 (E_RNA) where: Base-Base interactions energy: -560.445 where: short stacking energy: -235.103 Base-Backbone interact. energy: 1.158 local terms energy: -287.857602 where: bonds (distance) C4'-P energy: -64.334 bonds (distance) P-C4' energy: -61.563 flat angles C4'-P-C4' energy: -65.398 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -57.477 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -976.114567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.114567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.114567 (E_RNA) where: Base-Base interactions energy: -526.245 where: short stacking energy: -221.585 Base-Backbone interact. energy: -1.845 local terms energy: -268.024527 where: bonds (distance) C4'-P energy: -56.633 bonds (distance) P-C4' energy: -61.845 flat angles C4'-P-C4' energy: -64.793 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -989.095769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.095769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.495769 (E_RNA) where: Base-Base interactions energy: -554.533 where: short stacking energy: -210.591 Base-Backbone interact. energy: -1.197 local terms energy: -294.765439 where: bonds (distance) C4'-P energy: -57.151 bonds (distance) P-C4' energy: -59.005 flat angles C4'-P-C4' energy: -62.621 flat angles P-C4'-P energy: -45.105 tors. eta vs tors. theta energy: -70.883 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -959.325148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.325148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.925148 (E_RNA) where: Base-Base interactions energy: -523.503 where: short stacking energy: -212.343 Base-Backbone interact. energy: 1.187 local terms energy: -269.609302 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -71.911 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -43.639 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1403.817461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.817461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.817461 (E_RNA) where: Base-Base interactions energy: -853.147 where: short stacking energy: -331.238 Base-Backbone interact. energy: 1.345 local terms energy: -372.015755 where: bonds (distance) C4'-P energy: -58.166 bonds (distance) P-C4' energy: -72.183 flat angles C4'-P-C4' energy: -81.007 flat angles P-C4'-P energy: -58.634 tors. eta vs tors. theta energy: -102.027 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1369.576889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.576889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.576889 (E_RNA) where: Base-Base interactions energy: -826.359 where: short stacking energy: -335.808 Base-Backbone interact. energy: -2.080 local terms energy: -361.137429 where: bonds (distance) C4'-P energy: -74.790 bonds (distance) P-C4' energy: -71.192 flat angles C4'-P-C4' energy: -76.099 flat angles P-C4'-P energy: -45.519 tors. eta vs tors. theta energy: -93.537 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1309.455237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.455237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.255237 (E_RNA) where: Base-Base interactions energy: -825.091 where: short stacking energy: -324.942 Base-Backbone interact. energy: -1.286 local terms energy: -340.878635 where: bonds (distance) C4'-P energy: -64.097 bonds (distance) P-C4' energy: -65.882 flat angles C4'-P-C4' energy: -68.081 flat angles P-C4'-P energy: -45.364 tors. eta vs tors. theta energy: -97.454 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1246.572897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.572897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.572897 (E_RNA) where: Base-Base interactions energy: -747.360 where: short stacking energy: -300.186 Base-Backbone interact. energy: -1.562 local terms energy: -326.650236 where: bonds (distance) C4'-P energy: -54.117 bonds (distance) P-C4' energy: -65.034 flat angles C4'-P-C4' energy: -79.663 flat angles P-C4'-P energy: -43.110 tors. eta vs tors. theta energy: -84.726 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1206.897689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.897689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.697689 (E_RNA) where: Base-Base interactions energy: -700.798 where: short stacking energy: -268.761 Base-Backbone interact. energy: -0.646 local terms energy: -327.253506 where: bonds (distance) C4'-P energy: -61.236 bonds (distance) P-C4' energy: -68.351 flat angles C4'-P-C4' energy: -71.458 flat angles P-C4'-P energy: -52.034 tors. eta vs tors. theta energy: -74.175 Dist. restrs. and SS energy: -178.200 (S_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: 1.150000 Total energy: -1124.304435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.304435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.304435 (E_RNA) where: Base-Base interactions energy: -646.037 where: short stacking energy: -266.887 Base-Backbone interact. energy: 0.876 local terms energy: -299.143864 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -68.775 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -48.598 tors. eta vs tors. theta energy: -83.701 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -1035.175342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.175342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.175342 (E_RNA) where: Base-Base interactions energy: -574.773 where: short stacking energy: -237.326 Base-Backbone interact. energy: -1.534 local terms energy: -278.868619 where: bonds (distance) C4'-P energy: -63.337 bonds (distance) P-C4' energy: -57.524 flat angles C4'-P-C4' energy: -60.990 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -63.116 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -983.244166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.244166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.844166 (E_RNA) where: Base-Base interactions energy: -539.346 where: short stacking energy: -222.248 Base-Backbone interact. energy: 2.185 local terms energy: -269.683024 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -70.850 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -65.974 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -964.514141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.514141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.114141 (E_RNA) where: Base-Base interactions energy: -531.632 where: short stacking energy: -200.009 Base-Backbone interact. energy: -0.273 local terms energy: -256.209756 where: bonds (distance) C4'-P energy: -63.309 bonds (distance) P-C4' energy: -55.696 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1002.504562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.504562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.904562 (E_RNA) where: Base-Base interactions energy: -595.550 where: short stacking energy: -223.698 Base-Backbone interact. energy: -1.554 local terms energy: -257.800582 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -70.246 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -55.869 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1388.888678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.888678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.488678 (E_RNA) where: Base-Base interactions energy: -852.218 where: short stacking energy: -327.993 Base-Backbone interact. energy: -1.743 local terms energy: -358.527981 where: bonds (distance) C4'-P energy: -63.815 bonds (distance) P-C4' energy: -62.302 flat angles C4'-P-C4' energy: -80.054 flat angles P-C4'-P energy: -52.167 tors. eta vs tors. theta energy: -100.191 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1351.653887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.653887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.053887 (E_RNA) where: Base-Base interactions energy: -822.870 where: short stacking energy: -339.769 Base-Backbone interact. energy: -0.401 local terms energy: -353.783623 where: bonds (distance) C4'-P energy: -59.305 bonds (distance) P-C4' energy: -72.798 flat angles C4'-P-C4' energy: -76.974 flat angles P-C4'-P energy: -52.826 tors. eta vs tors. theta energy: -91.881 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1308.947116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.947116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.947116 (E_RNA) where: Base-Base interactions energy: -829.469 where: short stacking energy: -322.892 Base-Backbone interact. energy: -1.495 local terms energy: -333.983193 where: bonds (distance) C4'-P energy: -66.755 bonds (distance) P-C4' energy: -59.051 flat angles C4'-P-C4' energy: -58.384 flat angles P-C4'-P energy: -49.822 tors. eta vs tors. theta energy: -99.971 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1242.925782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.925782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.125782 (E_RNA) where: Base-Base interactions energy: -746.511 where: short stacking energy: -315.068 Base-Backbone interact. energy: -1.798 local terms energy: -321.816127 where: bonds (distance) C4'-P energy: -62.212 bonds (distance) P-C4' energy: -57.312 flat angles C4'-P-C4' energy: -69.054 flat angles P-C4'-P energy: -43.980 tors. eta vs tors. theta energy: -89.259 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1205.521000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.521000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.321000 (E_RNA) where: Base-Base interactions energy: -700.407 where: short stacking energy: -269.464 Base-Backbone interact. energy: 1.892 local terms energy: -328.805901 where: bonds (distance) C4'-P energy: -66.769 bonds (distance) P-C4' energy: -67.986 flat angles C4'-P-C4' energy: -69.668 flat angles P-C4'-P energy: -50.976 tors. eta vs tors. theta energy: -73.407 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1089.153453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.153453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.553453 (E_RNA) where: Base-Base interactions energy: -594.523 where: short stacking energy: -249.343 Base-Backbone interact. energy: -0.769 local terms energy: -319.261645 where: bonds (distance) C4'-P energy: -63.870 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -71.564 flat angles P-C4'-P energy: -50.321 tors. eta vs tors. theta energy: -74.587 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -1060.790343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.790343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.990343 (E_RNA) where: Base-Base interactions energy: -593.525 where: short stacking energy: -247.270 Base-Backbone interact. energy: -1.920 local terms energy: -292.545872 where: bonds (distance) C4'-P energy: -53.230 bonds (distance) P-C4' energy: -64.628 flat angles C4'-P-C4' energy: -66.227 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -66.870 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1025.713211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.713211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.513211 (E_RNA) where: Base-Base interactions energy: -570.754 where: short stacking energy: -239.958 Base-Backbone interact. energy: -0.323 local terms energy: -276.436249 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -67.648 flat angles C4'-P-C4' energy: -65.552 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -59.475 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -965.688607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.688607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.288607 (E_RNA) where: Base-Base interactions energy: -533.692 where: short stacking energy: -211.474 Base-Backbone interact. energy: 3.649 local terms energy: -259.244929 where: bonds (distance) C4'-P energy: -66.766 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -58.716 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1002.736614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.736614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.136614 (E_RNA) where: Base-Base interactions energy: -594.327 where: short stacking energy: -224.799 Base-Backbone interact. energy: 0.375 local terms energy: -261.183911 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -66.365 flat angles C4'-P-C4' energy: -60.169 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -63.414 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1410.752372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.752372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.352372 (E_RNA) where: Base-Base interactions energy: -867.298 where: short stacking energy: -354.855 Base-Backbone interact. energy: -1.368 local terms energy: -365.687126 where: bonds (distance) C4'-P energy: -63.694 bonds (distance) P-C4' energy: -72.471 flat angles C4'-P-C4' energy: -80.374 flat angles P-C4'-P energy: -48.682 tors. eta vs tors. theta energy: -100.466 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1373.174677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.174677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.174677 (E_RNA) where: Base-Base interactions energy: -831.152 where: short stacking energy: -327.715 Base-Backbone interact. energy: 2.870 local terms energy: -364.893009 where: bonds (distance) C4'-P energy: -69.044 bonds (distance) P-C4' energy: -76.897 flat angles C4'-P-C4' energy: -71.683 flat angles P-C4'-P energy: -52.405 tors. eta vs tors. theta energy: -94.864 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1305.260180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.260180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.060180 (E_RNA) where: Base-Base interactions energy: -811.718 where: short stacking energy: -341.331 Base-Backbone interact. energy: -2.407 local terms energy: -348.935176 where: bonds (distance) C4'-P energy: -69.087 bonds (distance) P-C4' energy: -67.460 flat angles C4'-P-C4' energy: -70.897 flat angles P-C4'-P energy: -51.207 tors. eta vs tors. theta energy: -90.285 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1234.655199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.655199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.055199 (E_RNA) where: Base-Base interactions energy: -731.824 where: short stacking energy: -318.396 Base-Backbone interact. energy: -1.538 local terms energy: -326.693328 where: bonds (distance) C4'-P energy: -57.208 bonds (distance) P-C4' energy: -63.392 flat angles C4'-P-C4' energy: -77.906 flat angles P-C4'-P energy: -42.553 tors. eta vs tors. theta energy: -85.634 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1207.903220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.903220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.303220 (E_RNA) where: Base-Base interactions energy: -718.118 where: short stacking energy: -295.358 Base-Backbone interact. energy: 0.029 local terms energy: -315.214125 where: bonds (distance) C4'-P energy: -54.552 bonds (distance) P-C4' energy: -66.827 flat angles C4'-P-C4' energy: -75.681 flat angles P-C4'-P energy: -40.199 tors. eta vs tors. theta energy: -77.955 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1085.255854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.255854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.055854 (E_RNA) where: Base-Base interactions energy: -616.067 where: short stacking energy: -256.189 Base-Backbone interact. energy: 5.505 local terms energy: -296.493670 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -64.890 flat angles C4'-P-C4' energy: -69.146 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -70.998 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1053.313998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.313998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.713998 (E_RNA) where: Base-Base interactions energy: -600.312 where: short stacking energy: -263.079 Base-Backbone interact. energy: -0.392 local terms energy: -278.009627 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -57.451 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -47.816 tors. eta vs tors. theta energy: -64.114 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1021.655810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.655810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.255810 (E_RNA) where: Base-Base interactions energy: -567.305 where: short stacking energy: -236.865 Base-Backbone interact. energy: 1.331 local terms energy: -279.281464 where: bonds (distance) C4'-P energy: -52.162 bonds (distance) P-C4' energy: -57.246 flat angles C4'-P-C4' energy: -69.997 flat angles P-C4'-P energy: -41.410 tors. eta vs tors. theta energy: -58.466 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1036.370316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.370316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.370316 (E_RNA) where: Base-Base interactions energy: -616.931 where: short stacking energy: -242.306 Base-Backbone interact. energy: 0.352 local terms energy: -275.792122 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -64.756 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -66.320 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -942.755430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.755430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.355430 (E_RNA) where: Base-Base interactions energy: -508.503 where: short stacking energy: -200.818 Base-Backbone interact. energy: 1.670 local terms energy: -259.523031 where: bonds (distance) C4'-P energy: -51.924 bonds (distance) P-C4' energy: -69.798 flat angles C4'-P-C4' energy: -60.303 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1392.121561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.121561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.121561 (E_RNA) where: Base-Base interactions energy: -862.384 where: short stacking energy: -360.320 Base-Backbone interact. energy: 0.500 local terms energy: -350.238200 where: bonds (distance) C4'-P energy: -61.489 bonds (distance) P-C4' energy: -71.667 flat angles C4'-P-C4' energy: -76.725 flat angles P-C4'-P energy: -49.825 tors. eta vs tors. theta energy: -90.533 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1364.045051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.045051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.645051 (E_RNA) where: Base-Base interactions energy: -823.800 where: short stacking energy: -312.018 Base-Backbone interact. energy: -1.429 local terms energy: -362.416572 where: bonds (distance) C4'-P energy: -73.415 bonds (distance) P-C4' energy: -65.663 flat angles C4'-P-C4' energy: -82.887 flat angles P-C4'-P energy: -48.235 tors. eta vs tors. theta energy: -92.216 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1330.382467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.382467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.382467 (E_RNA) where: Base-Base interactions energy: -824.265 where: short stacking energy: -333.149 Base-Backbone interact. energy: -2.179 local terms energy: -359.938164 where: bonds (distance) C4'-P energy: -67.549 bonds (distance) P-C4' energy: -63.224 flat angles C4'-P-C4' energy: -76.328 flat angles P-C4'-P energy: -49.346 tors. eta vs tors. theta energy: -103.491 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1230.784421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.784421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.584421 (E_RNA) where: Base-Base interactions energy: -731.538 where: short stacking energy: -306.578 Base-Backbone interact. energy: -2.388 local terms energy: -318.658182 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -71.861 flat angles C4'-P-C4' energy: -69.947 flat angles P-C4'-P energy: -42.385 tors. eta vs tors. theta energy: -81.740 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1201.159574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.159574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.559574 (E_RNA) where: Base-Base interactions energy: -712.777 where: short stacking energy: -293.959 Base-Backbone interact. energy: 0.363 local terms energy: -314.146029 where: bonds (distance) C4'-P energy: -64.246 bonds (distance) P-C4' energy: -58.543 flat angles C4'-P-C4' energy: -63.686 flat angles P-C4'-P energy: -47.230 tors. eta vs tors. theta energy: -80.441 Dist. restrs. and SS energy: -174.600 (S_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: 301 Temperature: 1.150000 Total energy: -1091.139375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.139375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.539375 (E_RNA) where: Base-Base interactions energy: -618.114 where: short stacking energy: -249.088 Base-Backbone interact. energy: 0.424 local terms energy: -298.849343 where: bonds (distance) C4'-P energy: -55.128 bonds (distance) P-C4' energy: -66.860 flat angles C4'-P-C4' energy: -57.701 flat angles P-C4'-P energy: -48.852 tors. eta vs tors. theta energy: -70.308 Dist. restrs. and SS energy: -174.600 (S_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: 301 Temperature: 1.200000 Total energy: -1057.587902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.587902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.587902 (E_RNA) where: Base-Base interactions energy: -587.784 where: short stacking energy: -243.854 Base-Backbone interact. energy: 0.153 local terms energy: -298.956551 where: bonds (distance) C4'-P energy: -57.766 bonds (distance) P-C4' energy: -69.289 flat angles C4'-P-C4' energy: -58.226 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -74.473 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1074.069423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.069423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.269423 (E_RNA) where: Base-Base interactions energy: -623.284 where: short stacking energy: -231.942 Base-Backbone interact. energy: -3.561 local terms energy: -301.423698 where: bonds (distance) C4'-P energy: -62.885 bonds (distance) P-C4' energy: -62.611 flat angles C4'-P-C4' energy: -71.399 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -61.000 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -983.863907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.863907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.463907 (E_RNA) where: Base-Base interactions energy: -554.218 where: short stacking energy: -222.109 Base-Backbone interact. energy: -2.791 local terms energy: -250.455127 where: bonds (distance) C4'-P energy: -49.999 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -60.820 flat angles P-C4'-P energy: -41.607 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -912.133145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.133145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.333145 (E_RNA) where: Base-Base interactions energy: -510.652 where: short stacking energy: -212.729 Base-Backbone interact. energy: -1.399 local terms energy: -227.282615 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -65.023 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1375.042713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.042713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.842713 (E_RNA) where: Base-Base interactions energy: -834.224 where: short stacking energy: -354.403 Base-Backbone interact. energy: -2.565 local terms energy: -360.054188 where: bonds (distance) C4'-P energy: -65.205 bonds (distance) P-C4' energy: -77.066 flat angles C4'-P-C4' energy: -69.588 flat angles P-C4'-P energy: -49.722 tors. eta vs tors. theta energy: -98.473 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1389.502526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.502526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.102526 (E_RNA) where: Base-Base interactions energy: -834.996 where: short stacking energy: -336.106 Base-Backbone interact. energy: -0.879 local terms energy: -377.227138 where: bonds (distance) C4'-P energy: -74.521 bonds (distance) P-C4' energy: -69.119 flat angles C4'-P-C4' energy: -76.437 flat angles P-C4'-P energy: -52.403 tors. eta vs tors. theta energy: -104.748 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1316.146998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.146998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.946998 (E_RNA) where: Base-Base interactions energy: -809.587 where: short stacking energy: -331.474 Base-Backbone interact. energy: 0.205 local terms energy: -364.565233 where: bonds (distance) C4'-P energy: -75.737 bonds (distance) P-C4' energy: -63.940 flat angles C4'-P-C4' energy: -82.467 flat angles P-C4'-P energy: -44.074 tors. eta vs tors. theta energy: -98.348 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1253.869318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.869318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.269318 (E_RNA) where: Base-Base interactions energy: -736.090 where: short stacking energy: -311.195 Base-Backbone interact. energy: -2.528 local terms energy: -340.651032 where: bonds (distance) C4'-P energy: -56.878 bonds (distance) P-C4' energy: -70.846 flat angles C4'-P-C4' energy: -73.966 flat angles P-C4'-P energy: -50.697 tors. eta vs tors. theta energy: -88.264 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1156.754629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.754629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.354629 (E_RNA) where: Base-Base interactions energy: -680.589 where: short stacking energy: -286.777 Base-Backbone interact. energy: -2.221 local terms energy: -297.544790 where: bonds (distance) C4'-P energy: -54.363 bonds (distance) P-C4' energy: -61.211 flat angles C4'-P-C4' energy: -65.401 flat angles P-C4'-P energy: -43.346 tors. eta vs tors. theta energy: -73.223 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1164.990671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.990671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.990671 (E_RNA) where: Base-Base interactions energy: -684.315 where: short stacking energy: -286.379 Base-Backbone interact. energy: -0.158 local terms energy: -300.517603 where: bonds (distance) C4'-P energy: -56.754 bonds (distance) P-C4' energy: -59.063 flat angles C4'-P-C4' energy: -64.537 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -79.789 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1088.608769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.608769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.208769 (E_RNA) where: Base-Base interactions energy: -606.957 where: short stacking energy: -260.286 Base-Backbone interact. energy: -2.054 local terms energy: -303.197331 where: bonds (distance) C4'-P energy: -65.577 bonds (distance) P-C4' energy: -63.909 flat angles C4'-P-C4' energy: -59.948 flat angles P-C4'-P energy: -41.245 tors. eta vs tors. theta energy: -72.518 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1064.330047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.330047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.530047 (E_RNA) where: Base-Base interactions energy: -653.233 where: short stacking energy: -223.955 Base-Backbone interact. energy: -1.909 local terms energy: -263.387666 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -61.164 flat angles C4'-P-C4' energy: -63.190 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -955.360706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.360706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.960706 (E_RNA) where: Base-Base interactions energy: -529.737 where: short stacking energy: -221.608 Base-Backbone interact. energy: -2.096 local terms energy: -256.128191 where: bonds (distance) C4'-P energy: -61.741 bonds (distance) P-C4' energy: -58.729 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -37.149 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -946.273577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.273577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.873577 (E_RNA) where: Base-Base interactions energy: -533.336 where: short stacking energy: -218.436 Base-Backbone interact. energy: -1.936 local terms energy: -243.601345 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -53.550 flat angles C4'-P-C4' energy: -58.441 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1376.985645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.985645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.785645 (E_RNA) where: Base-Base interactions energy: -847.870 where: short stacking energy: -350.546 Base-Backbone interact. energy: -2.739 local terms energy: -348.176285 where: bonds (distance) C4'-P energy: -62.410 bonds (distance) P-C4' energy: -62.491 flat angles C4'-P-C4' energy: -83.611 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -100.153 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1346.542179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.542179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.542179 (E_RNA) where: Base-Base interactions energy: -830.892 where: short stacking energy: -335.437 Base-Backbone interact. energy: -1.234 local terms energy: -370.416712 where: bonds (distance) C4'-P energy: -70.046 bonds (distance) P-C4' energy: -67.272 flat angles C4'-P-C4' energy: -73.598 flat angles P-C4'-P energy: -61.870 tors. eta vs tors. theta energy: -97.630 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1350.031579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.031579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.031579 (E_RNA) where: Base-Base interactions energy: -809.071 where: short stacking energy: -343.959 Base-Backbone interact. energy: -1.839 local terms energy: -359.121139 where: bonds (distance) C4'-P energy: -62.738 bonds (distance) P-C4' energy: -68.553 flat angles C4'-P-C4' energy: -75.862 flat angles P-C4'-P energy: -50.097 tors. eta vs tors. theta energy: -101.872 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1242.869650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.869650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.669650 (E_RNA) where: Base-Base interactions energy: -724.261 where: short stacking energy: -292.016 Base-Backbone interact. energy: -2.448 local terms energy: -337.961224 where: bonds (distance) C4'-P energy: -66.335 bonds (distance) P-C4' energy: -65.266 flat angles C4'-P-C4' energy: -65.665 flat angles P-C4'-P energy: -54.422 tors. eta vs tors. theta energy: -86.273 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1152.104234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.104234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.104234 (E_RNA) where: Base-Base interactions energy: -669.627 where: short stacking energy: -270.949 Base-Backbone interact. energy: 1.177 local terms energy: -312.654361 where: bonds (distance) C4'-P energy: -65.851 bonds (distance) P-C4' energy: -61.982 flat angles C4'-P-C4' energy: -66.120 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -78.595 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1183.277022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.277022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.877022 (E_RNA) where: Base-Base interactions energy: -694.443 where: short stacking energy: -284.041 Base-Backbone interact. energy: -2.472 local terms energy: -309.961249 where: bonds (distance) C4'-P energy: -64.022 bonds (distance) P-C4' energy: -61.557 flat angles C4'-P-C4' energy: -71.123 flat angles P-C4'-P energy: -41.785 tors. eta vs tors. theta energy: -71.475 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1067.895330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.895330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.695330 (E_RNA) where: Base-Base interactions energy: -592.371 where: short stacking energy: -263.446 Base-Backbone interact. energy: -1.042 local terms energy: -296.282654 where: bonds (distance) C4'-P energy: -62.970 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -70.757 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -72.140 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1053.827428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.827428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.027428 (E_RNA) where: Base-Base interactions energy: -646.081 where: short stacking energy: -240.570 Base-Backbone interact. energy: -2.993 local terms energy: -258.953913 where: bonds (distance) C4'-P energy: -58.566 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -59.514 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -971.818494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.818494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.618494 (E_RNA) where: Base-Base interactions energy: -531.472 where: short stacking energy: -209.279 Base-Backbone interact. energy: -0.448 local terms energy: -261.698561 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -59.537 flat angles C4'-P-C4' energy: -67.582 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -936.267231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.267231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.067231 (E_RNA) where: Base-Base interactions energy: -515.637 where: short stacking energy: -226.516 Base-Backbone interact. energy: 5.294 local terms energy: -247.724482 where: bonds (distance) C4'-P energy: -59.195 bonds (distance) P-C4' energy: -54.607 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1377.357404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.357404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.557404 (E_RNA) where: Base-Base interactions energy: -843.791 where: short stacking energy: -341.042 Base-Backbone interact. energy: 0.632 local terms energy: -361.399140 where: bonds (distance) C4'-P energy: -60.785 bonds (distance) P-C4' energy: -76.845 flat angles C4'-P-C4' energy: -78.659 flat angles P-C4'-P energy: -47.792 tors. eta vs tors. theta energy: -97.318 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1327.576871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.576871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.376871 (E_RNA) where: Base-Base interactions energy: -831.044 where: short stacking energy: -330.570 Base-Backbone interact. energy: 0.459 local terms energy: -354.791444 where: bonds (distance) C4'-P energy: -65.425 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -79.900 flat angles P-C4'-P energy: -51.945 tors. eta vs tors. theta energy: -100.485 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1340.692863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.692863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.692863 (E_RNA) where: Base-Base interactions energy: -816.130 where: short stacking energy: -315.752 Base-Backbone interact. energy: -1.173 local terms energy: -343.390005 where: bonds (distance) C4'-P energy: -65.736 bonds (distance) P-C4' energy: -68.182 flat angles C4'-P-C4' energy: -70.489 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -102.990 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1261.047030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.047030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.447030 (E_RNA) where: Base-Base interactions energy: -750.171 where: short stacking energy: -310.200 Base-Backbone interact. energy: -0.821 local terms energy: -335.454751 where: bonds (distance) C4'-P energy: -61.471 bonds (distance) P-C4' energy: -56.784 flat angles C4'-P-C4' energy: -78.670 flat angles P-C4'-P energy: -47.468 tors. eta vs tors. theta energy: -91.062 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1157.711181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.711181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.311181 (E_RNA) where: Base-Base interactions energy: -668.585 where: short stacking energy: -273.327 Base-Backbone interact. energy: -2.905 local terms energy: -309.821581 where: bonds (distance) C4'-P energy: -54.235 bonds (distance) P-C4' energy: -64.609 flat angles C4'-P-C4' energy: -76.064 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -71.217 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1129.874326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.874326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.074326 (E_RNA) where: Base-Base interactions energy: -671.994 where: short stacking energy: -270.301 Base-Backbone interact. energy: 0.579 local terms energy: -285.659090 where: bonds (distance) C4'-P energy: -57.756 bonds (distance) P-C4' energy: -59.279 flat angles C4'-P-C4' energy: -62.125 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -69.797 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1102.921576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.921576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.321576 (E_RNA) where: Base-Base interactions energy: -662.563 where: short stacking energy: -258.668 Base-Backbone interact. energy: 4.421 local terms energy: -297.179013 where: bonds (distance) C4'-P energy: -62.268 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -68.252 flat angles P-C4'-P energy: -39.918 tors. eta vs tors. theta energy: -74.553 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1027.986405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.986405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.186405 (E_RNA) where: Base-Base interactions energy: -567.068 where: short stacking energy: -232.151 Base-Backbone interact. energy: -0.504 local terms energy: -287.614580 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -69.058 flat angles C4'-P-C4' energy: -65.149 flat angles P-C4'-P energy: -42.261 tors. eta vs tors. theta energy: -68.362 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -935.942207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.942207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.542207 (E_RNA) where: Base-Base interactions energy: -534.823 where: short stacking energy: -206.060 Base-Backbone interact. energy: -1.289 local terms energy: -223.430435 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -56.775 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -911.914211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.914211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.314211 (E_RNA) where: Base-Base interactions energy: -507.359 where: short stacking energy: -213.383 Base-Backbone interact. energy: 4.252 local terms energy: -243.207244 where: bonds (distance) C4'-P energy: -53.431 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -55.518 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -58.272 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1368.619619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.619619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.219619 (E_RNA) where: Base-Base interactions energy: -842.214 where: short stacking energy: -338.123 Base-Backbone interact. energy: -3.293 local terms energy: -346.712786 where: bonds (distance) C4'-P energy: -67.436 bonds (distance) P-C4' energy: -71.549 flat angles C4'-P-C4' energy: -79.196 flat angles P-C4'-P energy: -45.273 tors. eta vs tors. theta energy: -83.258 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1322.229496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.229496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.029496 (E_RNA) where: Base-Base interactions energy: -820.155 where: short stacking energy: -336.893 Base-Backbone interact. energy: -0.720 local terms energy: -359.155181 where: bonds (distance) C4'-P energy: -64.289 bonds (distance) P-C4' energy: -62.620 flat angles C4'-P-C4' energy: -74.669 flat angles P-C4'-P energy: -53.863 tors. eta vs tors. theta energy: -103.713 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1355.624807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.624807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.424807 (E_RNA) where: Base-Base interactions energy: -815.237 where: short stacking energy: -327.821 Base-Backbone interact. energy: -1.585 local terms energy: -360.602473 where: bonds (distance) C4'-P energy: -65.603 bonds (distance) P-C4' energy: -62.068 flat angles C4'-P-C4' energy: -70.322 flat angles P-C4'-P energy: -59.831 tors. eta vs tors. theta energy: -102.778 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1234.686532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.686532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.286532 (E_RNA) where: Base-Base interactions energy: -734.670 where: short stacking energy: -305.933 Base-Backbone interact. energy: -0.464 local terms energy: -323.152426 where: bonds (distance) C4'-P energy: -72.954 bonds (distance) P-C4' energy: -57.649 flat angles C4'-P-C4' energy: -66.744 flat angles P-C4'-P energy: -49.109 tors. eta vs tors. theta energy: -76.696 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1186.735480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.735480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.535480 (E_RNA) where: Base-Base interactions energy: -714.943 where: short stacking energy: -283.349 Base-Backbone interact. energy: -1.508 local terms energy: -292.083566 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -66.389 flat angles P-C4'-P energy: -51.881 tors. eta vs tors. theta energy: -71.151 Dist. restrs. and SS energy: -178.200 (S_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: 305 Temperature: 1.150000 Total energy: -1091.497517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.497517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.897517 (E_RNA) where: Base-Base interactions energy: -624.847 where: short stacking energy: -263.152 Base-Backbone interact. energy: -0.626 local terms energy: -291.424731 where: bonds (distance) C4'-P energy: -64.714 bonds (distance) P-C4' energy: -57.735 flat angles C4'-P-C4' energy: -61.629 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -70.439 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1094.779578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.779578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.979578 (E_RNA) where: Base-Base interactions energy: -652.831 where: short stacking energy: -261.635 Base-Backbone interact. energy: -1.401 local terms energy: -294.747138 where: bonds (distance) C4'-P energy: -66.191 bonds (distance) P-C4' energy: -56.880 flat angles C4'-P-C4' energy: -67.647 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -71.412 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1041.477391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.477391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.677391 (E_RNA) where: Base-Base interactions energy: -593.123 where: short stacking energy: -250.459 Base-Backbone interact. energy: 0.126 local terms energy: -275.680438 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -53.952 flat angles C4'-P-C4' energy: -60.017 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -67.226 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -950.067180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.067180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.467180 (E_RNA) where: Base-Base interactions energy: -540.714 where: short stacking energy: -214.783 Base-Backbone interact. energy: 0.779 local terms energy: -235.532164 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -66.858 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -910.978080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.978080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.578080 (E_RNA) where: Base-Base interactions energy: -511.359 where: short stacking energy: -208.395 Base-Backbone interact. energy: -0.024 local terms energy: -232.194838 where: bonds (distance) C4'-P energy: -55.818 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1358.811785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.811785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.611785 (E_RNA) where: Base-Base interactions energy: -837.196 where: short stacking energy: -319.198 Base-Backbone interact. energy: -2.868 local terms energy: -340.548606 where: bonds (distance) C4'-P energy: -74.262 bonds (distance) P-C4' energy: -59.081 flat angles C4'-P-C4' energy: -78.234 flat angles P-C4'-P energy: -46.191 tors. eta vs tors. theta energy: -82.781 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1334.585397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.585397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.385397 (E_RNA) where: Base-Base interactions energy: -824.773 where: short stacking energy: -358.112 Base-Backbone interact. energy: 1.787 local terms energy: -369.398754 where: bonds (distance) C4'-P energy: -76.061 bonds (distance) P-C4' energy: -60.084 flat angles C4'-P-C4' energy: -79.203 flat angles P-C4'-P energy: -57.805 tors. eta vs tors. theta energy: -96.245 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1321.593460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.593460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.393460 (E_RNA) where: Base-Base interactions energy: -798.270 where: short stacking energy: -315.003 Base-Backbone interact. energy: -0.862 local terms energy: -344.262004 where: bonds (distance) C4'-P energy: -59.990 bonds (distance) P-C4' energy: -65.535 flat angles C4'-P-C4' energy: -75.733 flat angles P-C4'-P energy: -54.801 tors. eta vs tors. theta energy: -88.204 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1229.816062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.816062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.416062 (E_RNA) where: Base-Base interactions energy: -730.027 where: short stacking energy: -325.793 Base-Backbone interact. energy: -1.875 local terms energy: -321.514847 where: bonds (distance) C4'-P energy: -66.626 bonds (distance) P-C4' energy: -54.916 flat angles C4'-P-C4' energy: -76.311 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -89.689 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1208.557780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.557780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.957780 (E_RNA) where: Base-Base interactions energy: -706.503 where: short stacking energy: -265.148 Base-Backbone interact. energy: -1.231 local terms energy: -326.223507 where: bonds (distance) C4'-P energy: -74.097 bonds (distance) P-C4' energy: -66.774 flat angles C4'-P-C4' energy: -75.744 flat angles P-C4'-P energy: -42.989 tors. eta vs tors. theta energy: -66.619 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1091.096986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.096986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.496986 (E_RNA) where: Base-Base interactions energy: -625.383 where: short stacking energy: -257.817 Base-Backbone interact. energy: -2.253 local terms energy: -288.860850 where: bonds (distance) C4'-P energy: -58.513 bonds (distance) P-C4' energy: -57.942 flat angles C4'-P-C4' energy: -59.880 flat angles P-C4'-P energy: -47.484 tors. eta vs tors. theta energy: -65.043 Dist. restrs. and SS energy: -174.600 (S_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: 306 Temperature: 1.200000 Total energy: -1097.620096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.620096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.620096 (E_RNA) where: Base-Base interactions energy: -608.460 where: short stacking energy: -267.335 Base-Backbone interact. energy: 0.163 local terms energy: -309.322756 where: bonds (distance) C4'-P energy: -54.950 bonds (distance) P-C4' energy: -64.792 flat angles C4'-P-C4' energy: -68.546 flat angles P-C4'-P energy: -44.272 tors. eta vs tors. theta energy: -76.763 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1079.750498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.750498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.750498 (E_RNA) where: Base-Base interactions energy: -666.412 where: short stacking energy: -267.729 Base-Backbone interact. energy: -1.165 local terms energy: -268.173445 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -60.617 flat angles P-C4'-P energy: -48.496 tors. eta vs tors. theta energy: -73.158 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1013.148113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.148113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.948113 (E_RNA) where: Base-Base interactions energy: -566.988 where: short stacking energy: -240.271 Base-Backbone interact. energy: 3.655 local terms energy: -271.615131 where: bonds (distance) C4'-P energy: -59.874 bonds (distance) P-C4' energy: -58.315 flat angles C4'-P-C4' energy: -55.820 flat angles P-C4'-P energy: -41.884 tors. eta vs tors. theta energy: -55.723 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -944.545068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.545068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.545068 (E_RNA) where: Base-Base interactions energy: -523.360 where: short stacking energy: -204.228 Base-Backbone interact. energy: -2.625 local terms energy: -238.560289 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -61.850 flat angles C4'-P-C4' energy: -54.865 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1386.309529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.309529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.909529 (E_RNA) where: Base-Base interactions energy: -842.761 where: short stacking energy: -337.662 Base-Backbone interact. energy: 0.867 local terms energy: -368.015457 where: bonds (distance) C4'-P energy: -75.120 bonds (distance) P-C4' energy: -68.151 flat angles C4'-P-C4' energy: -80.341 flat angles P-C4'-P energy: -51.484 tors. eta vs tors. theta energy: -92.920 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1360.384823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.384823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.384823 (E_RNA) where: Base-Base interactions energy: -821.924 where: short stacking energy: -324.653 Base-Backbone interact. energy: -1.825 local terms energy: -356.635398 where: bonds (distance) C4'-P energy: -62.625 bonds (distance) P-C4' energy: -73.659 flat angles C4'-P-C4' energy: -76.418 flat angles P-C4'-P energy: -49.302 tors. eta vs tors. theta energy: -94.631 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1308.807048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.807048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.607048 (E_RNA) where: Base-Base interactions energy: -805.713 where: short stacking energy: -332.135 Base-Backbone interact. energy: -1.520 local terms energy: -359.374186 where: bonds (distance) C4'-P energy: -65.121 bonds (distance) P-C4' energy: -73.589 flat angles C4'-P-C4' energy: -76.534 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -101.583 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1219.558566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.558566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.158566 (E_RNA) where: Base-Base interactions energy: -712.337 where: short stacking energy: -277.932 Base-Backbone interact. energy: 1.152 local terms energy: -331.973722 where: bonds (distance) C4'-P energy: -59.781 bonds (distance) P-C4' energy: -76.623 flat angles C4'-P-C4' energy: -73.374 flat angles P-C4'-P energy: -46.272 tors. eta vs tors. theta energy: -75.924 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1201.013967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.013967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.413967 (E_RNA) where: Base-Base interactions energy: -700.403 where: short stacking energy: -289.071 Base-Backbone interact. energy: -2.338 local terms energy: -323.673141 where: bonds (distance) C4'-P energy: -62.804 bonds (distance) P-C4' energy: -68.121 flat angles C4'-P-C4' energy: -67.297 flat angles P-C4'-P energy: -49.807 tors. eta vs tors. theta energy: -75.645 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1084.825186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.825186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.425186 (E_RNA) where: Base-Base interactions energy: -630.635 where: short stacking energy: -263.136 Base-Backbone interact. energy: -0.251 local terms energy: -277.539521 where: bonds (distance) C4'-P energy: -67.785 bonds (distance) P-C4' energy: -56.832 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -65.421 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1069.300895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.300895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.900895 (E_RNA) where: Base-Base interactions energy: -621.132 where: short stacking energy: -259.962 Base-Backbone interact. energy: -3.186 local terms energy: -268.583300 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -60.465 flat angles C4'-P-C4' energy: -61.190 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -63.178 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1002.034699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.034699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.834699 (E_RNA) where: Base-Base interactions energy: -565.583 where: short stacking energy: -231.932 Base-Backbone interact. energy: 0.711 local terms energy: -258.962915 where: bonds (distance) C4'-P energy: -53.238 bonds (distance) P-C4' energy: -54.437 flat angles C4'-P-C4' energy: -60.804 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1033.663332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.663332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.063332 (E_RNA) where: Base-Base interactions energy: -599.217 where: short stacking energy: -238.168 Base-Backbone interact. energy: -3.446 local terms energy: -283.399556 where: bonds (distance) C4'-P energy: -62.800 bonds (distance) P-C4' energy: -55.223 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -44.328 tors. eta vs tors. theta energy: -68.443 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -928.591475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.591475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.391475 (E_RNA) where: Base-Base interactions energy: -515.801 where: short stacking energy: -195.867 Base-Backbone interact. energy: -0.094 local terms energy: -243.497131 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -57.128 flat angles P-C4'-P energy: -38.242 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1401.094455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.094455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.894455 (E_RNA) where: Base-Base interactions energy: -852.841 where: short stacking energy: -357.742 Base-Backbone interact. energy: -4.197 local terms energy: -365.856299 where: bonds (distance) C4'-P energy: -69.522 bonds (distance) P-C4' energy: -64.924 flat angles C4'-P-C4' energy: -75.321 flat angles P-C4'-P energy: -58.063 tors. eta vs tors. theta energy: -98.026 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1358.573183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.573183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.373183 (E_RNA) where: Base-Base interactions energy: -822.835 where: short stacking energy: -325.295 Base-Backbone interact. energy: -2.482 local terms energy: -355.055979 where: bonds (distance) C4'-P energy: -70.834 bonds (distance) P-C4' energy: -69.237 flat angles C4'-P-C4' energy: -70.953 flat angles P-C4'-P energy: -52.510 tors. eta vs tors. theta energy: -91.521 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1300.810180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.810180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.810180 (E_RNA) where: Base-Base interactions energy: -791.152 where: short stacking energy: -329.778 Base-Backbone interact. energy: -1.054 local terms energy: -364.603884 where: bonds (distance) C4'-P energy: -67.599 bonds (distance) P-C4' energy: -65.135 flat angles C4'-P-C4' energy: -81.524 flat angles P-C4'-P energy: -50.595 tors. eta vs tors. theta energy: -99.751 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1243.757035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.757035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.157035 (E_RNA) where: Base-Base interactions energy: -744.756 where: short stacking energy: -299.266 Base-Backbone interact. energy: -1.599 local terms energy: -322.801405 where: bonds (distance) C4'-P energy: -57.085 bonds (distance) P-C4' energy: -55.183 flat angles C4'-P-C4' energy: -78.797 flat angles P-C4'-P energy: -47.112 tors. eta vs tors. theta energy: -84.625 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1183.367470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.367470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.367470 (E_RNA) where: Base-Base interactions energy: -712.017 where: short stacking energy: -300.429 Base-Backbone interact. energy: -2.389 local terms energy: -297.961262 where: bonds (distance) C4'-P energy: -69.825 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -68.843 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -69.857 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1107.895528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.895528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.495528 (E_RNA) where: Base-Base interactions energy: -637.110 where: short stacking energy: -285.521 Base-Backbone interact. energy: 1.194 local terms energy: -295.579988 where: bonds (distance) C4'-P energy: -60.060 bonds (distance) P-C4' energy: -70.698 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -69.093 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1146.614206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.614206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.614206 (E_RNA) where: Base-Base interactions energy: -669.222 where: short stacking energy: -275.457 Base-Backbone interact. energy: -2.787 local terms energy: -294.605560 where: bonds (distance) C4'-P energy: -55.708 bonds (distance) P-C4' energy: -56.753 flat angles C4'-P-C4' energy: -69.704 flat angles P-C4'-P energy: -47.476 tors. eta vs tors. theta energy: -64.965 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1031.028208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.028208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.428208 (E_RNA) where: Base-Base interactions energy: -589.073 where: short stacking energy: -255.666 Base-Backbone interact. energy: 0.847 local terms energy: -268.201668 where: bonds (distance) C4'-P energy: -55.029 bonds (distance) P-C4' energy: -66.312 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -61.793 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1020.022078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.022078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.222078 (E_RNA) where: Base-Base interactions energy: -574.543 where: short stacking energy: -226.226 Base-Backbone interact. energy: 1.552 local terms energy: -301.230803 where: bonds (distance) C4'-P energy: -61.382 bonds (distance) P-C4' energy: -67.830 flat angles C4'-P-C4' energy: -68.597 flat angles P-C4'-P energy: -48.905 tors. eta vs tors. theta energy: -54.517 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -948.869839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.869839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.869839 (E_RNA) where: Base-Base interactions energy: -525.554 where: short stacking energy: -219.593 Base-Backbone interact. energy: -1.008 local terms energy: -251.308329 where: bonds (distance) C4'-P energy: -59.007 bonds (distance) P-C4' energy: -64.744 flat angles C4'-P-C4' energy: -62.201 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1397.207500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.207500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.407500 (E_RNA) where: Base-Base interactions energy: -853.026 where: short stacking energy: -354.568 Base-Backbone interact. energy: -1.349 local terms energy: -370.031897 where: bonds (distance) C4'-P energy: -72.973 bonds (distance) P-C4' energy: -59.411 flat angles C4'-P-C4' energy: -79.502 flat angles P-C4'-P energy: -57.000 tors. eta vs tors. theta energy: -101.146 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1347.545671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.545671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.945671 (E_RNA) where: Base-Base interactions energy: -828.823 where: short stacking energy: -340.070 Base-Backbone interact. energy: -1.906 local terms energy: -342.215826 where: bonds (distance) C4'-P energy: -68.320 bonds (distance) P-C4' energy: -60.897 flat angles C4'-P-C4' energy: -71.744 flat angles P-C4'-P energy: -48.490 tors. eta vs tors. theta energy: -92.764 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1315.931797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.931797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.731797 (E_RNA) where: Base-Base interactions energy: -805.628 where: short stacking energy: -311.500 Base-Backbone interact. energy: -3.487 local terms energy: -364.617069 where: bonds (distance) C4'-P energy: -75.356 bonds (distance) P-C4' energy: -68.831 flat angles C4'-P-C4' energy: -76.932 flat angles P-C4'-P energy: -45.964 tors. eta vs tors. theta energy: -97.535 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1277.796384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.796384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.396384 (E_RNA) where: Base-Base interactions energy: -777.480 where: short stacking energy: -332.747 Base-Backbone interact. energy: -0.910 local terms energy: -323.006777 where: bonds (distance) C4'-P energy: -66.283 bonds (distance) P-C4' energy: -63.877 flat angles C4'-P-C4' energy: -63.970 flat angles P-C4'-P energy: -41.170 tors. eta vs tors. theta energy: -87.707 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1186.170687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.170687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.770687 (E_RNA) where: Base-Base interactions energy: -699.928 where: short stacking energy: -280.017 Base-Backbone interact. energy: 5.897 local terms energy: -315.739646 where: bonds (distance) C4'-P energy: -68.448 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -67.070 flat angles P-C4'-P energy: -46.398 tors. eta vs tors. theta energy: -83.674 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1136.947754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.947754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.547754 (E_RNA) where: Base-Base interactions energy: -663.928 where: short stacking energy: -268.241 Base-Backbone interact. energy: 0.668 local terms energy: -297.286942 where: bonds (distance) C4'-P energy: -60.149 bonds (distance) P-C4' energy: -62.697 flat angles C4'-P-C4' energy: -70.463 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -69.984 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1030.288914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.288914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.088914 (E_RNA) where: Base-Base interactions energy: -577.032 where: short stacking energy: -238.836 Base-Backbone interact. energy: -0.222 local terms energy: -274.834690 where: bonds (distance) C4'-P energy: -54.062 bonds (distance) P-C4' energy: -55.652 flat angles C4'-P-C4' energy: -64.669 flat angles P-C4'-P energy: -44.090 tors. eta vs tors. theta energy: -56.361 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1069.353206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.353206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.953206 (E_RNA) where: Base-Base interactions energy: -625.219 where: short stacking energy: -251.328 Base-Backbone interact. energy: -1.805 local terms energy: -292.929527 where: bonds (distance) C4'-P energy: -57.106 bonds (distance) P-C4' energy: -65.569 flat angles C4'-P-C4' energy: -60.328 flat angles P-C4'-P energy: -43.229 tors. eta vs tors. theta energy: -66.696 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1047.092577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.092577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.692577 (E_RNA) where: Base-Base interactions energy: -608.174 where: short stacking energy: -243.944 Base-Backbone interact. energy: -1.272 local terms energy: -261.246693 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -65.240 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -64.797 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -924.213518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.213518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.013518 (E_RNA) where: Base-Base interactions energy: -516.350 where: short stacking energy: -205.578 Base-Backbone interact. energy: -1.210 local terms energy: -228.453292 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -58.382 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1411.565316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.565316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.965316 (E_RNA) where: Base-Base interactions energy: -857.534 where: short stacking energy: -342.541 Base-Backbone interact. energy: -1.470 local terms energy: -377.961547 where: bonds (distance) C4'-P energy: -78.622 bonds (distance) P-C4' energy: -67.948 flat angles C4'-P-C4' energy: -75.428 flat angles P-C4'-P energy: -56.367 tors. eta vs tors. theta energy: -99.596 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1367.972677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.972677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.572677 (E_RNA) where: Base-Base interactions energy: -822.657 where: short stacking energy: -330.559 Base-Backbone interact. energy: 2.192 local terms energy: -371.108521 where: bonds (distance) C4'-P energy: -65.963 bonds (distance) P-C4' energy: -71.955 flat angles C4'-P-C4' energy: -83.768 flat angles P-C4'-P energy: -46.473 tors. eta vs tors. theta energy: -102.949 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1297.186941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.186941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.186941 (E_RNA) where: Base-Base interactions energy: -813.882 where: short stacking energy: -317.016 Base-Backbone interact. energy: -3.641 local terms energy: -335.664466 where: bonds (distance) C4'-P energy: -74.909 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -68.486 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -96.924 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1258.209896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.209896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.409896 (E_RNA) where: Base-Base interactions energy: -763.705 where: short stacking energy: -313.232 Base-Backbone interact. energy: -0.419 local terms energy: -321.286218 where: bonds (distance) C4'-P energy: -60.063 bonds (distance) P-C4' energy: -66.551 flat angles C4'-P-C4' energy: -65.596 flat angles P-C4'-P energy: -42.713 tors. eta vs tors. theta energy: -86.364 Dist. restrs. and SS energy: -172.800 (S_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: 310 Temperature: 1.100000 Total energy: -1199.864186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.864186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.264186 (E_RNA) where: Base-Base interactions energy: -707.829 where: short stacking energy: -299.698 Base-Backbone interact. energy: -1.987 local terms energy: -315.447880 where: bonds (distance) C4'-P energy: -56.659 bonds (distance) P-C4' energy: -61.672 flat angles C4'-P-C4' energy: -76.978 flat angles P-C4'-P energy: -46.571 tors. eta vs tors. theta energy: -73.568 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1144.593809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.593809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.793809 (E_RNA) where: Base-Base interactions energy: -674.041 where: short stacking energy: -281.017 Base-Backbone interact. energy: 0.714 local terms energy: -298.466993 where: bonds (distance) C4'-P energy: -51.475 bonds (distance) P-C4' energy: -58.471 flat angles C4'-P-C4' energy: -75.653 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -78.302 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1125.075956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.075956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.675956 (E_RNA) where: Base-Base interactions energy: -674.686 where: short stacking energy: -282.270 Base-Backbone interact. energy: -1.282 local terms energy: -299.708200 where: bonds (distance) C4'-P energy: -64.652 bonds (distance) P-C4' energy: -58.631 flat angles C4'-P-C4' energy: -69.651 flat angles P-C4'-P energy: -48.102 tors. eta vs tors. theta energy: -58.672 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1036.681330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.681330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.081330 (E_RNA) where: Base-Base interactions energy: -601.381 where: short stacking energy: -270.280 Base-Backbone interact. energy: -0.789 local terms energy: -259.911693 where: bonds (distance) C4'-P energy: -59.879 bonds (distance) P-C4' energy: -52.465 flat angles C4'-P-C4' energy: -58.658 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -53.986 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1025.302460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.302460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.902460 (E_RNA) where: Base-Base interactions energy: -563.331 where: short stacking energy: -234.924 Base-Backbone interact. energy: 0.465 local terms energy: -286.035945 where: bonds (distance) C4'-P energy: -64.542 bonds (distance) P-C4' energy: -59.868 flat angles C4'-P-C4' energy: -56.913 flat angles P-C4'-P energy: -40.470 tors. eta vs tors. theta energy: -64.243 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -932.742404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.742404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.142404 (E_RNA) where: Base-Base interactions energy: -507.173 where: short stacking energy: -200.493 Base-Backbone interact. energy: 1.299 local terms energy: -252.268376 where: bonds (distance) C4'-P energy: -54.981 bonds (distance) P-C4' energy: -60.660 flat angles C4'-P-C4' energy: -57.909 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1395.743041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.743041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.743041 (E_RNA) where: Base-Base interactions energy: -861.893 where: short stacking energy: -356.945 Base-Backbone interact. energy: -0.817 local terms energy: -362.033097 where: bonds (distance) C4'-P energy: -61.885 bonds (distance) P-C4' energy: -70.524 flat angles C4'-P-C4' energy: -79.476 flat angles P-C4'-P energy: -50.483 tors. eta vs tors. theta energy: -99.666 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1378.167314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.167314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.767314 (E_RNA) where: Base-Base interactions energy: -829.937 where: short stacking energy: -348.253 Base-Backbone interact. energy: -2.955 local terms energy: -368.874887 where: bonds (distance) C4'-P energy: -61.977 bonds (distance) P-C4' energy: -75.949 flat angles C4'-P-C4' energy: -76.998 flat angles P-C4'-P energy: -49.797 tors. eta vs tors. theta energy: -104.154 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1286.395618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.395618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.395618 (E_RNA) where: Base-Base interactions energy: -801.997 where: short stacking energy: -317.704 Base-Backbone interact. energy: -1.907 local terms energy: -338.491636 where: bonds (distance) C4'-P energy: -65.181 bonds (distance) P-C4' energy: -67.416 flat angles C4'-P-C4' energy: -71.426 flat angles P-C4'-P energy: -51.035 tors. eta vs tors. theta energy: -83.433 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1278.842485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.842485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.042485 (E_RNA) where: Base-Base interactions energy: -776.153 where: short stacking energy: -306.612 Base-Backbone interact. energy: -1.004 local terms energy: -328.884672 where: bonds (distance) C4'-P energy: -59.543 bonds (distance) P-C4' energy: -67.610 flat angles C4'-P-C4' energy: -62.851 flat angles P-C4'-P energy: -51.973 tors. eta vs tors. theta energy: -86.906 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1178.838452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.838452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.438452 (E_RNA) where: Base-Base interactions energy: -698.569 where: short stacking energy: -289.833 Base-Backbone interact. energy: -1.894 local terms energy: -301.975887 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -63.647 flat angles C4'-P-C4' energy: -70.629 flat angles P-C4'-P energy: -44.859 tors. eta vs tors. theta energy: -76.310 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1157.478003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.478003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.878003 (E_RNA) where: Base-Base interactions energy: -692.597 where: short stacking energy: -290.714 Base-Backbone interact. energy: -2.107 local terms energy: -315.173803 where: bonds (distance) C4'-P energy: -60.292 bonds (distance) P-C4' energy: -56.993 flat angles C4'-P-C4' energy: -76.294 flat angles P-C4'-P energy: -44.259 tors. eta vs tors. theta energy: -77.336 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1124.373988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.373988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.373988 (E_RNA) where: Base-Base interactions energy: -669.824 where: short stacking energy: -255.130 Base-Backbone interact. energy: -2.357 local terms energy: -281.192829 where: bonds (distance) C4'-P energy: -55.953 bonds (distance) P-C4' energy: -55.190 flat angles C4'-P-C4' energy: -65.022 flat angles P-C4'-P energy: -42.443 tors. eta vs tors. theta energy: -62.584 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1058.374735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.374735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.774735 (E_RNA) where: Base-Base interactions energy: -575.769 where: short stacking energy: -245.131 Base-Backbone interact. energy: -1.658 local terms energy: -306.348081 where: bonds (distance) C4'-P energy: -69.680 bonds (distance) P-C4' energy: -64.799 flat angles C4'-P-C4' energy: -56.409 flat angles P-C4'-P energy: -46.832 tors. eta vs tors. theta energy: -68.629 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -994.204000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.204000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.404000 (E_RNA) where: Base-Base interactions energy: -580.336 where: short stacking energy: -243.839 Base-Backbone interact. energy: -0.488 local terms energy: -240.580507 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -59.129 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -941.220098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.220098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.820098 (E_RNA) where: Base-Base interactions energy: -525.218 where: short stacking energy: -221.081 Base-Backbone interact. energy: 4.693 local terms energy: -253.294683 where: bonds (distance) C4'-P energy: -54.805 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -57.990 flat angles P-C4'-P energy: -44.828 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1397.237049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.237049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.637049 (E_RNA) where: Base-Base interactions energy: -862.849 where: short stacking energy: -350.391 Base-Backbone interact. energy: -1.114 local terms energy: -358.673450 where: bonds (distance) C4'-P energy: -61.102 bonds (distance) P-C4' energy: -68.856 flat angles C4'-P-C4' energy: -79.156 flat angles P-C4'-P energy: -51.631 tors. eta vs tors. theta energy: -97.929 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1378.429037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.429037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.229037 (E_RNA) where: Base-Base interactions energy: -854.740 where: short stacking energy: -326.650 Base-Backbone interact. energy: -2.618 local terms energy: -342.870213 where: bonds (distance) C4'-P energy: -64.947 bonds (distance) P-C4' energy: -63.964 flat angles C4'-P-C4' energy: -73.633 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -103.765 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1299.173056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.173056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.973056 (E_RNA) where: Base-Base interactions energy: -808.450 where: short stacking energy: -325.712 Base-Backbone interact. energy: -1.126 local terms energy: -347.396573 where: bonds (distance) C4'-P energy: -68.712 bonds (distance) P-C4' energy: -62.208 flat angles C4'-P-C4' energy: -73.893 flat angles P-C4'-P energy: -52.725 tors. eta vs tors. theta energy: -89.859 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1245.404331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.404331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.804331 (E_RNA) where: Base-Base interactions energy: -755.953 where: short stacking energy: -295.472 Base-Backbone interact. energy: -1.116 local terms energy: -313.734920 where: bonds (distance) C4'-P energy: -53.306 bonds (distance) P-C4' energy: -56.865 flat angles C4'-P-C4' energy: -73.031 flat angles P-C4'-P energy: -50.171 tors. eta vs tors. theta energy: -80.362 Dist. restrs. and SS energy: -174.600 (S_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: 312 Temperature: 1.100000 Total energy: -1220.311042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.311042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.311042 (E_RNA) where: Base-Base interactions energy: -708.416 where: short stacking energy: -293.344 Base-Backbone interact. energy: -0.590 local terms energy: -340.305434 where: bonds (distance) C4'-P energy: -63.455 bonds (distance) P-C4' energy: -64.528 flat angles C4'-P-C4' energy: -74.312 flat angles P-C4'-P energy: -56.278 tors. eta vs tors. theta energy: -81.733 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1108.987957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.987957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.587957 (E_RNA) where: Base-Base interactions energy: -672.525 where: short stacking energy: -250.814 Base-Backbone interact. energy: -2.118 local terms energy: -293.944834 where: bonds (distance) C4'-P energy: -65.547 bonds (distance) P-C4' energy: -62.038 flat angles C4'-P-C4' energy: -64.684 flat angles P-C4'-P energy: -41.317 tors. eta vs tors. theta energy: -60.359 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1080.271463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.271463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.471463 (E_RNA) where: Base-Base interactions energy: -619.048 where: short stacking energy: -255.980 Base-Backbone interact. energy: -0.278 local terms energy: -288.145764 where: bonds (distance) C4'-P energy: -55.579 bonds (distance) P-C4' energy: -61.240 flat angles C4'-P-C4' energy: -64.541 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -74.465 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1075.211466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.211466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.011466 (E_RNA) where: Base-Base interactions energy: -615.374 where: short stacking energy: -237.527 Base-Backbone interact. energy: -2.767 local terms energy: -287.869739 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -68.958 flat angles C4'-P-C4' energy: -58.337 flat angles P-C4'-P energy: -46.323 tors. eta vs tors. theta energy: -62.026 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1008.168087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.168087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.168087 (E_RNA) where: Base-Base interactions energy: -552.857 where: short stacking energy: -248.464 Base-Backbone interact. energy: 3.714 local terms energy: -288.024468 where: bonds (distance) C4'-P energy: -55.759 bonds (distance) P-C4' energy: -55.564 flat angles C4'-P-C4' energy: -65.572 flat angles P-C4'-P energy: -45.193 tors. eta vs tors. theta energy: -65.935 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -881.983812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.983812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.183812 (E_RNA) where: Base-Base interactions energy: -486.697 where: short stacking energy: -187.187 Base-Backbone interact. energy: 0.293 local terms energy: -222.779497 where: bonds (distance) C4'-P energy: -59.605 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1376.747880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.747880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.347880 (E_RNA) where: Base-Base interactions energy: -845.414 where: short stacking energy: -360.038 Base-Backbone interact. energy: -1.052 local terms energy: -353.882248 where: bonds (distance) C4'-P energy: -64.419 bonds (distance) P-C4' energy: -63.981 flat angles C4'-P-C4' energy: -73.810 flat angles P-C4'-P energy: -57.725 tors. eta vs tors. theta energy: -93.947 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1370.217296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.217296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.017296 (E_RNA) where: Base-Base interactions energy: -829.434 where: short stacking energy: -340.150 Base-Backbone interact. energy: -2.241 local terms energy: -360.341678 where: bonds (distance) C4'-P energy: -68.616 bonds (distance) P-C4' energy: -68.639 flat angles C4'-P-C4' energy: -73.046 flat angles P-C4'-P energy: -54.180 tors. eta vs tors. theta energy: -95.861 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1335.576276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.576276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.976276 (E_RNA) where: Base-Base interactions energy: -851.220 where: short stacking energy: -344.236 Base-Backbone interact. energy: 0.860 local terms energy: -346.616486 where: bonds (distance) C4'-P energy: -62.883 bonds (distance) P-C4' energy: -66.268 flat angles C4'-P-C4' energy: -80.038 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -102.087 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1258.382952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.382952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.182952 (E_RNA) where: Base-Base interactions energy: -772.627 where: short stacking energy: -316.144 Base-Backbone interact. energy: 3.426 local terms energy: -310.981687 where: bonds (distance) C4'-P energy: -63.984 bonds (distance) P-C4' energy: -53.175 flat angles C4'-P-C4' energy: -68.406 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -85.611 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1209.481515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.481515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.081515 (E_RNA) where: Base-Base interactions energy: -707.582 where: short stacking energy: -286.271 Base-Backbone interact. energy: -2.339 local terms energy: -323.160819 where: bonds (distance) C4'-P energy: -59.613 bonds (distance) P-C4' energy: -64.063 flat angles C4'-P-C4' energy: -73.391 flat angles P-C4'-P energy: -48.902 tors. eta vs tors. theta energy: -77.191 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1110.713099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.713099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.113099 (E_RNA) where: Base-Base interactions energy: -637.596 where: short stacking energy: -290.800 Base-Backbone interact. energy: 0.083 local terms energy: -298.600642 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -63.947 flat angles C4'-P-C4' energy: -74.005 flat angles P-C4'-P energy: -45.266 tors. eta vs tors. theta energy: -79.484 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1066.300587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.300587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.900587 (E_RNA) where: Base-Base interactions energy: -655.155 where: short stacking energy: -254.850 Base-Backbone interact. energy: 0.007 local terms energy: -261.752095 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -63.348 flat angles C4'-P-C4' energy: -65.825 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1085.675260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.675260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.075260 (E_RNA) where: Base-Base interactions energy: -630.799 where: short stacking energy: -260.786 Base-Backbone interact. energy: 0.032 local terms energy: -280.307887 where: bonds (distance) C4'-P energy: -54.631 bonds (distance) P-C4' energy: -55.608 flat angles C4'-P-C4' energy: -65.777 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -68.903 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -964.969865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.969865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.569865 (E_RNA) where: Base-Base interactions energy: -498.569 where: short stacking energy: -202.847 Base-Backbone interact. energy: -1.557 local terms energy: -288.443888 where: bonds (distance) C4'-P energy: -62.223 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -69.992 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -61.703 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -969.695822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.695822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.895822 (E_RNA) where: Base-Base interactions energy: -522.897 where: short stacking energy: -217.801 Base-Backbone interact. energy: -0.539 local terms energy: -273.460110 where: bonds (distance) C4'-P energy: -59.379 bonds (distance) P-C4' energy: -63.406 flat angles C4'-P-C4' energy: -59.896 flat angles P-C4'-P energy: -39.356 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1393.937454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.937454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.737454 (E_RNA) where: Base-Base interactions energy: -852.471 where: short stacking energy: -350.080 Base-Backbone interact. energy: -1.606 local terms energy: -361.660559 where: bonds (distance) C4'-P energy: -69.796 bonds (distance) P-C4' energy: -56.919 flat angles C4'-P-C4' energy: -78.305 flat angles P-C4'-P energy: -49.608 tors. eta vs tors. theta energy: -107.031 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1360.829546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.829546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.429546 (E_RNA) where: Base-Base interactions energy: -835.063 where: short stacking energy: -340.660 Base-Backbone interact. energy: -0.580 local terms energy: -348.787156 where: bonds (distance) C4'-P energy: -61.196 bonds (distance) P-C4' energy: -76.864 flat angles C4'-P-C4' energy: -67.115 flat angles P-C4'-P energy: -50.326 tors. eta vs tors. theta energy: -93.286 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1303.643416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.643416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.243416 (E_RNA) where: Base-Base interactions energy: -782.779 where: short stacking energy: -337.697 Base-Backbone interact. energy: 0.271 local terms energy: -344.735056 where: bonds (distance) C4'-P energy: -69.507 bonds (distance) P-C4' energy: -69.601 flat angles C4'-P-C4' energy: -67.867 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -95.121 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1269.289178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.289178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.089178 (E_RNA) where: Base-Base interactions energy: -809.105 where: short stacking energy: -307.475 Base-Backbone interact. energy: -2.179 local terms energy: -315.805255 where: bonds (distance) C4'-P energy: -57.576 bonds (distance) P-C4' energy: -59.801 flat angles C4'-P-C4' energy: -77.765 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -84.869 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1198.985782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.985782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.385782 (E_RNA) where: Base-Base interactions energy: -712.578 where: short stacking energy: -290.423 Base-Backbone interact. energy: -2.206 local terms energy: -309.601220 where: bonds (distance) C4'-P energy: -54.396 bonds (distance) P-C4' energy: -60.834 flat angles C4'-P-C4' energy: -70.466 flat angles P-C4'-P energy: -44.461 tors. eta vs tors. theta energy: -79.444 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1113.487038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.487038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.087038 (E_RNA) where: Base-Base interactions energy: -643.313 where: short stacking energy: -279.731 Base-Backbone interact. energy: -0.212 local terms energy: -293.562231 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -56.267 flat angles C4'-P-C4' energy: -71.722 flat angles P-C4'-P energy: -42.057 tors. eta vs tors. theta energy: -78.412 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1115.401244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.401244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.401244 (E_RNA) where: Base-Base interactions energy: -645.394 where: short stacking energy: -275.109 Base-Backbone interact. energy: 0.234 local terms energy: -290.240636 where: bonds (distance) C4'-P energy: -66.019 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -65.629 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -74.898 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1054.455565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.455565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.255565 (E_RNA) where: Base-Base interactions energy: -624.524 where: short stacking energy: -255.124 Base-Backbone interact. energy: -1.360 local terms energy: -286.371136 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -60.686 flat angles C4'-P-C4' energy: -71.470 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -67.166 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -981.306195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.306195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.306195 (E_RNA) where: Base-Base interactions energy: -546.809 where: short stacking energy: -227.751 Base-Backbone interact. energy: 2.363 local terms energy: -265.860103 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -69.200 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -39.693 tors. eta vs tors. theta energy: -55.185 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -930.077048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.077048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.077048 (E_RNA) where: Base-Base interactions energy: -504.946 where: short stacking energy: -196.194 Base-Backbone interact. energy: -1.215 local terms energy: -252.916416 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -64.447 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -46.045 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1402.680815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.680815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.680815 (E_RNA) where: Base-Base interactions energy: -857.999 where: short stacking energy: -347.150 Base-Backbone interact. energy: -1.356 local terms energy: -363.325442 where: bonds (distance) C4'-P energy: -75.542 bonds (distance) P-C4' energy: -59.309 flat angles C4'-P-C4' energy: -78.605 flat angles P-C4'-P energy: -46.538 tors. eta vs tors. theta energy: -103.331 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1355.208179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.208179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.008179 (E_RNA) where: Base-Base interactions energy: -825.418 where: short stacking energy: -337.753 Base-Backbone interact. energy: 0.875 local terms energy: -352.465062 where: bonds (distance) C4'-P energy: -65.176 bonds (distance) P-C4' energy: -61.828 flat angles C4'-P-C4' energy: -75.700 flat angles P-C4'-P energy: -50.981 tors. eta vs tors. theta energy: -98.781 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1286.098260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.098260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.498260 (E_RNA) where: Base-Base interactions energy: -755.778 where: short stacking energy: -297.653 Base-Backbone interact. energy: -1.228 local terms energy: -354.491501 where: bonds (distance) C4'-P energy: -73.633 bonds (distance) P-C4' energy: -67.310 flat angles C4'-P-C4' energy: -71.129 flat angles P-C4'-P energy: -50.537 tors. eta vs tors. theta energy: -91.882 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1300.935995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.935995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.935995 (E_RNA) where: Base-Base interactions energy: -817.838 where: short stacking energy: -318.568 Base-Backbone interact. energy: -1.193 local terms energy: -337.904833 where: bonds (distance) C4'-P energy: -68.765 bonds (distance) P-C4' energy: -65.535 flat angles C4'-P-C4' energy: -69.377 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -94.046 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1215.573692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.573692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.173692 (E_RNA) where: Base-Base interactions energy: -720.567 where: short stacking energy: -287.785 Base-Backbone interact. energy: -0.700 local terms energy: -317.907019 where: bonds (distance) C4'-P energy: -59.864 bonds (distance) P-C4' energy: -63.487 flat angles C4'-P-C4' energy: -69.742 flat angles P-C4'-P energy: -44.508 tors. eta vs tors. theta energy: -80.306 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1146.752247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.752247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.552247 (E_RNA) where: Base-Base interactions energy: -651.288 where: short stacking energy: -286.417 Base-Backbone interact. energy: -0.844 local terms energy: -316.420384 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -63.542 flat angles C4'-P-C4' energy: -62.398 flat angles P-C4'-P energy: -50.747 tors. eta vs tors. theta energy: -88.446 Dist. restrs. and SS energy: -178.200 (S_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: 315 Temperature: 1.200000 Total energy: -1072.344173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.344173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.344173 (E_RNA) where: Base-Base interactions energy: -604.225 where: short stacking energy: -252.218 Base-Backbone interact. energy: 0.484 local terms energy: -288.603183 where: bonds (distance) C4'-P energy: -59.282 bonds (distance) P-C4' energy: -67.794 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -68.592 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1049.579153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.579153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.179153 (E_RNA) where: Base-Base interactions energy: -616.403 where: short stacking energy: -248.157 Base-Backbone interact. energy: -2.001 local terms energy: -281.775092 where: bonds (distance) C4'-P energy: -60.433 bonds (distance) P-C4' energy: -57.019 flat angles C4'-P-C4' energy: -60.929 flat angles P-C4'-P energy: -42.780 tors. eta vs tors. theta energy: -60.613 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -962.784053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.784053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.384053 (E_RNA) where: Base-Base interactions energy: -527.133 where: short stacking energy: -214.944 Base-Backbone interact. energy: -0.548 local terms energy: -258.702997 where: bonds (distance) C4'-P energy: -51.597 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -56.603 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -936.259108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.259108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.459108 (E_RNA) where: Base-Base interactions energy: -525.329 where: short stacking energy: -219.213 Base-Backbone interact. energy: 0.896 local terms energy: -239.025910 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -60.261 flat angles C4'-P-C4' energy: -66.781 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1394.310912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.310912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.310912 (E_RNA) where: Base-Base interactions energy: -847.448 where: short stacking energy: -326.500 Base-Backbone interact. energy: -0.758 local terms energy: -366.104441 where: bonds (distance) C4'-P energy: -77.094 bonds (distance) P-C4' energy: -65.068 flat angles C4'-P-C4' energy: -84.203 flat angles P-C4'-P energy: -45.566 tors. eta vs tors. theta energy: -94.174 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1353.919408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.919408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.319408 (E_RNA) where: Base-Base interactions energy: -808.841 where: short stacking energy: -338.466 Base-Backbone interact. energy: -1.314 local terms energy: -369.163625 where: bonds (distance) C4'-P energy: -66.687 bonds (distance) P-C4' energy: -70.788 flat angles C4'-P-C4' energy: -78.305 flat angles P-C4'-P energy: -58.632 tors. eta vs tors. theta energy: -94.752 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1297.707548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.707548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.707548 (E_RNA) where: Base-Base interactions energy: -777.511 where: short stacking energy: -323.330 Base-Backbone interact. energy: 2.684 local terms energy: -342.881238 where: bonds (distance) C4'-P energy: -68.388 bonds (distance) P-C4' energy: -72.314 flat angles C4'-P-C4' energy: -79.642 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -85.128 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1313.538728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.538728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.938728 (E_RNA) where: Base-Base interactions energy: -817.342 where: short stacking energy: -322.869 Base-Backbone interact. energy: -1.381 local terms energy: -356.215527 where: bonds (distance) C4'-P energy: -69.593 bonds (distance) P-C4' energy: -66.501 flat angles C4'-P-C4' energy: -75.746 flat angles P-C4'-P energy: -50.537 tors. eta vs tors. theta energy: -93.838 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1194.025556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.025556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.425556 (E_RNA) where: Base-Base interactions energy: -706.399 where: short stacking energy: -291.967 Base-Backbone interact. energy: -1.175 local terms energy: -311.851762 where: bonds (distance) C4'-P energy: -56.300 bonds (distance) P-C4' energy: -69.980 flat angles C4'-P-C4' energy: -71.536 flat angles P-C4'-P energy: -42.127 tors. eta vs tors. theta energy: -71.909 Dist. restrs. and SS energy: -174.600 (S_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: 1.150000 Total energy: -1108.518631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.518631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.718631 (E_RNA) where: Base-Base interactions energy: -633.431 where: short stacking energy: -268.665 Base-Backbone interact. energy: 0.878 local terms energy: -303.165018 where: bonds (distance) C4'-P energy: -58.187 bonds (distance) P-C4' energy: -55.743 flat angles C4'-P-C4' energy: -72.290 flat angles P-C4'-P energy: -43.733 tors. eta vs tors. theta energy: -73.213 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1080.453910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.453910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.853910 (E_RNA) where: Base-Base interactions energy: -643.124 where: short stacking energy: -237.972 Base-Backbone interact. energy: -0.352 local terms energy: -289.377172 where: bonds (distance) C4'-P energy: -71.023 bonds (distance) P-C4' energy: -58.923 flat angles C4'-P-C4' energy: -60.067 flat angles P-C4'-P energy: -44.051 tors. eta vs tors. theta energy: -55.313 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1001.227152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.227152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.027152 (E_RNA) where: Base-Base interactions energy: -531.668 where: short stacking energy: -220.008 Base-Backbone interact. energy: -0.700 local terms energy: -290.658598 where: bonds (distance) C4'-P energy: -66.953 bonds (distance) P-C4' energy: -73.978 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -58.293 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -979.837956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.837956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.837956 (E_RNA) where: Base-Base interactions energy: -529.319 where: short stacking energy: -232.319 Base-Backbone interact. energy: -0.944 local terms energy: -287.575704 where: bonds (distance) C4'-P energy: -56.640 bonds (distance) P-C4' energy: -64.847 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -42.823 tors. eta vs tors. theta energy: -58.613 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -914.887101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.887101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.887101 (E_RNA) where: Base-Base interactions energy: -507.539 where: short stacking energy: -195.451 Base-Backbone interact. energy: 0.720 local terms energy: -237.068163 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -65.481 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1395.545068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.545068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.345068 (E_RNA) where: Base-Base interactions energy: -851.674 where: short stacking energy: -333.149 Base-Backbone interact. energy: -1.387 local terms energy: -364.284123 where: bonds (distance) C4'-P energy: -72.172 bonds (distance) P-C4' energy: -66.822 flat angles C4'-P-C4' energy: -72.171 flat angles P-C4'-P energy: -54.195 tors. eta vs tors. theta energy: -98.925 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1356.082414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.082414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.682414 (E_RNA) where: Base-Base interactions energy: -805.207 where: short stacking energy: -335.658 Base-Backbone interact. energy: -1.398 local terms energy: -373.077009 where: bonds (distance) C4'-P energy: -76.610 bonds (distance) P-C4' energy: -72.522 flat angles C4'-P-C4' energy: -66.959 flat angles P-C4'-P energy: -66.335 tors. eta vs tors. theta energy: -90.651 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1300.410824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.410824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.210824 (E_RNA) where: Base-Base interactions energy: -789.130 where: short stacking energy: -328.244 Base-Backbone interact. energy: 0.750 local terms energy: -333.831175 where: bonds (distance) C4'-P energy: -61.030 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -74.692 flat angles P-C4'-P energy: -52.484 tors. eta vs tors. theta energy: -93.258 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1311.635883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.635883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.035883 (E_RNA) where: Base-Base interactions energy: -821.144 where: short stacking energy: -321.478 Base-Backbone interact. energy: 1.096 local terms energy: -352.988422 where: bonds (distance) C4'-P energy: -59.662 bonds (distance) P-C4' energy: -69.664 flat angles C4'-P-C4' energy: -76.066 flat angles P-C4'-P energy: -48.924 tors. eta vs tors. theta energy: -98.673 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1238.966063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.966063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.566063 (E_RNA) where: Base-Base interactions energy: -736.742 where: short stacking energy: -321.992 Base-Backbone interact. energy: -1.302 local terms energy: -324.522175 where: bonds (distance) C4'-P energy: -69.796 bonds (distance) P-C4' energy: -63.098 flat angles C4'-P-C4' energy: -69.656 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -81.985 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1094.130926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.130926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.930926 (E_RNA) where: Base-Base interactions energy: -635.456 where: short stacking energy: -250.506 Base-Backbone interact. energy: -1.134 local terms energy: -288.340875 where: bonds (distance) C4'-P energy: -62.112 bonds (distance) P-C4' energy: -67.019 flat angles C4'-P-C4' energy: -67.293 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -59.268 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1094.004439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.004439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.604439 (E_RNA) where: Base-Base interactions energy: -636.411 where: short stacking energy: -250.795 Base-Backbone interact. energy: -2.124 local terms energy: -306.068621 where: bonds (distance) C4'-P energy: -62.733 bonds (distance) P-C4' energy: -64.103 flat angles C4'-P-C4' energy: -67.968 flat angles P-C4'-P energy: -48.144 tors. eta vs tors. theta energy: -63.121 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1054.900217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.900217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.700217 (E_RNA) where: Base-Base interactions energy: -586.277 where: short stacking energy: -263.586 Base-Backbone interact. energy: -3.651 local terms energy: -286.771373 where: bonds (distance) C4'-P energy: -51.196 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -69.824 flat angles P-C4'-P energy: -42.042 tors. eta vs tors. theta energy: -70.838 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -929.435451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.435451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.435451 (E_RNA) where: Base-Base interactions energy: -526.427 where: short stacking energy: -202.934 Base-Backbone interact. energy: -1.234 local terms energy: -230.775194 where: bonds (distance) C4'-P energy: -54.850 bonds (distance) P-C4' energy: -58.495 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -947.225741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.225741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.825741 (E_RNA) where: Base-Base interactions energy: -529.361 where: short stacking energy: -198.468 Base-Backbone interact. energy: 0.504 local terms energy: -241.968838 where: bonds (distance) C4'-P energy: -50.128 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -62.338 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -54.267 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1396.892115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.892115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.292115 (E_RNA) where: Base-Base interactions energy: -852.471 where: short stacking energy: -373.630 Base-Backbone interact. energy: -0.771 local terms energy: -369.050201 where: bonds (distance) C4'-P energy: -64.930 bonds (distance) P-C4' energy: -61.833 flat angles C4'-P-C4' energy: -81.357 flat angles P-C4'-P energy: -60.150 tors. eta vs tors. theta energy: -100.780 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1383.027985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.027985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.827985 (E_RNA) where: Base-Base interactions energy: -847.776 where: short stacking energy: -340.927 Base-Backbone interact. energy: -1.265 local terms energy: -355.787159 where: bonds (distance) C4'-P energy: -67.653 bonds (distance) P-C4' energy: -62.126 flat angles C4'-P-C4' energy: -70.749 flat angles P-C4'-P energy: -51.342 tors. eta vs tors. theta energy: -103.917 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1303.352178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.352178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.552178 (E_RNA) where: Base-Base interactions energy: -805.379 where: short stacking energy: -325.823 Base-Backbone interact. energy: -1.570 local terms energy: -359.602558 where: bonds (distance) C4'-P energy: -72.875 bonds (distance) P-C4' energy: -61.011 flat angles C4'-P-C4' energy: -83.525 flat angles P-C4'-P energy: -44.394 tors. eta vs tors. theta energy: -97.798 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1271.123655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.123655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.323655 (E_RNA) where: Base-Base interactions energy: -779.038 where: short stacking energy: -314.516 Base-Backbone interact. energy: 2.213 local terms energy: -321.498439 where: bonds (distance) C4'-P energy: -63.636 bonds (distance) P-C4' energy: -67.068 flat angles C4'-P-C4' energy: -61.939 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -88.054 Dist. restrs. and SS energy: -172.800 (S_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: 318 Temperature: 1.100000 Total energy: -1184.194066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.194066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.194066 (E_RNA) where: Base-Base interactions energy: -696.361 where: short stacking energy: -284.995 Base-Backbone interact. energy: 3.073 local terms energy: -310.906767 where: bonds (distance) C4'-P energy: -63.824 bonds (distance) P-C4' energy: -63.851 flat angles C4'-P-C4' energy: -66.602 flat angles P-C4'-P energy: -45.093 tors. eta vs tors. theta energy: -71.536 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1112.329165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.329165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.129165 (E_RNA) where: Base-Base interactions energy: -625.741 where: short stacking energy: -250.005 Base-Backbone interact. energy: -0.374 local terms energy: -308.013961 where: bonds (distance) C4'-P energy: -67.418 bonds (distance) P-C4' energy: -60.855 flat angles C4'-P-C4' energy: -71.766 flat angles P-C4'-P energy: -42.086 tors. eta vs tors. theta energy: -65.889 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1128.218946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.218946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.818946 (E_RNA) where: Base-Base interactions energy: -681.022 where: short stacking energy: -267.470 Base-Backbone interact. energy: 2.924 local terms energy: -300.721603 where: bonds (distance) C4'-P energy: -58.491 bonds (distance) P-C4' energy: -63.087 flat angles C4'-P-C4' energy: -57.162 flat angles P-C4'-P energy: -44.219 tors. eta vs tors. theta energy: -77.763 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1080.992316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.992316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.392316 (E_RNA) where: Base-Base interactions energy: -618.913 where: short stacking energy: -259.767 Base-Backbone interact. energy: 0.184 local terms energy: -287.663320 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -63.202 flat angles C4'-P-C4' energy: -64.684 flat angles P-C4'-P energy: -43.533 tors. eta vs tors. theta energy: -68.991 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -983.998793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.998793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.398793 (E_RNA) where: Base-Base interactions energy: -538.248 where: short stacking energy: -227.791 Base-Backbone interact. energy: -1.285 local terms energy: -269.866067 where: bonds (distance) C4'-P energy: -61.322 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -66.366 flat angles P-C4'-P energy: -50.317 tors. eta vs tors. theta energy: -52.218 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -953.308598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.308598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.308598 (E_RNA) where: Base-Base interactions energy: -534.673 where: short stacking energy: -209.743 Base-Backbone interact. energy: 7.293 local terms energy: -254.928485 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -70.313 flat angles C4'-P-C4' energy: -63.656 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1385.559150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.559150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.359150 (E_RNA) where: Base-Base interactions energy: -841.289 where: short stacking energy: -346.527 Base-Backbone interact. energy: -1.814 local terms energy: -364.255994 where: bonds (distance) C4'-P energy: -64.389 bonds (distance) P-C4' energy: -62.719 flat angles C4'-P-C4' energy: -82.217 flat angles P-C4'-P energy: -52.879 tors. eta vs tors. theta energy: -102.051 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1370.527785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.527785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.327785 (E_RNA) where: Base-Base interactions energy: -826.236 where: short stacking energy: -337.230 Base-Backbone interact. energy: -1.550 local terms energy: -364.542186 where: bonds (distance) C4'-P energy: -62.238 bonds (distance) P-C4' energy: -60.722 flat angles C4'-P-C4' energy: -83.380 flat angles P-C4'-P energy: -56.417 tors. eta vs tors. theta energy: -101.785 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1306.023676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.023676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.823676 (E_RNA) where: Base-Base interactions energy: -817.590 where: short stacking energy: -343.088 Base-Backbone interact. energy: -1.779 local terms energy: -344.454090 where: bonds (distance) C4'-P energy: -62.659 bonds (distance) P-C4' energy: -58.909 flat angles C4'-P-C4' energy: -74.778 flat angles P-C4'-P energy: -52.904 tors. eta vs tors. theta energy: -95.205 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1274.536291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.536291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.336291 (E_RNA) where: Base-Base interactions energy: -764.709 where: short stacking energy: -304.029 Base-Backbone interact. energy: -1.474 local terms energy: -330.153229 where: bonds (distance) C4'-P energy: -51.762 bonds (distance) P-C4' energy: -67.019 flat angles C4'-P-C4' energy: -74.314 flat angles P-C4'-P energy: -52.621 tors. eta vs tors. theta energy: -84.437 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1204.967459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.967459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.567459 (E_RNA) where: Base-Base interactions energy: -705.978 where: short stacking energy: -296.897 Base-Backbone interact. energy: -1.958 local terms energy: -320.632104 where: bonds (distance) C4'-P energy: -63.304 bonds (distance) P-C4' energy: -63.964 flat angles C4'-P-C4' energy: -71.432 flat angles P-C4'-P energy: -42.369 tors. eta vs tors. theta energy: -79.564 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1144.394626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.394626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.394626 (E_RNA) where: Base-Base interactions energy: -637.364 where: short stacking energy: -269.490 Base-Backbone interact. energy: -0.033 local terms energy: -326.997305 where: bonds (distance) C4'-P energy: -64.380 bonds (distance) P-C4' energy: -71.557 flat angles C4'-P-C4' energy: -58.363 flat angles P-C4'-P energy: -55.296 tors. eta vs tors. theta energy: -77.401 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1065.934334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.934334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.334334 (E_RNA) where: Base-Base interactions energy: -638.692 where: short stacking energy: -240.169 Base-Backbone interact. energy: 0.804 local terms energy: -280.446212 where: bonds (distance) C4'-P energy: -62.842 bonds (distance) P-C4' energy: -67.267 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -41.482 tors. eta vs tors. theta energy: -57.052 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1007.113811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.113811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.113811 (E_RNA) where: Base-Base interactions energy: -571.657 where: short stacking energy: -217.076 Base-Backbone interact. energy: -0.803 local terms energy: -254.653905 where: bonds (distance) C4'-P energy: -54.063 bonds (distance) P-C4' energy: -56.951 flat angles C4'-P-C4' energy: -58.128 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1016.665108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.665108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.865108 (E_RNA) where: Base-Base interactions energy: -563.222 where: short stacking energy: -247.162 Base-Backbone interact. energy: -0.653 local terms energy: -279.990441 where: bonds (distance) C4'-P energy: -59.075 bonds (distance) P-C4' energy: -56.145 flat angles C4'-P-C4' energy: -62.119 flat angles P-C4'-P energy: -40.198 tors. eta vs tors. theta energy: -62.453 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -937.239291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.239291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.639291 (E_RNA) where: Base-Base interactions energy: -508.452 where: short stacking energy: -194.770 Base-Backbone interact. energy: 1.986 local terms energy: -256.174058 where: bonds (distance) C4'-P energy: -57.294 bonds (distance) P-C4' energy: -56.151 flat angles C4'-P-C4' energy: -60.372 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1392.251486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.251486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.051486 (E_RNA) where: Base-Base interactions energy: -866.761 where: short stacking energy: -353.733 Base-Backbone interact. energy: 0.830 local terms energy: -348.121176 where: bonds (distance) C4'-P energy: -60.715 bonds (distance) P-C4' energy: -69.253 flat angles C4'-P-C4' energy: -64.926 flat angles P-C4'-P energy: -57.807 tors. eta vs tors. theta energy: -95.420 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1355.116777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.116777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.316777 (E_RNA) where: Base-Base interactions energy: -839.948 where: short stacking energy: -352.202 Base-Backbone interact. energy: 0.116 local terms energy: -342.484758 where: bonds (distance) C4'-P energy: -68.787 bonds (distance) P-C4' energy: -66.889 flat angles C4'-P-C4' energy: -70.477 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -97.591 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1296.731622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.731622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.931622 (E_RNA) where: Base-Base interactions energy: -794.186 where: short stacking energy: -325.174 Base-Backbone interact. energy: 2.190 local terms energy: -331.934729 where: bonds (distance) C4'-P energy: -56.899 bonds (distance) P-C4' energy: -64.570 flat angles C4'-P-C4' energy: -77.626 flat angles P-C4'-P energy: -49.148 tors. eta vs tors. theta energy: -83.693 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1293.250192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.250192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.250192 (E_RNA) where: Base-Base interactions energy: -812.318 where: short stacking energy: -328.859 Base-Backbone interact. energy: 0.549 local terms energy: -337.480646 where: bonds (distance) C4'-P energy: -55.726 bonds (distance) P-C4' energy: -64.482 flat angles C4'-P-C4' energy: -77.295 flat angles P-C4'-P energy: -41.168 tors. eta vs tors. theta energy: -98.809 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1203.221476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.221476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.621476 (E_RNA) where: Base-Base interactions energy: -719.594 where: short stacking energy: -296.520 Base-Backbone interact. energy: 1.333 local terms energy: -310.360513 where: bonds (distance) C4'-P energy: -65.249 bonds (distance) P-C4' energy: -57.528 flat angles C4'-P-C4' energy: -64.945 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -80.052 Dist. restrs. and SS energy: -174.600 (S_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: 1.150000 Total energy: -1140.457191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.457191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.057191 (E_RNA) where: Base-Base interactions energy: -669.893 where: short stacking energy: -267.157 Base-Backbone interact. energy: -2.067 local terms energy: -292.097296 where: bonds (distance) C4'-P energy: -56.297 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -58.959 flat angles P-C4'-P energy: -46.055 tors. eta vs tors. theta energy: -78.569 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1073.176542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.176542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.776542 (E_RNA) where: Base-Base interactions energy: -642.792 where: short stacking energy: -258.366 Base-Backbone interact. energy: -1.940 local terms energy: -279.044817 where: bonds (distance) C4'-P energy: -60.256 bonds (distance) P-C4' energy: -64.977 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -40.608 tors. eta vs tors. theta energy: -62.477 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1022.226404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.226404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.026404 (E_RNA) where: Base-Base interactions energy: -549.797 where: short stacking energy: -242.599 Base-Backbone interact. energy: -0.254 local terms energy: -293.975206 where: bonds (distance) C4'-P energy: -59.808 bonds (distance) P-C4' energy: -60.334 flat angles C4'-P-C4' energy: -74.036 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -64.104 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1018.689700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.689700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.889700 (E_RNA) where: Base-Base interactions energy: -559.312 where: short stacking energy: -220.867 Base-Backbone interact. energy: -2.547 local terms energy: -284.030707 where: bonds (distance) C4'-P energy: -64.817 bonds (distance) P-C4' energy: -55.129 flat angles C4'-P-C4' energy: -67.705 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -58.887 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -950.126428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.126428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.126428 (E_RNA) where: Base-Base interactions energy: -522.856 where: short stacking energy: -203.042 Base-Backbone interact. energy: -1.849 local terms energy: -245.421248 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -59.307 flat angles P-C4'-P energy: -47.679 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1377.545120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.545120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.945120 (E_RNA) where: Base-Base interactions energy: -832.817 where: short stacking energy: -337.172 Base-Backbone interact. energy: 1.041 local terms energy: -371.169123 where: bonds (distance) C4'-P energy: -78.003 bonds (distance) P-C4' energy: -71.408 flat angles C4'-P-C4' energy: -71.015 flat angles P-C4'-P energy: -54.269 tors. eta vs tors. theta energy: -96.475 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1374.189671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.189671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.989671 (E_RNA) where: Base-Base interactions energy: -841.005 where: short stacking energy: -338.339 Base-Backbone interact. energy: -0.902 local terms energy: -354.082382 where: bonds (distance) C4'-P energy: -62.106 bonds (distance) P-C4' energy: -60.219 flat angles C4'-P-C4' energy: -72.956 flat angles P-C4'-P energy: -51.783 tors. eta vs tors. theta energy: -107.018 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1299.181017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.181017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.981017 (E_RNA) where: Base-Base interactions energy: -793.623 where: short stacking energy: -332.502 Base-Backbone interact. energy: -0.187 local terms energy: -327.170976 where: bonds (distance) C4'-P energy: -67.067 bonds (distance) P-C4' energy: -60.600 flat angles C4'-P-C4' energy: -68.504 flat angles P-C4'-P energy: -41.017 tors. eta vs tors. theta energy: -89.983 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1275.174792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.174792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.974792 (E_RNA) where: Base-Base interactions energy: -790.177 where: short stacking energy: -323.724 Base-Backbone interact. energy: 0.482 local terms energy: -343.279864 where: bonds (distance) C4'-P energy: -68.794 bonds (distance) P-C4' energy: -65.563 flat angles C4'-P-C4' energy: -71.318 flat angles P-C4'-P energy: -43.619 tors. eta vs tors. theta energy: -93.986 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1199.537611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.537611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.537611 (E_RNA) where: Base-Base interactions energy: -703.262 where: short stacking energy: -285.289 Base-Backbone interact. energy: -2.808 local terms energy: -313.467664 where: bonds (distance) C4'-P energy: -65.537 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -77.059 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -76.945 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1200.376133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.376133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.376133 (E_RNA) where: Base-Base interactions energy: -689.007 where: short stacking energy: -298.272 Base-Backbone interact. energy: 3.459 local terms energy: -334.828261 where: bonds (distance) C4'-P energy: -58.140 bonds (distance) P-C4' energy: -68.592 flat angles C4'-P-C4' energy: -72.766 flat angles P-C4'-P energy: -47.296 tors. eta vs tors. theta energy: -88.034 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1084.241614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.241614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.641614 (E_RNA) where: Base-Base interactions energy: -646.542 where: short stacking energy: -240.223 Base-Backbone interact. energy: 2.078 local terms energy: -292.177599 where: bonds (distance) C4'-P energy: -59.221 bonds (distance) P-C4' energy: -64.278 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -41.446 tors. eta vs tors. theta energy: -73.575 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1049.676100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.676100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.076100 (E_RNA) where: Base-Base interactions energy: -602.650 where: short stacking energy: -247.845 Base-Backbone interact. energy: 1.248 local terms energy: -273.674174 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -61.016 flat angles P-C4'-P energy: -45.583 tors. eta vs tors. theta energy: -64.996 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -985.785474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.785474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.585474 (E_RNA) where: Base-Base interactions energy: -552.997 where: short stacking energy: -234.043 Base-Backbone interact. energy: -1.536 local terms energy: -253.052456 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -57.204 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -961.135275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.135275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.535275 (E_RNA) where: Base-Base interactions energy: -523.742 where: short stacking energy: -216.830 Base-Backbone interact. energy: 0.819 local terms energy: -263.612999 where: bonds (distance) C4'-P energy: -58.862 bonds (distance) P-C4' energy: -54.204 flat angles C4'-P-C4' energy: -59.233 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -57.299 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1402.298441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.298441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.298441 (E_RNA) where: Base-Base interactions energy: -868.656 where: short stacking energy: -357.723 Base-Backbone interact. energy: -1.243 local terms energy: -352.399471 where: bonds (distance) C4'-P energy: -61.823 bonds (distance) P-C4' energy: -58.534 flat angles C4'-P-C4' energy: -76.036 flat angles P-C4'-P energy: -50.877 tors. eta vs tors. theta energy: -105.130 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1358.205576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.205576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.205576 (E_RNA) where: Base-Base interactions energy: -814.493 where: short stacking energy: -321.628 Base-Backbone interact. energy: 1.242 local terms energy: -364.954506 where: bonds (distance) C4'-P energy: -83.202 bonds (distance) P-C4' energy: -66.861 flat angles C4'-P-C4' energy: -72.590 flat angles P-C4'-P energy: -46.999 tors. eta vs tors. theta energy: -95.302 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1304.102844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.102844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.102844 (E_RNA) where: Base-Base interactions energy: -814.450 where: short stacking energy: -335.615 Base-Backbone interact. energy: -1.061 local terms energy: -344.591119 where: bonds (distance) C4'-P energy: -60.637 bonds (distance) P-C4' energy: -60.700 flat angles C4'-P-C4' energy: -74.866 flat angles P-C4'-P energy: -48.450 tors. eta vs tors. theta energy: -99.938 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1270.917283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.917283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.717283 (E_RNA) where: Base-Base interactions energy: -772.922 where: short stacking energy: -322.507 Base-Backbone interact. energy: 10.208 local terms energy: -330.003245 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -66.639 flat angles C4'-P-C4' energy: -74.462 flat angles P-C4'-P energy: -56.931 tors. eta vs tors. theta energy: -80.320 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1198.739992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.739992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.739992 (E_RNA) where: Base-Base interactions energy: -707.930 where: short stacking energy: -292.248 Base-Backbone interact. energy: -1.088 local terms energy: -309.721339 where: bonds (distance) C4'-P energy: -66.995 bonds (distance) P-C4' energy: -54.129 flat angles C4'-P-C4' energy: -62.086 flat angles P-C4'-P energy: -45.789 tors. eta vs tors. theta energy: -80.722 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1168.974339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.974339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.974339 (E_RNA) where: Base-Base interactions energy: -681.821 where: short stacking energy: -276.555 Base-Backbone interact. energy: -2.638 local terms energy: -304.515184 where: bonds (distance) C4'-P energy: -55.551 bonds (distance) P-C4' energy: -58.366 flat angles C4'-P-C4' energy: -63.926 flat angles P-C4'-P energy: -56.418 tors. eta vs tors. theta energy: -70.255 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1058.111392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.111392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.111392 (E_RNA) where: Base-Base interactions energy: -587.503 where: short stacking energy: -251.603 Base-Backbone interact. energy: -1.332 local terms energy: -289.276484 where: bonds (distance) C4'-P energy: -61.449 bonds (distance) P-C4' energy: -60.721 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -74.328 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1043.284528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.284528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.684528 (E_RNA) where: Base-Base interactions energy: -626.370 where: short stacking energy: -250.191 Base-Backbone interact. energy: -1.765 local terms energy: -276.549489 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -62.982 flat angles C4'-P-C4' energy: -62.274 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -66.144 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -994.789574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.789574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.189574 (E_RNA) where: Base-Base interactions energy: -555.449 where: short stacking energy: -212.344 Base-Backbone interact. energy: -0.481 local terms energy: -264.260242 where: bonds (distance) C4'-P energy: -52.182 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -59.941 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -58.672 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -924.000281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.000281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.000281 (E_RNA) where: Base-Base interactions energy: -520.572 where: short stacking energy: -202.912 Base-Backbone interact. energy: -1.603 local terms energy: -230.825141 where: bonds (distance) C4'-P energy: -51.207 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -61.036 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1408.902364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.902364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.702364 (E_RNA) where: Base-Base interactions energy: -864.439 where: short stacking energy: -340.338 Base-Backbone interact. energy: -2.300 local terms energy: -363.962526 where: bonds (distance) C4'-P energy: -63.482 bonds (distance) P-C4' energy: -63.536 flat angles C4'-P-C4' energy: -70.266 flat angles P-C4'-P energy: -54.296 tors. eta vs tors. theta energy: -112.382 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1350.096736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.096736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.896736 (E_RNA) where: Base-Base interactions energy: -809.453 where: short stacking energy: -333.562 Base-Backbone interact. energy: -0.226 local terms energy: -362.217842 where: bonds (distance) C4'-P energy: -73.785 bonds (distance) P-C4' energy: -68.328 flat angles C4'-P-C4' energy: -66.940 flat angles P-C4'-P energy: -53.159 tors. eta vs tors. theta energy: -100.005 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1320.039191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.039191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.239191 (E_RNA) where: Base-Base interactions energy: -848.683 where: short stacking energy: -347.188 Base-Backbone interact. energy: -0.760 local terms energy: -333.795508 where: bonds (distance) C4'-P energy: -52.972 bonds (distance) P-C4' energy: -56.012 flat angles C4'-P-C4' energy: -78.321 flat angles P-C4'-P energy: -51.464 tors. eta vs tors. theta energy: -95.026 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1292.191924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.191924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.791924 (E_RNA) where: Base-Base interactions energy: -785.244 where: short stacking energy: -317.143 Base-Backbone interact. energy: 2.547 local terms energy: -333.094559 where: bonds (distance) C4'-P energy: -55.205 bonds (distance) P-C4' energy: -66.631 flat angles C4'-P-C4' energy: -73.392 flat angles P-C4'-P energy: -52.952 tors. eta vs tors. theta energy: -84.915 Dist. restrs. and SS energy: -176.400 (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: 323 Temperature: 1.100000 Total energy: -1207.745570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.745570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.545570 (E_RNA) where: Base-Base interactions energy: -704.533 where: short stacking energy: -288.526 Base-Backbone interact. energy: -1.169 local terms energy: -323.843186 where: bonds (distance) C4'-P energy: -56.334 bonds (distance) P-C4' energy: -67.731 flat angles C4'-P-C4' energy: -71.980 flat angles P-C4'-P energy: -43.926 tors. eta vs tors. theta energy: -83.873 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1174.325772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.325772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.125772 (E_RNA) where: Base-Base interactions energy: -692.773 where: short stacking energy: -276.500 Base-Backbone interact. energy: -1.703 local terms energy: -301.649079 where: bonds (distance) C4'-P energy: -57.629 bonds (distance) P-C4' energy: -62.274 flat angles C4'-P-C4' energy: -66.453 flat angles P-C4'-P energy: -43.388 tors. eta vs tors. theta energy: -71.905 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1060.888317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.888317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.688317 (E_RNA) where: Base-Base interactions energy: -584.135 where: short stacking energy: -247.287 Base-Backbone interact. energy: -0.171 local terms energy: -298.382166 where: bonds (distance) C4'-P energy: -55.275 bonds (distance) P-C4' energy: -55.325 flat angles C4'-P-C4' energy: -70.609 flat angles P-C4'-P energy: -50.523 tors. eta vs tors. theta energy: -66.650 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1030.818852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.818852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.618852 (E_RNA) where: Base-Base interactions energy: -583.454 where: short stacking energy: -242.767 Base-Backbone interact. energy: -0.709 local terms energy: -268.455499 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -64.364 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -64.948 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1006.065078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.065078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.265078 (E_RNA) where: Base-Base interactions energy: -619.005 where: short stacking energy: -228.069 Base-Backbone interact. energy: 0.162 local terms energy: -250.421931 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -62.417 flat angles C4'-P-C4' energy: -55.881 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -62.598 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -986.981239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.981239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.181239 (E_RNA) where: Base-Base interactions energy: -564.149 where: short stacking energy: -237.328 Base-Backbone interact. energy: 1.535 local terms energy: -251.567608 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -70.337 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -59.005 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1422.578845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.578845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.378845 (E_RNA) where: Base-Base interactions energy: -865.788 where: short stacking energy: -342.011 Base-Backbone interact. energy: 0.001 local terms energy: -378.591595 where: bonds (distance) C4'-P energy: -70.049 bonds (distance) P-C4' energy: -70.005 flat angles C4'-P-C4' energy: -78.590 flat angles P-C4'-P energy: -58.747 tors. eta vs tors. theta energy: -101.202 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1365.232321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.232321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.032321 (E_RNA) where: Base-Base interactions energy: -831.179 where: short stacking energy: -335.939 Base-Backbone interact. energy: 0.263 local terms energy: -356.116415 where: bonds (distance) C4'-P energy: -68.368 bonds (distance) P-C4' energy: -64.173 flat angles C4'-P-C4' energy: -81.457 flat angles P-C4'-P energy: -47.631 tors. eta vs tors. theta energy: -94.486 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1327.035053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.035053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.035053 (E_RNA) where: Base-Base interactions energy: -814.548 where: short stacking energy: -319.125 Base-Backbone interact. energy: -1.815 local terms energy: -330.671822 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -68.914 flat angles C4'-P-C4' energy: -73.418 flat angles P-C4'-P energy: -53.083 tors. eta vs tors. theta energy: -89.228 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1300.982091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.982091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.582091 (E_RNA) where: Base-Base interactions energy: -816.309 where: short stacking energy: -312.250 Base-Backbone interact. energy: 0.528 local terms energy: -344.801071 where: bonds (distance) C4'-P energy: -64.198 bonds (distance) P-C4' energy: -57.279 flat angles C4'-P-C4' energy: -84.247 flat angles P-C4'-P energy: -46.808 tors. eta vs tors. theta energy: -92.270 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1147.915995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.915995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.715995 (E_RNA) where: Base-Base interactions energy: -666.990 where: short stacking energy: -279.362 Base-Backbone interact. energy: -1.754 local terms energy: -300.972645 where: bonds (distance) C4'-P energy: -53.888 bonds (distance) P-C4' energy: -66.020 flat angles C4'-P-C4' energy: -76.527 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -68.347 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1167.182672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.182672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.182672 (E_RNA) where: Base-Base interactions energy: -696.978 where: short stacking energy: -281.498 Base-Backbone interact. energy: 0.841 local terms energy: -300.045239 where: bonds (distance) C4'-P energy: -62.517 bonds (distance) P-C4' energy: -51.908 flat angles C4'-P-C4' energy: -72.994 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -76.659 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1067.479703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.479703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.279703 (E_RNA) where: Base-Base interactions energy: -582.802 where: short stacking energy: -248.102 Base-Backbone interact. energy: 0.296 local terms energy: -306.773950 where: bonds (distance) C4'-P energy: -55.241 bonds (distance) P-C4' energy: -67.856 flat angles C4'-P-C4' energy: -67.401 flat angles P-C4'-P energy: -44.225 tors. eta vs tors. theta energy: -72.050 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1065.160717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.160717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.560717 (E_RNA) where: Base-Base interactions energy: -589.110 where: short stacking energy: -244.988 Base-Backbone interact. energy: 3.857 local terms energy: -305.308354 where: bonds (distance) C4'-P energy: -66.144 bonds (distance) P-C4' energy: -63.114 flat angles C4'-P-C4' energy: -59.932 flat angles P-C4'-P energy: -43.532 tors. eta vs tors. theta energy: -72.587 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1036.426663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.426663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.826663 (E_RNA) where: Base-Base interactions energy: -602.263 where: short stacking energy: -219.796 Base-Backbone interact. energy: -1.065 local terms energy: -276.498662 where: bonds (distance) C4'-P energy: -68.949 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -62.161 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -56.093 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -941.151498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.151498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.151498 (E_RNA) where: Base-Base interactions energy: -552.796 where: short stacking energy: -212.996 Base-Backbone interact. energy: -1.934 local terms energy: -215.420857 where: bonds (distance) C4'-P energy: -50.114 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1440.034401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.034401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.834401 (E_RNA) where: Base-Base interactions energy: -877.995 where: short stacking energy: -344.053 Base-Backbone interact. energy: -0.593 local terms energy: -383.246039 where: bonds (distance) C4'-P energy: -63.777 bonds (distance) P-C4' energy: -71.995 flat angles C4'-P-C4' energy: -81.285 flat angles P-C4'-P energy: -55.725 tors. eta vs tors. theta energy: -110.464 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1369.857004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.857004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.457004 (E_RNA) where: Base-Base interactions energy: -822.158 where: short stacking energy: -349.832 Base-Backbone interact. energy: -0.140 local terms energy: -371.158900 where: bonds (distance) C4'-P energy: -67.460 bonds (distance) P-C4' energy: -76.181 flat angles C4'-P-C4' energy: -68.749 flat angles P-C4'-P energy: -54.500 tors. eta vs tors. theta energy: -104.269 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1323.954871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.954871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.754871 (E_RNA) where: Base-Base interactions energy: -816.366 where: short stacking energy: -334.417 Base-Backbone interact. energy: -0.198 local terms energy: -329.190227 where: bonds (distance) C4'-P energy: -62.332 bonds (distance) P-C4' energy: -62.220 flat angles C4'-P-C4' energy: -70.099 flat angles P-C4'-P energy: -49.628 tors. eta vs tors. theta energy: -84.911 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1308.076596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.076596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.076596 (E_RNA) where: Base-Base interactions energy: -813.129 where: short stacking energy: -323.437 Base-Backbone interact. energy: -2.465 local terms energy: -348.482679 where: bonds (distance) C4'-P energy: -72.871 bonds (distance) P-C4' energy: -61.777 flat angles C4'-P-C4' energy: -72.185 flat angles P-C4'-P energy: -46.736 tors. eta vs tors. theta energy: -94.914 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1176.250134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.250134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.250134 (E_RNA) where: Base-Base interactions energy: -685.231 where: short stacking energy: -294.046 Base-Backbone interact. energy: -1.509 local terms energy: -309.510618 where: bonds (distance) C4'-P energy: -62.967 bonds (distance) P-C4' energy: -57.980 flat angles C4'-P-C4' energy: -68.832 flat angles P-C4'-P energy: -43.370 tors. eta vs tors. theta energy: -76.362 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1194.473795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.473795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.673795 (E_RNA) where: Base-Base interactions energy: -711.418 where: short stacking energy: -279.772 Base-Backbone interact. energy: -0.571 local terms energy: -309.684314 where: bonds (distance) C4'-P energy: -57.232 bonds (distance) P-C4' energy: -57.629 flat angles C4'-P-C4' energy: -69.648 flat angles P-C4'-P energy: -43.766 tors. eta vs tors. theta energy: -81.408 Dist. restrs. and SS energy: -172.800 (S_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: 325 Temperature: 1.200000 Total energy: -1065.483236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.483236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.283236 (E_RNA) where: Base-Base interactions energy: -586.435 where: short stacking energy: -249.089 Base-Backbone interact. energy: -1.252 local terms energy: -299.596752 where: bonds (distance) C4'-P energy: -51.207 bonds (distance) P-C4' energy: -59.622 flat angles C4'-P-C4' energy: -63.891 flat angles P-C4'-P energy: -51.352 tors. eta vs tors. theta energy: -73.525 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1062.619734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.619734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.619734 (E_RNA) where: Base-Base interactions energy: -615.032 where: short stacking energy: -257.344 Base-Backbone interact. energy: 2.724 local terms energy: -288.312089 where: bonds (distance) C4'-P energy: -58.484 bonds (distance) P-C4' energy: -57.521 flat angles C4'-P-C4' energy: -60.728 flat angles P-C4'-P energy: -43.320 tors. eta vs tors. theta energy: -68.259 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1014.148265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.148265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.948265 (E_RNA) where: Base-Base interactions energy: -617.780 where: short stacking energy: -240.035 Base-Backbone interact. energy: -0.089 local terms energy: -245.079220 where: bonds (distance) C4'-P energy: -55.469 bonds (distance) P-C4' energy: -58.716 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -939.779558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.779558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.579558 (E_RNA) where: Base-Base interactions energy: -526.274 where: short stacking energy: -206.495 Base-Backbone interact. energy: 2.241 local terms energy: -246.546882 where: bonds (distance) C4'-P energy: -57.983 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1408.417207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.417207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.217207 (E_RNA) where: Base-Base interactions energy: -848.515 where: short stacking energy: -340.396 Base-Backbone interact. energy: 1.016 local terms energy: -382.717819 where: bonds (distance) C4'-P energy: -68.826 bonds (distance) P-C4' energy: -76.750 flat angles C4'-P-C4' energy: -75.547 flat angles P-C4'-P energy: -50.977 tors. eta vs tors. theta energy: -110.618 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1371.981318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.981318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.781318 (E_RNA) where: Base-Base interactions energy: -829.935 where: short stacking energy: -336.091 Base-Backbone interact. energy: 2.348 local terms energy: -366.193693 where: bonds (distance) C4'-P energy: -65.127 bonds (distance) P-C4' energy: -77.433 flat angles C4'-P-C4' energy: -80.687 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -101.687 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1313.239563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.239563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.439563 (E_RNA) where: Base-Base interactions energy: -814.969 where: short stacking energy: -329.110 Base-Backbone interact. energy: -0.086 local terms energy: -325.385217 where: bonds (distance) C4'-P energy: -64.588 bonds (distance) P-C4' energy: -63.723 flat angles C4'-P-C4' energy: -68.159 flat angles P-C4'-P energy: -44.109 tors. eta vs tors. theta energy: -84.805 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1260.378587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.378587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.578587 (E_RNA) where: Base-Base interactions energy: -785.311 where: short stacking energy: -293.130 Base-Backbone interact. energy: -0.968 local terms energy: -337.299575 where: bonds (distance) C4'-P energy: -74.270 bonds (distance) P-C4' energy: -60.064 flat angles C4'-P-C4' energy: -73.959 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -87.159 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1204.171463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.171463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.971463 (E_RNA) where: Base-Base interactions energy: -718.297 where: short stacking energy: -293.805 Base-Backbone interact. energy: -0.920 local terms energy: -306.754930 where: bonds (distance) C4'-P energy: -57.601 bonds (distance) P-C4' energy: -60.993 flat angles C4'-P-C4' energy: -62.292 flat angles P-C4'-P energy: -44.693 tors. eta vs tors. theta energy: -81.176 Dist. restrs. and SS energy: -178.200 (S_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: 326 Temperature: 1.150000 Total energy: -1132.168621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.168621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.568621 (E_RNA) where: Base-Base interactions energy: -652.399 where: short stacking energy: -269.215 Base-Backbone interact. energy: -0.712 local terms energy: -304.457412 where: bonds (distance) C4'-P energy: -59.347 bonds (distance) P-C4' energy: -58.259 flat angles C4'-P-C4' energy: -70.107 flat angles P-C4'-P energy: -44.226 tors. eta vs tors. theta energy: -72.518 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1057.157545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.157545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.557545 (E_RNA) where: Base-Base interactions energy: -612.678 where: short stacking energy: -259.864 Base-Backbone interact. energy: -1.162 local terms energy: -268.718184 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -55.216 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -39.384 tors. eta vs tors. theta energy: -70.774 Dist. restrs. and SS energy: -174.600 (S_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: 326 Temperature: 1.250000 Total energy: -1056.168423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.168423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.568423 (E_RNA) where: Base-Base interactions energy: -591.917 where: short stacking energy: -252.652 Base-Backbone interact. energy: -0.531 local terms energy: -289.119916 where: bonds (distance) C4'-P energy: -64.399 bonds (distance) P-C4' energy: -56.957 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -48.809 tors. eta vs tors. theta energy: -62.135 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1013.809236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.809236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.609236 (E_RNA) where: Base-Base interactions energy: -598.699 where: short stacking energy: -235.313 Base-Backbone interact. energy: -1.165 local terms energy: -271.745486 where: bonds (distance) C4'-P energy: -56.325 bonds (distance) P-C4' energy: -57.219 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -41.181 tors. eta vs tors. theta energy: -63.724 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -933.302023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.302023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.902023 (E_RNA) where: Base-Base interactions energy: -519.699 where: short stacking energy: -219.359 Base-Backbone interact. energy: -0.718 local terms energy: -236.485561 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -64.639 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -40.152 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1414.928210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.928210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.928210 (E_RNA) where: Base-Base interactions energy: -861.493 where: short stacking energy: -334.251 Base-Backbone interact. energy: -0.864 local terms energy: -372.570809 where: bonds (distance) C4'-P energy: -60.100 bonds (distance) P-C4' energy: -68.156 flat angles C4'-P-C4' energy: -82.833 flat angles P-C4'-P energy: -54.399 tors. eta vs tors. theta energy: -107.083 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1374.984029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.984029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.584029 (E_RNA) where: Base-Base interactions energy: -849.368 where: short stacking energy: -348.441 Base-Backbone interact. energy: 3.646 local terms energy: -352.861883 where: bonds (distance) C4'-P energy: -59.086 bonds (distance) P-C4' energy: -72.030 flat angles C4'-P-C4' energy: -81.632 flat angles P-C4'-P energy: -47.580 tors. eta vs tors. theta energy: -92.533 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1315.381894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.381894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.181894 (E_RNA) where: Base-Base interactions energy: -807.085 where: short stacking energy: -318.141 Base-Backbone interact. energy: 0.696 local terms energy: -330.793004 where: bonds (distance) C4'-P energy: -63.278 bonds (distance) P-C4' energy: -60.681 flat angles C4'-P-C4' energy: -76.409 flat angles P-C4'-P energy: -50.116 tors. eta vs tors. theta energy: -80.309 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1243.255014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.255014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.055014 (E_RNA) where: Base-Base interactions energy: -761.582 where: short stacking energy: -296.507 Base-Backbone interact. energy: 0.165 local terms energy: -339.638194 where: bonds (distance) C4'-P energy: -56.702 bonds (distance) P-C4' energy: -65.933 flat angles C4'-P-C4' energy: -74.183 flat angles P-C4'-P energy: -55.291 tors. eta vs tors. theta energy: -87.529 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1207.393142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.393142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.793142 (E_RNA) where: Base-Base interactions energy: -711.775 where: short stacking energy: -304.320 Base-Backbone interact. energy: -0.097 local terms energy: -320.920263 where: bonds (distance) C4'-P energy: -68.030 bonds (distance) P-C4' energy: -64.557 flat angles C4'-P-C4' energy: -60.736 flat angles P-C4'-P energy: -47.419 tors. eta vs tors. theta energy: -80.177 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1143.084018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.084018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.884018 (E_RNA) where: Base-Base interactions energy: -676.120 where: short stacking energy: -285.123 Base-Backbone interact. energy: -0.463 local terms energy: -288.300858 where: bonds (distance) C4'-P energy: -67.315 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -61.811 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -76.926 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1079.087401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.087401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.287401 (E_RNA) where: Base-Base interactions energy: -608.766 where: short stacking energy: -259.468 Base-Backbone interact. energy: 0.096 local terms energy: -297.617047 where: bonds (distance) C4'-P energy: -58.611 bonds (distance) P-C4' energy: -56.745 flat angles C4'-P-C4' energy: -61.018 flat angles P-C4'-P energy: -41.499 tors. eta vs tors. theta energy: -79.744 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1058.498356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.498356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.898356 (E_RNA) where: Base-Base interactions energy: -621.456 where: short stacking energy: -240.895 Base-Backbone interact. energy: -0.583 local terms energy: -288.858875 where: bonds (distance) C4'-P energy: -61.824 bonds (distance) P-C4' energy: -66.559 flat angles C4'-P-C4' energy: -60.512 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -59.814 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -993.543046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.543046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.343046 (E_RNA) where: Base-Base interactions energy: -561.563 where: short stacking energy: -251.761 Base-Backbone interact. energy: 0.069 local terms energy: -262.849637 where: bonds (distance) C4'-P energy: -50.307 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -64.855 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -62.762 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -931.691734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.691734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.891734 (E_RNA) where: Base-Base interactions energy: -512.640 where: short stacking energy: -198.155 Base-Backbone interact. energy: -1.235 local terms energy: -245.016228 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -63.710 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -44.912 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: -172.800 (S_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: 328 Temperature: 0.900000 Total energy: -1423.793704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.793704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.593704 (E_RNA) where: Base-Base interactions energy: -875.003 where: short stacking energy: -352.771 Base-Backbone interact. energy: -0.888 local terms energy: -369.703136 where: bonds (distance) C4'-P energy: -62.535 bonds (distance) P-C4' energy: -77.361 flat angles C4'-P-C4' energy: -76.798 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -108.787 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1372.512781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.512781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.312781 (E_RNA) where: Base-Base interactions energy: -825.998 where: short stacking energy: -335.890 Base-Backbone interact. energy: 0.206 local terms energy: -368.521348 where: bonds (distance) C4'-P energy: -76.042 bonds (distance) P-C4' energy: -65.786 flat angles C4'-P-C4' energy: -82.395 flat angles P-C4'-P energy: -50.826 tors. eta vs tors. theta energy: -93.473 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1301.879700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.879700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.479700 (E_RNA) where: Base-Base interactions energy: -772.656 where: short stacking energy: -313.201 Base-Backbone interact. energy: -2.512 local terms energy: -350.311846 where: bonds (distance) C4'-P energy: -62.140 bonds (distance) P-C4' energy: -71.659 flat angles C4'-P-C4' energy: -76.902 flat angles P-C4'-P energy: -54.467 tors. eta vs tors. theta energy: -85.144 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1244.204263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.204263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.204263 (E_RNA) where: Base-Base interactions energy: -774.103 where: short stacking energy: -321.228 Base-Backbone interact. energy: 1.997 local terms energy: -328.098135 where: bonds (distance) C4'-P energy: -57.080 bonds (distance) P-C4' energy: -63.848 flat angles C4'-P-C4' energy: -72.558 flat angles P-C4'-P energy: -47.171 tors. eta vs tors. theta energy: -87.441 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1176.703983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.703983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.903983 (E_RNA) where: Base-Base interactions energy: -682.442 where: short stacking energy: -295.893 Base-Backbone interact. energy: -2.273 local terms energy: -319.188480 where: bonds (distance) C4'-P energy: -62.322 bonds (distance) P-C4' energy: -63.023 flat angles C4'-P-C4' energy: -72.589 flat angles P-C4'-P energy: -46.300 tors. eta vs tors. theta energy: -74.954 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1181.494711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.494711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.894711 (E_RNA) where: Base-Base interactions energy: -703.675 where: short stacking energy: -285.341 Base-Backbone interact. energy: -1.238 local terms energy: -301.982196 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -65.467 flat angles C4'-P-C4' energy: -66.696 flat angles P-C4'-P energy: -45.872 tors. eta vs tors. theta energy: -81.125 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1105.155951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.155951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.755951 (E_RNA) where: Base-Base interactions energy: -616.219 where: short stacking energy: -254.004 Base-Backbone interact. energy: -0.761 local terms energy: -311.775500 where: bonds (distance) C4'-P energy: -52.296 bonds (distance) P-C4' energy: -66.281 flat angles C4'-P-C4' energy: -70.315 flat angles P-C4'-P energy: -45.656 tors. eta vs tors. theta energy: -77.227 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1051.937724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.937724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.537724 (E_RNA) where: Base-Base interactions energy: -633.376 where: short stacking energy: -257.293 Base-Backbone interact. energy: 1.686 local terms energy: -270.846898 where: bonds (distance) C4'-P energy: -57.833 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -69.337 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -60.903 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -989.947692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.947692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.147692 (E_RNA) where: Base-Base interactions energy: -560.769 where: short stacking energy: -209.177 Base-Backbone interact. energy: -1.236 local terms energy: -255.142371 where: bonds (distance) C4'-P energy: -58.941 bonds (distance) P-C4' energy: -59.397 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -942.433984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.433984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.433984 (E_RNA) where: Base-Base interactions energy: -519.393 where: short stacking energy: -227.371 Base-Backbone interact. energy: -0.019 local terms energy: -252.022800 where: bonds (distance) C4'-P energy: -53.637 bonds (distance) P-C4' energy: -52.381 flat angles C4'-P-C4' energy: -67.543 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1415.839294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.839294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.439294 (E_RNA) where: Base-Base interactions energy: -873.779 where: short stacking energy: -346.886 Base-Backbone interact. energy: -1.137 local terms energy: -364.523485 where: bonds (distance) C4'-P energy: -67.358 bonds (distance) P-C4' energy: -68.944 flat angles C4'-P-C4' energy: -77.638 flat angles P-C4'-P energy: -48.580 tors. eta vs tors. theta energy: -102.003 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1343.075876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.075876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.675876 (E_RNA) where: Base-Base interactions energy: -805.402 where: short stacking energy: -332.709 Base-Backbone interact. energy: -0.693 local terms energy: -360.580286 where: bonds (distance) C4'-P energy: -71.257 bonds (distance) P-C4' energy: -71.022 flat angles C4'-P-C4' energy: -76.718 flat angles P-C4'-P energy: -52.162 tors. eta vs tors. theta energy: -89.422 Dist. restrs. and SS energy: -176.400 (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: 329 Temperature: 1.000000 Total energy: -1346.428478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.428478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.628478 (E_RNA) where: Base-Base interactions energy: -834.700 where: short stacking energy: -338.993 Base-Backbone interact. energy: -0.297 local terms energy: -338.631264 where: bonds (distance) C4'-P energy: -67.409 bonds (distance) P-C4' energy: -60.493 flat angles C4'-P-C4' energy: -72.119 flat angles P-C4'-P energy: -43.769 tors. eta vs tors. theta energy: -94.841 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1272.987606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.987606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.787606 (E_RNA) where: Base-Base interactions energy: -793.662 where: short stacking energy: -317.628 Base-Backbone interact. energy: 2.033 local terms energy: -339.158303 where: bonds (distance) C4'-P energy: -61.138 bonds (distance) P-C4' energy: -62.387 flat angles C4'-P-C4' energy: -67.820 flat angles P-C4'-P energy: -48.074 tors. eta vs tors. theta energy: -99.740 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1185.163735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.163735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.963735 (E_RNA) where: Base-Base interactions energy: -698.530 where: short stacking energy: -291.146 Base-Backbone interact. energy: 0.390 local terms energy: -308.823610 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -61.897 flat angles C4'-P-C4' energy: -74.922 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -81.792 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1187.592875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.592875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.992875 (E_RNA) where: Base-Base interactions energy: -685.075 where: short stacking energy: -283.685 Base-Backbone interact. energy: 0.647 local terms energy: -328.564142 where: bonds (distance) C4'-P energy: -60.286 bonds (distance) P-C4' energy: -66.316 flat angles C4'-P-C4' energy: -66.112 flat angles P-C4'-P energy: -56.991 tors. eta vs tors. theta energy: -78.859 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1097.057085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.057085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.057085 (E_RNA) where: Base-Base interactions energy: -615.269 where: short stacking energy: -250.527 Base-Backbone interact. energy: -2.475 local terms energy: -299.312973 where: bonds (distance) C4'-P energy: -61.416 bonds (distance) P-C4' energy: -61.733 flat angles C4'-P-C4' energy: -65.445 flat angles P-C4'-P energy: -43.918 tors. eta vs tors. theta energy: -66.801 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1055.573453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.573453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.173453 (E_RNA) where: Base-Base interactions energy: -637.310 where: short stacking energy: -254.321 Base-Backbone interact. energy: -0.752 local terms energy: -268.111636 where: bonds (distance) C4'-P energy: -55.691 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -61.569 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -62.907 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -994.483631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.483631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.283631 (E_RNA) where: Base-Base interactions energy: -553.628 where: short stacking energy: -240.892 Base-Backbone interact. energy: -1.246 local terms energy: -261.409066 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -64.994 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -58.859 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -910.863305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.863305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.463305 (E_RNA) where: Base-Base interactions energy: -517.460 where: short stacking energy: -193.942 Base-Backbone interact. energy: -1.692 local terms energy: -215.310900 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1396.098773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.098773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.698773 (E_RNA) where: Base-Base interactions energy: -848.982 where: short stacking energy: -316.356 Base-Backbone interact. energy: -2.186 local terms energy: -368.531451 where: bonds (distance) C4'-P energy: -76.764 bonds (distance) P-C4' energy: -68.595 flat angles C4'-P-C4' energy: -68.436 flat angles P-C4'-P energy: -57.287 tors. eta vs tors. theta energy: -97.449 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1346.460876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.460876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.460876 (E_RNA) where: Base-Base interactions energy: -815.508 where: short stacking energy: -339.019 Base-Backbone interact. energy: 1.310 local terms energy: -352.262402 where: bonds (distance) C4'-P energy: -58.573 bonds (distance) P-C4' energy: -72.279 flat angles C4'-P-C4' energy: -78.193 flat angles P-C4'-P energy: -50.121 tors. eta vs tors. theta energy: -93.097 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1349.240594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.240594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.240594 (E_RNA) where: Base-Base interactions energy: -810.580 where: short stacking energy: -333.413 Base-Backbone interact. energy: -2.013 local terms energy: -356.647116 where: bonds (distance) C4'-P energy: -76.305 bonds (distance) P-C4' energy: -62.261 flat angles C4'-P-C4' energy: -74.996 flat angles P-C4'-P energy: -49.656 tors. eta vs tors. theta energy: -93.429 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1267.772597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.772597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.372597 (E_RNA) where: Base-Base interactions energy: -773.305 where: short stacking energy: -299.919 Base-Backbone interact. energy: -1.516 local terms energy: -352.552057 where: bonds (distance) C4'-P energy: -73.767 bonds (distance) P-C4' energy: -62.243 flat angles C4'-P-C4' energy: -80.830 flat angles P-C4'-P energy: -52.039 tors. eta vs tors. theta energy: -83.673 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1213.670564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.670564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.270564 (E_RNA) where: Base-Base interactions energy: -705.139 where: short stacking energy: -299.251 Base-Backbone interact. energy: -0.638 local terms energy: -331.493626 where: bonds (distance) C4'-P energy: -72.189 bonds (distance) P-C4' energy: -57.231 flat angles C4'-P-C4' energy: -73.035 flat angles P-C4'-P energy: -48.433 tors. eta vs tors. theta energy: -80.605 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1146.686196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.686196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.286196 (E_RNA) where: Base-Base interactions energy: -663.523 where: short stacking energy: -266.407 Base-Backbone interact. energy: -1.050 local terms energy: -305.712884 where: bonds (distance) C4'-P energy: -67.921 bonds (distance) P-C4' energy: -54.565 flat angles C4'-P-C4' energy: -62.957 flat angles P-C4'-P energy: -45.222 tors. eta vs tors. theta energy: -75.048 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1099.888637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.888637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.688637 (E_RNA) where: Base-Base interactions energy: -654.788 where: short stacking energy: -266.448 Base-Backbone interact. energy: -4.023 local terms energy: -271.877039 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -54.320 flat angles C4'-P-C4' energy: -65.856 flat angles P-C4'-P energy: -41.190 tors. eta vs tors. theta energy: -59.890 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1053.486618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.486618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.886618 (E_RNA) where: Base-Base interactions energy: -645.780 where: short stacking energy: -265.443 Base-Backbone interact. energy: 1.963 local terms energy: -262.068951 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -73.290 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1003.940124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.940124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.740124 (E_RNA) where: Base-Base interactions energy: -562.977 where: short stacking energy: -233.708 Base-Backbone interact. energy: 1.955 local terms energy: -264.718268 where: bonds (distance) C4'-P energy: -55.348 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -61.483 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -58.558 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -943.674631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.674631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.474631 (E_RNA) where: Base-Base interactions energy: -521.149 where: short stacking energy: -211.443 Base-Backbone interact. energy: 1.560 local terms energy: -245.885559 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -63.803 flat angles C4'-P-C4' energy: -57.808 flat angles P-C4'-P energy: -40.479 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1408.597008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.597008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.397008 (E_RNA) where: Base-Base interactions energy: -879.748 where: short stacking energy: -337.231 Base-Backbone interact. energy: -3.093 local terms energy: -347.555519 where: bonds (distance) C4'-P energy: -68.759 bonds (distance) P-C4' energy: -56.700 flat angles C4'-P-C4' energy: -75.439 flat angles P-C4'-P energy: -46.466 tors. eta vs tors. theta energy: -100.191 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1388.320727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.320727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.920727 (E_RNA) where: Base-Base interactions energy: -850.236 where: short stacking energy: -349.038 Base-Backbone interact. energy: 0.272 local terms energy: -361.957054 where: bonds (distance) C4'-P energy: -62.513 bonds (distance) P-C4' energy: -63.755 flat angles C4'-P-C4' energy: -81.413 flat angles P-C4'-P energy: -54.405 tors. eta vs tors. theta energy: -99.871 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1301.023531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.023531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.823531 (E_RNA) where: Base-Base interactions energy: -773.328 where: short stacking energy: -316.493 Base-Backbone interact. energy: -3.665 local terms energy: -345.830563 where: bonds (distance) C4'-P energy: -69.467 bonds (distance) P-C4' energy: -66.236 flat angles C4'-P-C4' energy: -68.705 flat angles P-C4'-P energy: -58.767 tors. eta vs tors. theta energy: -82.656 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1272.325621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.325621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.525621 (E_RNA) where: Base-Base interactions energy: -755.175 where: short stacking energy: -317.842 Base-Backbone interact. energy: -1.074 local terms energy: -343.276213 where: bonds (distance) C4'-P energy: -63.404 bonds (distance) P-C4' energy: -68.981 flat angles C4'-P-C4' energy: -71.005 flat angles P-C4'-P energy: -54.426 tors. eta vs tors. theta energy: -85.461 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1221.056024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.056024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.056024 (E_RNA) where: Base-Base interactions energy: -750.942 where: short stacking energy: -296.922 Base-Backbone interact. energy: 0.636 local terms energy: -326.750258 where: bonds (distance) C4'-P energy: -57.696 bonds (distance) P-C4' energy: -69.274 flat angles C4'-P-C4' energy: -61.495 flat angles P-C4'-P energy: -51.361 tors. eta vs tors. theta energy: -86.923 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1102.773438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.773438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.773438 (E_RNA) where: Base-Base interactions energy: -623.637 where: short stacking energy: -276.463 Base-Backbone interact. energy: -0.347 local terms energy: -298.790349 where: bonds (distance) C4'-P energy: -57.788 bonds (distance) P-C4' energy: -70.358 flat angles C4'-P-C4' energy: -69.461 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -72.994 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1120.606654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.606654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.206654 (E_RNA) where: Base-Base interactions energy: -650.097 where: short stacking energy: -266.969 Base-Backbone interact. energy: -1.673 local terms energy: -301.436429 where: bonds (distance) C4'-P energy: -61.880 bonds (distance) P-C4' energy: -61.608 flat angles C4'-P-C4' energy: -63.364 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -72.324 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1064.343881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.343881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.743881 (E_RNA) where: Base-Base interactions energy: -657.194 where: short stacking energy: -246.117 Base-Backbone interact. energy: 1.331 local terms energy: -260.881722 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -59.234 flat angles C4'-P-C4' energy: -58.657 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -61.409 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1002.623070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.623070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.423070 (E_RNA) where: Base-Base interactions energy: -555.941 where: short stacking energy: -236.927 Base-Backbone interact. energy: 1.488 local terms energy: -269.970380 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -60.049 flat angles C4'-P-C4' energy: -61.952 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -68.790 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -904.656197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.656197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.056197 (E_RNA) where: Base-Base interactions energy: -513.808 where: short stacking energy: -185.682 Base-Backbone interact. energy: -0.656 local terms energy: -224.591922 where: bonds (distance) C4'-P energy: -55.381 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -57.819 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1416.268413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.268413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.468413 (E_RNA) where: Base-Base interactions energy: -886.552 where: short stacking energy: -332.577 Base-Backbone interact. energy: -0.727 local terms energy: -356.189585 where: bonds (distance) C4'-P energy: -62.042 bonds (distance) P-C4' energy: -76.541 flat angles C4'-P-C4' energy: -70.678 flat angles P-C4'-P energy: -49.419 tors. eta vs tors. theta energy: -97.509 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -1387.843397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.843397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.843397 (E_RNA) where: Base-Base interactions energy: -853.444 where: short stacking energy: -346.476 Base-Backbone interact. energy: -1.535 local terms energy: -352.864954 where: bonds (distance) C4'-P energy: -57.371 bonds (distance) P-C4' energy: -64.455 flat angles C4'-P-C4' energy: -78.685 flat angles P-C4'-P energy: -55.314 tors. eta vs tors. theta energy: -97.040 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1317.505892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.505892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.505892 (E_RNA) where: Base-Base interactions energy: -802.911 where: short stacking energy: -309.743 Base-Backbone interact. energy: 0.725 local terms energy: -335.319554 where: bonds (distance) C4'-P energy: -64.629 bonds (distance) P-C4' energy: -60.506 flat angles C4'-P-C4' energy: -69.031 flat angles P-C4'-P energy: -50.857 tors. eta vs tors. theta energy: -90.297 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1237.396532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.396532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.796532 (E_RNA) where: Base-Base interactions energy: -728.412 where: short stacking energy: -319.339 Base-Backbone interact. energy: -0.974 local terms energy: -333.410400 where: bonds (distance) C4'-P energy: -58.121 bonds (distance) P-C4' energy: -73.809 flat angles C4'-P-C4' energy: -67.347 flat angles P-C4'-P energy: -44.545 tors. eta vs tors. theta energy: -89.589 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1200.958022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.958022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.558022 (E_RNA) where: Base-Base interactions energy: -745.901 where: short stacking energy: -284.624 Base-Backbone interact. energy: -1.208 local terms energy: -313.449259 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -73.359 flat angles P-C4'-P energy: -56.348 tors. eta vs tors. theta energy: -80.503 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1115.402947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.402947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.202947 (E_RNA) where: Base-Base interactions energy: -622.242 where: short stacking energy: -262.336 Base-Backbone interact. energy: -1.084 local terms energy: -313.877151 where: bonds (distance) C4'-P energy: -61.417 bonds (distance) P-C4' energy: -63.141 flat angles C4'-P-C4' energy: -66.360 flat angles P-C4'-P energy: -42.474 tors. eta vs tors. theta energy: -80.486 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1074.027055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.027055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.027055 (E_RNA) where: Base-Base interactions energy: -657.719 where: short stacking energy: -241.086 Base-Backbone interact. energy: 0.384 local terms energy: -272.692631 where: bonds (distance) C4'-P energy: -63.055 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -64.578 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -61.145 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1079.356466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.356466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.956466 (E_RNA) where: Base-Base interactions energy: -641.077 where: short stacking energy: -264.746 Base-Backbone interact. energy: -0.821 local terms energy: -261.057494 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -56.368 flat angles C4'-P-C4' energy: -66.484 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -60.117 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -928.542931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.542931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.542931 (E_RNA) where: Base-Base interactions energy: -504.255 where: short stacking energy: -209.706 Base-Backbone interact. energy: -0.578 local terms energy: -252.710456 where: bonds (distance) C4'-P energy: -58.004 bonds (distance) P-C4' energy: -57.441 flat angles C4'-P-C4' energy: -57.584 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -53.300 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -958.747248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.747248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.947248 (E_RNA) where: Base-Base interactions energy: -535.224 where: short stacking energy: -226.519 Base-Backbone interact. energy: 0.358 local terms energy: -251.081643 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -56.374 flat angles C4'-P-C4' energy: -58.808 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -53.902 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1406.206246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.206246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.206246 (E_RNA) where: Base-Base interactions energy: -852.400 where: short stacking energy: -333.546 Base-Backbone interact. energy: -1.845 local terms energy: -371.961516 where: bonds (distance) C4'-P energy: -62.390 bonds (distance) P-C4' energy: -71.339 flat angles C4'-P-C4' energy: -81.490 flat angles P-C4'-P energy: -58.760 tors. eta vs tors. theta energy: -97.983 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1369.950847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.950847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.550847 (E_RNA) where: Base-Base interactions energy: -846.393 where: short stacking energy: -340.758 Base-Backbone interact. energy: -1.655 local terms energy: -345.502572 where: bonds (distance) C4'-P energy: -61.063 bonds (distance) P-C4' energy: -63.726 flat angles C4'-P-C4' energy: -70.091 flat angles P-C4'-P energy: -53.845 tors. eta vs tors. theta energy: -96.777 Dist. restrs. and SS energy: -176.400 (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: 333 Temperature: 1.000000 Total energy: -1345.503942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.503942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.303942 (E_RNA) where: Base-Base interactions energy: -825.325 where: short stacking energy: -345.385 Base-Backbone interact. energy: 3.317 local terms energy: -345.295753 where: bonds (distance) C4'-P energy: -62.957 bonds (distance) P-C4' energy: -60.145 flat angles C4'-P-C4' energy: -76.023 flat angles P-C4'-P energy: -52.252 tors. eta vs tors. theta energy: -93.919 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1228.232454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.232454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.632454 (E_RNA) where: Base-Base interactions energy: -755.997 where: short stacking energy: -305.319 Base-Backbone interact. energy: 1.406 local terms energy: -335.041522 where: bonds (distance) C4'-P energy: -64.501 bonds (distance) P-C4' energy: -63.820 flat angles C4'-P-C4' energy: -73.191 flat angles P-C4'-P energy: -48.395 tors. eta vs tors. theta energy: -85.134 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1226.435910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.435910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.435910 (E_RNA) where: Base-Base interactions energy: -735.567 where: short stacking energy: -312.293 Base-Backbone interact. energy: -0.746 local terms energy: -310.122006 where: bonds (distance) C4'-P energy: -59.525 bonds (distance) P-C4' energy: -53.409 flat angles C4'-P-C4' energy: -63.714 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -96.624 Dist. restrs. and SS energy: -180.000 (S_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: 333 Temperature: 1.150000 Total energy: -1109.679143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.679143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.679143 (E_RNA) where: Base-Base interactions energy: -645.929 where: short stacking energy: -281.344 Base-Backbone interact. energy: -0.987 local terms energy: -291.763499 where: bonds (distance) C4'-P energy: -53.733 bonds (distance) P-C4' energy: -61.629 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -42.485 tors. eta vs tors. theta energy: -79.587 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1114.102619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.102619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.502619 (E_RNA) where: Base-Base interactions energy: -675.575 where: short stacking energy: -283.450 Base-Backbone interact. energy: -0.356 local terms energy: -290.571682 where: bonds (distance) C4'-P energy: -60.693 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -67.778 flat angles P-C4'-P energy: -43.043 tors. eta vs tors. theta energy: -69.045 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1060.258590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.258590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.058590 (E_RNA) where: Base-Base interactions energy: -614.661 where: short stacking energy: -250.171 Base-Backbone interact. energy: -1.214 local terms energy: -266.182984 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -63.913 flat angles C4'-P-C4' energy: -60.196 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -60.062 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -974.890734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.890734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.690734 (E_RNA) where: Base-Base interactions energy: -527.919 where: short stacking energy: -238.044 Base-Backbone interact. energy: -2.735 local terms energy: -275.036481 where: bonds (distance) C4'-P energy: -52.174 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -68.937 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -63.223 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -957.096593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.096593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.096593 (E_RNA) where: Base-Base interactions energy: -533.524 where: short stacking energy: -230.090 Base-Backbone interact. energy: -1.016 local terms energy: -242.557050 where: bonds (distance) C4'-P energy: -57.009 bonds (distance) P-C4' energy: -62.712 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1425.558318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.558318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.958318 (E_RNA) where: Base-Base interactions energy: -871.518 where: short stacking energy: -344.229 Base-Backbone interact. energy: -0.397 local terms energy: -379.043528 where: bonds (distance) C4'-P energy: -71.268 bonds (distance) P-C4' energy: -74.478 flat angles C4'-P-C4' energy: -79.506 flat angles P-C4'-P energy: -47.344 tors. eta vs tors. theta energy: -106.448 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1373.231214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.231214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.031214 (E_RNA) where: Base-Base interactions energy: -841.189 where: short stacking energy: -330.724 Base-Backbone interact. energy: -1.845 local terms energy: -351.996746 where: bonds (distance) C4'-P energy: -66.375 bonds (distance) P-C4' energy: -61.431 flat angles C4'-P-C4' energy: -73.747 flat angles P-C4'-P energy: -61.103 tors. eta vs tors. theta energy: -89.341 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1318.465270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.465270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.865270 (E_RNA) where: Base-Base interactions energy: -792.735 where: short stacking energy: -303.850 Base-Backbone interact. energy: -0.899 local terms energy: -350.230959 where: bonds (distance) C4'-P energy: -63.069 bonds (distance) P-C4' energy: -67.503 flat angles C4'-P-C4' energy: -79.277 flat angles P-C4'-P energy: -51.208 tors. eta vs tors. theta energy: -89.173 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1214.723427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.723427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.923427 (E_RNA) where: Base-Base interactions energy: -755.211 where: short stacking energy: -316.463 Base-Backbone interact. energy: -1.661 local terms energy: -321.050907 where: bonds (distance) C4'-P energy: -73.362 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -70.147 flat angles P-C4'-P energy: -47.744 tors. eta vs tors. theta energy: -92.126 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1236.097652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.097652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.897652 (E_RNA) where: Base-Base interactions energy: -727.901 where: short stacking energy: -288.418 Base-Backbone interact. energy: -3.425 local terms energy: -326.570972 where: bonds (distance) C4'-P energy: -70.217 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -73.523 flat angles P-C4'-P energy: -41.462 tors. eta vs tors. theta energy: -88.718 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1129.952930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.952930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.352930 (E_RNA) where: Base-Base interactions energy: -618.558 where: short stacking energy: -264.039 Base-Backbone interact. energy: -0.125 local terms energy: -336.669626 where: bonds (distance) C4'-P energy: -60.131 bonds (distance) P-C4' energy: -73.068 flat angles C4'-P-C4' energy: -69.785 flat angles P-C4'-P energy: -55.167 tors. eta vs tors. theta energy: -78.519 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1082.409311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.409311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.009311 (E_RNA) where: Base-Base interactions energy: -616.807 where: short stacking energy: -257.902 Base-Backbone interact. energy: -1.556 local terms energy: -287.646844 where: bonds (distance) C4'-P energy: -61.121 bonds (distance) P-C4' energy: -53.599 flat angles C4'-P-C4' energy: -74.153 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -64.949 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1043.418832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.418832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.218832 (E_RNA) where: Base-Base interactions energy: -625.234 where: short stacking energy: -237.239 Base-Backbone interact. energy: 1.275 local terms energy: -268.260001 where: bonds (distance) C4'-P energy: -57.918 bonds (distance) P-C4' energy: -56.131 flat angles C4'-P-C4' energy: -59.944 flat angles P-C4'-P energy: -40.055 tors. eta vs tors. theta energy: -54.212 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -995.158572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.158572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.358572 (E_RNA) where: Base-Base interactions energy: -554.293 where: short stacking energy: -231.671 Base-Backbone interact. energy: 1.049 local terms energy: -269.114413 where: bonds (distance) C4'-P energy: -67.599 bonds (distance) P-C4' energy: -60.244 flat angles C4'-P-C4' energy: -52.557 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -58.659 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -971.630687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.630687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.030687 (E_RNA) where: Base-Base interactions energy: -561.479 where: short stacking energy: -250.293 Base-Backbone interact. energy: 1.502 local terms energy: -237.053721 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -58.742 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -63.269 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1417.956872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.956872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.756872 (E_RNA) where: Base-Base interactions energy: -867.187 where: short stacking energy: -345.997 Base-Backbone interact. energy: -1.109 local terms energy: -371.460579 where: bonds (distance) C4'-P energy: -69.184 bonds (distance) P-C4' energy: -70.001 flat angles C4'-P-C4' energy: -79.583 flat angles P-C4'-P energy: -44.388 tors. eta vs tors. theta energy: -108.304 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1381.193300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.193300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.993300 (E_RNA) where: Base-Base interactions energy: -844.826 where: short stacking energy: -346.461 Base-Backbone interact. energy: -1.252 local terms energy: -356.915407 where: bonds (distance) C4'-P energy: -60.662 bonds (distance) P-C4' energy: -76.632 flat angles C4'-P-C4' energy: -70.816 flat angles P-C4'-P energy: -55.113 tors. eta vs tors. theta energy: -93.693 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1347.312541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.312541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.312541 (E_RNA) where: Base-Base interactions energy: -817.765 where: short stacking energy: -329.418 Base-Backbone interact. energy: 1.673 local terms energy: -351.220187 where: bonds (distance) C4'-P energy: -77.287 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -77.642 flat angles P-C4'-P energy: -48.475 tors. eta vs tors. theta energy: -91.968 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1253.746940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.746940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.346940 (E_RNA) where: Base-Base interactions energy: -728.291 where: short stacking energy: -300.599 Base-Backbone interact. energy: -1.697 local terms energy: -347.358275 where: bonds (distance) C4'-P energy: -60.203 bonds (distance) P-C4' energy: -65.471 flat angles C4'-P-C4' energy: -74.278 flat angles P-C4'-P energy: -49.388 tors. eta vs tors. theta energy: -98.018 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1194.335576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.335576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.935576 (E_RNA) where: Base-Base interactions energy: -730.943 where: short stacking energy: -299.870 Base-Backbone interact. energy: 0.625 local terms energy: -323.618404 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -68.831 flat angles C4'-P-C4' energy: -70.846 flat angles P-C4'-P energy: -41.308 tors. eta vs tors. theta energy: -92.227 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1120.594298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.594298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.194298 (E_RNA) where: Base-Base interactions energy: -635.279 where: short stacking energy: -270.629 Base-Backbone interact. energy: -2.290 local terms energy: -306.624998 where: bonds (distance) C4'-P energy: -56.802 bonds (distance) P-C4' energy: -52.788 flat angles C4'-P-C4' energy: -65.009 flat angles P-C4'-P energy: -55.963 tors. eta vs tors. theta energy: -76.063 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1094.210645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.210645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.810645 (E_RNA) where: Base-Base interactions energy: -646.745 where: short stacking energy: -251.564 Base-Backbone interact. energy: -1.749 local terms energy: -269.316318 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -47.533 tors. eta vs tors. theta energy: -68.325 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -995.478808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.478808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.678808 (E_RNA) where: Base-Base interactions energy: -546.434 where: short stacking energy: -211.967 Base-Backbone interact. energy: 3.333 local terms energy: -288.577120 where: bonds (distance) C4'-P energy: -68.978 bonds (distance) P-C4' energy: -60.390 flat angles C4'-P-C4' energy: -64.709 flat angles P-C4'-P energy: -43.576 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1060.487454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.487454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.487454 (E_RNA) where: Base-Base interactions energy: -631.487 where: short stacking energy: -246.442 Base-Backbone interact. energy: 5.081 local terms energy: -281.082090 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -65.511 flat angles C4'-P-C4' energy: -62.965 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -64.147 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -940.688884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.688884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.688884 (E_RNA) where: Base-Base interactions energy: -532.271 where: short stacking energy: -223.372 Base-Backbone interact. energy: -0.465 local terms energy: -236.953467 where: bonds (distance) C4'-P energy: -57.212 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -65.422 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1425.423681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.423681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.223681 (E_RNA) where: Base-Base interactions energy: -871.101 where: short stacking energy: -333.558 Base-Backbone interact. energy: -1.208 local terms energy: -374.915303 where: bonds (distance) C4'-P energy: -62.369 bonds (distance) P-C4' energy: -78.099 flat angles C4'-P-C4' energy: -72.339 flat angles P-C4'-P energy: -51.177 tors. eta vs tors. theta energy: -110.931 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1367.219175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.219175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.819175 (E_RNA) where: Base-Base interactions energy: -846.397 where: short stacking energy: -343.846 Base-Backbone interact. energy: 2.123 local terms energy: -346.545127 where: bonds (distance) C4'-P energy: -64.952 bonds (distance) P-C4' energy: -61.649 flat angles C4'-P-C4' energy: -76.847 flat angles P-C4'-P energy: -45.427 tors. eta vs tors. theta energy: -97.670 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1340.760837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.760837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.160837 (E_RNA) where: Base-Base interactions energy: -829.565 where: short stacking energy: -326.285 Base-Backbone interact. energy: -1.660 local terms energy: -343.935498 where: bonds (distance) C4'-P energy: -63.109 bonds (distance) P-C4' energy: -65.987 flat angles C4'-P-C4' energy: -70.889 flat angles P-C4'-P energy: -53.969 tors. eta vs tors. theta energy: -89.981 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1251.203168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.203168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.603168 (E_RNA) where: Base-Base interactions energy: -726.553 where: short stacking energy: -309.965 Base-Backbone interact. energy: -0.154 local terms energy: -349.896027 where: bonds (distance) C4'-P energy: -66.117 bonds (distance) P-C4' energy: -68.871 flat angles C4'-P-C4' energy: -78.499 flat angles P-C4'-P energy: -46.732 tors. eta vs tors. theta energy: -89.677 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1158.854613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.854613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.654613 (E_RNA) where: Base-Base interactions energy: -707.773 where: short stacking energy: -300.922 Base-Backbone interact. energy: -0.024 local terms energy: -308.857174 where: bonds (distance) C4'-P energy: -55.659 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -67.527 flat angles P-C4'-P energy: -51.133 tors. eta vs tors. theta energy: -89.077 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1067.725073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.725073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.125073 (E_RNA) where: Base-Base interactions energy: -609.585 where: short stacking energy: -274.885 Base-Backbone interact. energy: -0.146 local terms energy: -283.393695 where: bonds (distance) C4'-P energy: -57.069 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -66.914 flat angles P-C4'-P energy: -43.383 tors. eta vs tors. theta energy: -61.617 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1129.100685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.100685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.500685 (E_RNA) where: Base-Base interactions energy: -635.591 where: short stacking energy: -270.746 Base-Backbone interact. energy: -2.535 local terms energy: -316.374525 where: bonds (distance) C4'-P energy: -70.575 bonds (distance) P-C4' energy: -63.238 flat angles C4'-P-C4' energy: -61.962 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -76.363 Dist. restrs. and SS energy: -174.600 (S_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: 336 Temperature: 1.250000 Total energy: -1021.363340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.363340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.763340 (E_RNA) where: Base-Base interactions energy: -552.440 where: short stacking energy: -221.016 Base-Backbone interact. energy: -0.708 local terms energy: -293.615790 where: bonds (distance) C4'-P energy: -55.489 bonds (distance) P-C4' energy: -60.375 flat angles C4'-P-C4' energy: -65.679 flat angles P-C4'-P energy: -43.765 tors. eta vs tors. theta energy: -68.308 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1062.419087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.419087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.419087 (E_RNA) where: Base-Base interactions energy: -625.009 where: short stacking energy: -238.437 Base-Backbone interact. energy: -1.012 local terms energy: -292.398014 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -66.457 flat angles C4'-P-C4' energy: -58.350 flat angles P-C4'-P energy: -49.197 tors. eta vs tors. theta energy: -68.629 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -968.396784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.396784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.796784 (E_RNA) where: Base-Base interactions energy: -542.277 where: short stacking energy: -232.120 Base-Backbone interact. energy: -0.496 local terms energy: -251.023613 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -66.697 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -57.662 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1414.386749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.386749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.186749 (E_RNA) where: Base-Base interactions energy: -878.838 where: short stacking energy: -350.766 Base-Backbone interact. energy: -0.745 local terms energy: -356.604308 where: bonds (distance) C4'-P energy: -59.560 bonds (distance) P-C4' energy: -67.977 flat angles C4'-P-C4' energy: -78.067 flat angles P-C4'-P energy: -46.250 tors. eta vs tors. theta energy: -104.750 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1362.038541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.038541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.838541 (E_RNA) where: Base-Base interactions energy: -831.923 where: short stacking energy: -325.077 Base-Backbone interact. energy: -0.329 local terms energy: -351.587089 where: bonds (distance) C4'-P energy: -62.512 bonds (distance) P-C4' energy: -69.902 flat angles C4'-P-C4' energy: -80.443 flat angles P-C4'-P energy: -50.496 tors. eta vs tors. theta energy: -88.233 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1343.729226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.729226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.529226 (E_RNA) where: Base-Base interactions energy: -830.932 where: short stacking energy: -329.688 Base-Backbone interact. energy: 1.345 local terms energy: -335.942864 where: bonds (distance) C4'-P energy: -54.310 bonds (distance) P-C4' energy: -61.590 flat angles C4'-P-C4' energy: -71.212 flat angles P-C4'-P energy: -53.612 tors. eta vs tors. theta energy: -95.219 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1284.477101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.477101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.277101 (E_RNA) where: Base-Base interactions energy: -780.717 where: short stacking energy: -318.150 Base-Backbone interact. energy: -1.286 local terms energy: -324.273618 where: bonds (distance) C4'-P energy: -54.378 bonds (distance) P-C4' energy: -71.450 flat angles C4'-P-C4' energy: -65.802 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -93.279 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1178.803130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.803130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.603130 (E_RNA) where: Base-Base interactions energy: -716.474 where: short stacking energy: -317.304 Base-Backbone interact. energy: -0.163 local terms energy: -319.966773 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -63.515 flat angles C4'-P-C4' energy: -71.393 flat angles P-C4'-P energy: -44.591 tors. eta vs tors. theta energy: -95.615 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1143.872105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.872105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.872105 (E_RNA) where: Base-Base interactions energy: -659.687 where: short stacking energy: -285.118 Base-Backbone interact. energy: -2.829 local terms energy: -301.356334 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -63.093 flat angles C4'-P-C4' energy: -66.217 flat angles P-C4'-P energy: -48.399 tors. eta vs tors. theta energy: -72.567 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1052.934389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.934389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.534389 (E_RNA) where: Base-Base interactions energy: -615.887 where: short stacking energy: -254.964 Base-Backbone interact. energy: -1.596 local terms energy: -259.051963 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -64.592 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1068.959277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.959277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.559277 (E_RNA) where: Base-Base interactions energy: -625.104 where: short stacking energy: -240.362 Base-Backbone interact. energy: 1.216 local terms energy: -304.671518 where: bonds (distance) C4'-P energy: -63.076 bonds (distance) P-C4' energy: -65.299 flat angles C4'-P-C4' energy: -63.969 flat angles P-C4'-P energy: -46.939 tors. eta vs tors. theta energy: -65.389 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -990.575773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.575773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.575773 (E_RNA) where: Base-Base interactions energy: -538.953 where: short stacking energy: -218.452 Base-Backbone interact. energy: -1.097 local terms energy: -279.526129 where: bonds (distance) C4'-P energy: -64.217 bonds (distance) P-C4' energy: -59.587 flat angles C4'-P-C4' energy: -56.700 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -62.071 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -973.770130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.770130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.370130 (E_RNA) where: Base-Base interactions energy: -524.343 where: short stacking energy: -225.105 Base-Backbone interact. energy: -1.097 local terms energy: -280.930049 where: bonds (distance) C4'-P energy: -58.185 bonds (distance) P-C4' energy: -65.947 flat angles C4'-P-C4' energy: -57.922 flat angles P-C4'-P energy: -41.146 tors. eta vs tors. theta energy: -57.730 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1424.015875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.015875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.815875 (E_RNA) where: Base-Base interactions energy: -870.528 where: short stacking energy: -351.249 Base-Backbone interact. energy: -2.063 local terms energy: -373.225194 where: bonds (distance) C4'-P energy: -60.490 bonds (distance) P-C4' energy: -69.438 flat angles C4'-P-C4' energy: -78.833 flat angles P-C4'-P energy: -54.247 tors. eta vs tors. theta energy: -110.216 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1363.443752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.443752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.643752 (E_RNA) where: Base-Base interactions energy: -843.543 where: short stacking energy: -335.124 Base-Backbone interact. energy: 1.451 local terms energy: -348.552321 where: bonds (distance) C4'-P energy: -67.769 bonds (distance) P-C4' energy: -69.823 flat angles C4'-P-C4' energy: -68.045 flat angles P-C4'-P energy: -49.462 tors. eta vs tors. theta energy: -93.453 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1368.674624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.674624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.874624 (E_RNA) where: Base-Base interactions energy: -862.738 where: short stacking energy: -352.510 Base-Backbone interact. energy: 1.734 local terms energy: -334.870543 where: bonds (distance) C4'-P energy: -62.932 bonds (distance) P-C4' energy: -60.331 flat angles C4'-P-C4' energy: -71.230 flat angles P-C4'-P energy: -40.361 tors. eta vs tors. theta energy: -100.015 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1240.688270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.688270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.288270 (E_RNA) where: Base-Base interactions energy: -726.090 where: short stacking energy: -304.307 Base-Backbone interact. energy: -1.375 local terms energy: -336.823335 where: bonds (distance) C4'-P energy: -60.416 bonds (distance) P-C4' energy: -58.873 flat angles C4'-P-C4' energy: -77.508 flat angles P-C4'-P energy: -55.685 tors. eta vs tors. theta energy: -84.341 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1175.823350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.823350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.623350 (E_RNA) where: Base-Base interactions energy: -709.822 where: short stacking energy: -278.138 Base-Backbone interact. energy: -1.314 local terms energy: -322.486854 where: bonds (distance) C4'-P energy: -63.257 bonds (distance) P-C4' energy: -62.461 flat angles C4'-P-C4' energy: -80.032 flat angles P-C4'-P energy: -46.490 tors. eta vs tors. theta energy: -70.247 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1121.117022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.117022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.117022 (E_RNA) where: Base-Base interactions energy: -648.324 where: short stacking energy: -267.839 Base-Backbone interact. energy: -0.170 local terms energy: -292.623291 where: bonds (distance) C4'-P energy: -59.830 bonds (distance) P-C4' energy: -53.013 flat angles C4'-P-C4' energy: -68.921 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -70.737 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1090.943799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.943799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.143799 (E_RNA) where: Base-Base interactions energy: -660.843 where: short stacking energy: -265.442 Base-Backbone interact. energy: 1.704 local terms energy: -286.005220 where: bonds (distance) C4'-P energy: -64.192 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -64.730 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -70.848 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1025.908222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.908222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.308223 (E_RNA) where: Base-Base interactions energy: -566.886 where: short stacking energy: -239.867 Base-Backbone interact. energy: -0.649 local terms energy: -283.773381 where: bonds (distance) C4'-P energy: -61.082 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -67.796 flat angles P-C4'-P energy: -43.474 tors. eta vs tors. theta energy: -66.384 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -981.511143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.511143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.711143 (E_RNA) where: Base-Base interactions energy: -548.518 where: short stacking energy: -218.957 Base-Backbone interact. energy: -1.553 local terms energy: -258.640529 where: bonds (distance) C4'-P energy: -51.550 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -62.837 flat angles P-C4'-P energy: -42.453 tors. eta vs tors. theta energy: -57.574 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -960.284381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.284381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.084381 (E_RNA) where: Base-Base interactions energy: -530.811 where: short stacking energy: -203.792 Base-Backbone interact. energy: -1.284 local terms energy: -258.990135 where: bonds (distance) C4'-P energy: -69.784 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1423.832838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.832838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.632838 (E_RNA) where: Base-Base interactions energy: -868.293 where: short stacking energy: -336.901 Base-Backbone interact. energy: -0.937 local terms energy: -376.402436 where: bonds (distance) C4'-P energy: -70.403 bonds (distance) P-C4' energy: -75.945 flat angles C4'-P-C4' energy: -78.753 flat angles P-C4'-P energy: -49.243 tors. eta vs tors. theta energy: -102.059 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1365.079247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.079247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.879247 (E_RNA) where: Base-Base interactions energy: -824.208 where: short stacking energy: -339.925 Base-Backbone interact. energy: -2.291 local terms energy: -360.380408 where: bonds (distance) C4'-P energy: -62.483 bonds (distance) P-C4' energy: -76.027 flat angles C4'-P-C4' energy: -79.455 flat angles P-C4'-P energy: -47.968 tors. eta vs tors. theta energy: -94.448 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1373.245113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.245113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.645113 (E_RNA) where: Base-Base interactions energy: -853.694 where: short stacking energy: -331.428 Base-Backbone interact. energy: 1.162 local terms energy: -346.112264 where: bonds (distance) C4'-P energy: -62.334 bonds (distance) P-C4' energy: -66.216 flat angles C4'-P-C4' energy: -69.630 flat angles P-C4'-P energy: -49.758 tors. eta vs tors. theta energy: -98.173 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1261.518947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.518947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.918947 (E_RNA) where: Base-Base interactions energy: -756.719 where: short stacking energy: -324.667 Base-Backbone interact. energy: -1.861 local terms energy: -328.339389 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -63.367 flat angles C4'-P-C4' energy: -74.423 flat angles P-C4'-P energy: -51.641 tors. eta vs tors. theta energy: -91.542 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1212.803862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.803862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.203862 (E_RNA) where: Base-Base interactions energy: -749.178 where: short stacking energy: -303.379 Base-Backbone interact. energy: -1.268 local terms energy: -314.757675 where: bonds (distance) C4'-P energy: -62.215 bonds (distance) P-C4' energy: -53.726 flat angles C4'-P-C4' energy: -74.127 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -85.171 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1121.868641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.868641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.268641 (E_RNA) where: Base-Base interactions energy: -674.460 where: short stacking energy: -278.585 Base-Backbone interact. energy: 2.388 local terms energy: -302.197337 where: bonds (distance) C4'-P energy: -55.933 bonds (distance) P-C4' energy: -57.227 flat angles C4'-P-C4' energy: -59.056 flat angles P-C4'-P energy: -47.243 tors. eta vs tors. theta energy: -82.739 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1117.591481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.591481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.591481 (E_RNA) where: Base-Base interactions energy: -640.688 where: short stacking energy: -276.001 Base-Backbone interact. energy: -1.980 local terms energy: -303.923839 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -66.502 flat angles C4'-P-C4' energy: -66.837 flat angles P-C4'-P energy: -41.270 tors. eta vs tors. theta energy: -78.113 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1042.217821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.217821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.017821 (E_RNA) where: Base-Base interactions energy: -564.753 where: short stacking energy: -230.237 Base-Backbone interact. energy: 0.375 local terms energy: -299.639117 where: bonds (distance) C4'-P energy: -62.050 bonds (distance) P-C4' energy: -64.985 flat angles C4'-P-C4' energy: -68.906 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -67.243 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -955.509879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.509879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.509879 (E_RNA) where: Base-Base interactions energy: -519.403 where: short stacking energy: -209.763 Base-Backbone interact. energy: -1.550 local terms energy: -254.556027 where: bonds (distance) C4'-P energy: -56.428 bonds (distance) P-C4' energy: -61.304 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -985.475301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.475301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.275301 (E_RNA) where: Base-Base interactions energy: -545.829 where: short stacking energy: -224.975 Base-Backbone interact. energy: -2.325 local terms energy: -259.121536 where: bonds (distance) C4'-P energy: -66.471 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -56.509 flat angles P-C4'-P energy: -41.633 tors. eta vs tors. theta energy: -52.853 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1378.689259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.689259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.489259 (E_RNA) where: Base-Base interactions energy: -848.717 where: short stacking energy: -330.615 Base-Backbone interact. energy: -0.054 local terms energy: -351.718120 where: bonds (distance) C4'-P energy: -70.205 bonds (distance) P-C4' energy: -68.008 flat angles C4'-P-C4' energy: -75.616 flat angles P-C4'-P energy: -49.324 tors. eta vs tors. theta energy: -88.565 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1389.700184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.700184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.500184 (E_RNA) where: Base-Base interactions energy: -851.906 where: short stacking energy: -342.860 Base-Backbone interact. energy: 0.175 local terms energy: -359.769354 where: bonds (distance) C4'-P energy: -78.356 bonds (distance) P-C4' energy: -59.753 flat angles C4'-P-C4' energy: -74.831 flat angles P-C4'-P energy: -47.738 tors. eta vs tors. theta energy: -99.091 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1342.483921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.483921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.283921 (E_RNA) where: Base-Base interactions energy: -839.321 where: short stacking energy: -324.333 Base-Backbone interact. energy: -1.925 local terms energy: -323.038112 where: bonds (distance) C4'-P energy: -61.031 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -70.047 flat angles P-C4'-P energy: -46.008 tors. eta vs tors. theta energy: -93.603 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1239.798321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.798321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.598321 (E_RNA) where: Base-Base interactions energy: -737.755 where: short stacking energy: -306.382 Base-Backbone interact. energy: -1.884 local terms energy: -321.959432 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -61.758 flat angles C4'-P-C4' energy: -74.917 flat angles P-C4'-P energy: -53.284 tors. eta vs tors. theta energy: -87.572 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1214.830273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.830273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.630273 (E_RNA) where: Base-Base interactions energy: -754.604 where: short stacking energy: -302.376 Base-Backbone interact. energy: -0.240 local terms energy: -317.786778 where: bonds (distance) C4'-P energy: -65.029 bonds (distance) P-C4' energy: -60.015 flat angles C4'-P-C4' energy: -74.115 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -83.344 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1118.870161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.870161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.470161 (E_RNA) where: Base-Base interactions energy: -701.019 where: short stacking energy: -291.596 Base-Backbone interact. energy: -2.047 local terms energy: -266.404364 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -53.837 flat angles C4'-P-C4' energy: -61.814 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -61.858 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1100.270561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.270561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.070561 (E_RNA) where: Base-Base interactions energy: -632.739 where: short stacking energy: -260.190 Base-Backbone interact. energy: -3.689 local terms energy: -285.642243 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -57.416 flat angles C4'-P-C4' energy: -73.368 flat angles P-C4'-P energy: -36.767 tors. eta vs tors. theta energy: -77.687 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1030.754881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.754881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.154881 (E_RNA) where: Base-Base interactions energy: -592.470 where: short stacking energy: -232.033 Base-Backbone interact. energy: -0.832 local terms energy: -262.853238 where: bonds (distance) C4'-P energy: -56.631 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -62.528 flat angles P-C4'-P energy: -38.606 tors. eta vs tors. theta energy: -57.557 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -949.958579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.958579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.358579 (E_RNA) where: Base-Base interactions energy: -518.479 where: short stacking energy: -224.000 Base-Backbone interact. energy: 0.375 local terms energy: -257.254875 where: bonds (distance) C4'-P energy: -55.033 bonds (distance) P-C4' energy: -57.567 flat angles C4'-P-C4' energy: -60.688 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -932.264823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.264823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.064823 (E_RNA) where: Base-Base interactions energy: -520.421 where: short stacking energy: -219.424 Base-Backbone interact. energy: 1.592 local terms energy: -244.236160 where: bonds (distance) C4'-P energy: -54.815 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -62.876 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1372.552705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.552705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.552705 (E_RNA) where: Base-Base interactions energy: -835.828 where: short stacking energy: -349.176 Base-Backbone interact. energy: -0.524 local terms energy: -356.200007 where: bonds (distance) C4'-P energy: -67.696 bonds (distance) P-C4' energy: -62.438 flat angles C4'-P-C4' energy: -79.078 flat angles P-C4'-P energy: -45.234 tors. eta vs tors. theta energy: -101.754 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1387.958371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.958371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.558371 (E_RNA) where: Base-Base interactions energy: -861.416 where: short stacking energy: -343.702 Base-Backbone interact. energy: -2.640 local terms energy: -347.501769 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -73.353 flat angles C4'-P-C4' energy: -72.760 flat angles P-C4'-P energy: -45.647 tors. eta vs tors. theta energy: -106.161 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1343.330303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.330303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.930303 (E_RNA) where: Base-Base interactions energy: -822.721 where: short stacking energy: -313.570 Base-Backbone interact. energy: -1.455 local terms energy: -342.754793 where: bonds (distance) C4'-P energy: -55.060 bonds (distance) P-C4' energy: -72.488 flat angles C4'-P-C4' energy: -77.202 flat angles P-C4'-P energy: -46.818 tors. eta vs tors. theta energy: -91.187 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1234.635647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.635647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.435647 (E_RNA) where: Base-Base interactions energy: -709.714 where: short stacking energy: -298.884 Base-Backbone interact. energy: -3.177 local terms energy: -343.544329 where: bonds (distance) C4'-P energy: -60.681 bonds (distance) P-C4' energy: -63.391 flat angles C4'-P-C4' energy: -78.083 flat angles P-C4'-P energy: -47.391 tors. eta vs tors. theta energy: -93.999 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1152.553573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.553573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.553573 (E_RNA) where: Base-Base interactions energy: -702.319 where: short stacking energy: -292.163 Base-Backbone interact. energy: -1.062 local terms energy: -305.171887 where: bonds (distance) C4'-P energy: -55.742 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -66.858 flat angles P-C4'-P energy: -47.542 tors. eta vs tors. theta energy: -84.795 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1129.773165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.773165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.173165 (E_RNA) where: Base-Base interactions energy: -676.020 where: short stacking energy: -269.213 Base-Backbone interact. energy: -2.354 local terms energy: -303.799111 where: bonds (distance) C4'-P energy: -68.338 bonds (distance) P-C4' energy: -61.028 flat angles C4'-P-C4' energy: -70.066 flat angles P-C4'-P energy: -41.417 tors. eta vs tors. theta energy: -62.950 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1114.747344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.747344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.747344 (E_RNA) where: Base-Base interactions energy: -642.662 where: short stacking energy: -274.830 Base-Backbone interact. energy: -0.902 local terms energy: -300.183087 where: bonds (distance) C4'-P energy: -59.113 bonds (distance) P-C4' energy: -72.676 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -45.926 tors. eta vs tors. theta energy: -71.366 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -983.561175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.561175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.761175 (E_RNA) where: Base-Base interactions energy: -540.241 where: short stacking energy: -217.691 Base-Backbone interact. energy: 2.394 local terms energy: -272.914059 where: bonds (distance) C4'-P energy: -61.657 bonds (distance) P-C4' energy: -54.952 flat angles C4'-P-C4' energy: -60.467 flat angles P-C4'-P energy: -50.518 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -973.385586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.385586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.385586 (E_RNA) where: Base-Base interactions energy: -550.781 where: short stacking energy: -237.805 Base-Backbone interact. energy: 3.957 local terms energy: -255.561735 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -63.262 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -56.791 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -958.178358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.178358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.778358 (E_RNA) where: Base-Base interactions energy: -544.214 where: short stacking energy: -209.684 Base-Backbone interact. energy: -0.304 local terms energy: -237.260485 where: bonds (distance) C4'-P energy: -54.902 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -56.094 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1421.740478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.740478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.140478 (E_RNA) where: Base-Base interactions energy: -878.961 where: short stacking energy: -346.323 Base-Backbone interact. energy: -2.130 local terms energy: -366.050156 where: bonds (distance) C4'-P energy: -72.099 bonds (distance) P-C4' energy: -68.915 flat angles C4'-P-C4' energy: -80.063 flat angles P-C4'-P energy: -43.502 tors. eta vs tors. theta energy: -101.470 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1353.381211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.381211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.981211 (E_RNA) where: Base-Base interactions energy: -824.639 where: short stacking energy: -326.818 Base-Backbone interact. energy: -1.994 local terms energy: -350.348324 where: bonds (distance) C4'-P energy: -66.948 bonds (distance) P-C4' energy: -65.103 flat angles C4'-P-C4' energy: -85.076 flat angles P-C4'-P energy: -44.299 tors. eta vs tors. theta energy: -88.922 Dist. restrs. and SS energy: -176.400 (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: 342 Temperature: 1.000000 Total energy: -1349.921954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.921954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.721954 (E_RNA) where: Base-Base interactions energy: -821.556 where: short stacking energy: -335.033 Base-Backbone interact. energy: -0.619 local terms energy: -349.546376 where: bonds (distance) C4'-P energy: -74.008 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -75.838 flat angles P-C4'-P energy: -53.384 tors. eta vs tors. theta energy: -96.676 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1253.684254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.684254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.484254 (E_RNA) where: Base-Base interactions energy: -749.863 where: short stacking energy: -326.119 Base-Backbone interact. energy: -1.866 local terms energy: -323.755397 where: bonds (distance) C4'-P energy: -62.624 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -72.847 flat angles P-C4'-P energy: -42.891 tors. eta vs tors. theta energy: -89.167 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1186.377408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.377408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.177408 (E_RNA) where: Base-Base interactions energy: -717.493 where: short stacking energy: -303.880 Base-Backbone interact. energy: -0.792 local terms energy: -325.893350 where: bonds (distance) C4'-P energy: -63.463 bonds (distance) P-C4' energy: -53.095 flat angles C4'-P-C4' energy: -71.250 flat angles P-C4'-P energy: -56.263 tors. eta vs tors. theta energy: -81.822 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1137.535616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.535616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.335616 (E_RNA) where: Base-Base interactions energy: -692.254 where: short stacking energy: -289.049 Base-Backbone interact. energy: -1.408 local terms energy: -292.673966 where: bonds (distance) C4'-P energy: -53.042 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -72.260 flat angles P-C4'-P energy: -42.157 tors. eta vs tors. theta energy: -75.868 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1122.472801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.472801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.272801 (E_RNA) where: Base-Base interactions energy: -654.792 where: short stacking energy: -283.970 Base-Backbone interact. energy: -1.200 local terms energy: -288.280243 where: bonds (distance) C4'-P energy: -50.947 bonds (distance) P-C4' energy: -52.293 flat angles C4'-P-C4' energy: -69.023 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -82.190 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -987.851738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.851738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.651738 (E_RNA) where: Base-Base interactions energy: -566.071 where: short stacking energy: -230.919 Base-Backbone interact. energy: 7.747 local terms energy: -251.327132 where: bonds (distance) C4'-P energy: -57.061 bonds (distance) P-C4' energy: -64.487 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -987.282041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.282041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.882041 (E_RNA) where: Base-Base interactions energy: -549.233 where: short stacking energy: -217.404 Base-Backbone interact. energy: -5.325 local terms energy: -265.324696 where: bonds (distance) C4'-P energy: -51.209 bonds (distance) P-C4' energy: -66.262 flat angles C4'-P-C4' energy: -63.377 flat angles P-C4'-P energy: -36.858 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -942.212854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.212854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.812854 (E_RNA) where: Base-Base interactions energy: -507.034 where: short stacking energy: -208.860 Base-Backbone interact. energy: -2.325 local terms energy: -265.454216 where: bonds (distance) C4'-P energy: -54.911 bonds (distance) P-C4' energy: -60.377 flat angles C4'-P-C4' energy: -51.871 flat angles P-C4'-P energy: -50.529 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1431.016322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.016322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.616322 (E_RNA) where: Base-Base interactions energy: -886.148 where: short stacking energy: -356.780 Base-Backbone interact. energy: -1.595 local terms energy: -366.873320 where: bonds (distance) C4'-P energy: -66.465 bonds (distance) P-C4' energy: -67.272 flat angles C4'-P-C4' energy: -82.125 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -109.242 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1358.543592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.543592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.343592 (E_RNA) where: Base-Base interactions energy: -834.205 where: short stacking energy: -332.827 Base-Backbone interact. energy: 1.769 local terms energy: -347.907192 where: bonds (distance) C4'-P energy: -67.704 bonds (distance) P-C4' energy: -60.402 flat angles C4'-P-C4' energy: -75.046 flat angles P-C4'-P energy: -56.033 tors. eta vs tors. theta energy: -88.722 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1336.167292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.167292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.367292 (E_RNA) where: Base-Base interactions energy: -795.603 where: short stacking energy: -309.713 Base-Backbone interact. energy: -2.823 local terms energy: -364.941643 where: bonds (distance) C4'-P energy: -67.367 bonds (distance) P-C4' energy: -68.182 flat angles C4'-P-C4' energy: -79.072 flat angles P-C4'-P energy: -53.342 tors. eta vs tors. theta energy: -96.979 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1238.867700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.867700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.267700 (E_RNA) where: Base-Base interactions energy: -726.000 where: short stacking energy: -299.490 Base-Backbone interact. energy: -2.238 local terms energy: -336.028919 where: bonds (distance) C4'-P energy: -61.507 bonds (distance) P-C4' energy: -65.365 flat angles C4'-P-C4' energy: -71.601 flat angles P-C4'-P energy: -47.299 tors. eta vs tors. theta energy: -90.258 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1153.002522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.002522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.202522 (E_RNA) where: Base-Base interactions energy: -688.810 where: short stacking energy: -284.431 Base-Backbone interact. energy: 0.656 local terms energy: -328.048395 where: bonds (distance) C4'-P energy: -72.457 bonds (distance) P-C4' energy: -58.751 flat angles C4'-P-C4' energy: -64.825 flat angles P-C4'-P energy: -47.353 tors. eta vs tors. theta energy: -84.662 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1149.436572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.436572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.436572 (E_RNA) where: Base-Base interactions energy: -674.216 where: short stacking energy: -298.270 Base-Backbone interact. energy: 2.969 local terms energy: -307.189951 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -65.595 flat angles C4'-P-C4' energy: -69.077 flat angles P-C4'-P energy: -39.523 tors. eta vs tors. theta energy: -80.346 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1104.437256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.437256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.037256 (E_RNA) where: Base-Base interactions energy: -679.679 where: short stacking energy: -260.156 Base-Backbone interact. energy: -2.651 local terms energy: -272.707419 where: bonds (distance) C4'-P energy: -58.231 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -62.009 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -65.205 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1101.148086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.148086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.348086 (E_RNA) where: Base-Base interactions energy: -649.420 where: short stacking energy: -270.808 Base-Backbone interact. energy: 0.689 local terms energy: -279.616803 where: bonds (distance) C4'-P energy: -58.365 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -60.507 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -73.511 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -943.872190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.872190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.472190 (E_RNA) where: Base-Base interactions energy: -542.049 where: short stacking energy: -220.163 Base-Backbone interact. energy: 4.144 local terms energy: -229.566783 where: bonds (distance) C4'-P energy: -50.554 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -934.285837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.285837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.285837 (E_RNA) where: Base-Base interactions energy: -511.834 where: short stacking energy: -210.461 Base-Backbone interact. energy: -0.921 local terms energy: -250.530679 where: bonds (distance) C4'-P energy: -58.940 bonds (distance) P-C4' energy: -58.576 flat angles C4'-P-C4' energy: -59.222 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1424.925898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.925898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.725898 (E_RNA) where: Base-Base interactions energy: -865.267 where: short stacking energy: -344.239 Base-Backbone interact. energy: 0.178 local terms energy: -381.636498 where: bonds (distance) C4'-P energy: -63.087 bonds (distance) P-C4' energy: -72.549 flat angles C4'-P-C4' energy: -78.268 flat angles P-C4'-P energy: -52.746 tors. eta vs tors. theta energy: -114.986 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1358.482996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.482996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.482996 (E_RNA) where: Base-Base interactions energy: -819.187 where: short stacking energy: -326.505 Base-Backbone interact. energy: -1.115 local terms energy: -358.181512 where: bonds (distance) C4'-P energy: -60.287 bonds (distance) P-C4' energy: -73.166 flat angles C4'-P-C4' energy: -74.205 flat angles P-C4'-P energy: -50.675 tors. eta vs tors. theta energy: -99.848 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1339.017267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.017267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.417267 (E_RNA) where: Base-Base interactions energy: -817.164 where: short stacking energy: -332.236 Base-Backbone interact. energy: -0.418 local terms energy: -346.835284 where: bonds (distance) C4'-P energy: -68.943 bonds (distance) P-C4' energy: -66.472 flat angles C4'-P-C4' energy: -69.242 flat angles P-C4'-P energy: -52.121 tors. eta vs tors. theta energy: -90.057 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1261.199039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.199039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.999039 (E_RNA) where: Base-Base interactions energy: -750.014 where: short stacking energy: -312.410 Base-Backbone interact. energy: -0.885 local terms energy: -332.100071 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -71.211 flat angles C4'-P-C4' energy: -79.444 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -90.561 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1179.630592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.630592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.230592 (E_RNA) where: Base-Base interactions energy: -683.318 where: short stacking energy: -284.863 Base-Backbone interact. energy: -0.903 local terms energy: -319.010042 where: bonds (distance) C4'-P energy: -62.508 bonds (distance) P-C4' energy: -73.720 flat angles C4'-P-C4' energy: -65.798 flat angles P-C4'-P energy: -44.772 tors. eta vs tors. theta energy: -72.213 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1130.896969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.896969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.496969 (E_RNA) where: Base-Base interactions energy: -670.878 where: short stacking energy: -278.856 Base-Backbone interact. energy: -0.732 local terms energy: -318.887127 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -69.563 flat angles C4'-P-C4' energy: -71.270 flat angles P-C4'-P energy: -52.834 tors. eta vs tors. theta energy: -74.739 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1089.439043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.439043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.039043 (E_RNA) where: Base-Base interactions energy: -602.806 where: short stacking energy: -252.850 Base-Backbone interact. energy: 2.841 local terms energy: -313.073796 where: bonds (distance) C4'-P energy: -61.479 bonds (distance) P-C4' energy: -69.067 flat angles C4'-P-C4' energy: -60.643 flat angles P-C4'-P energy: -54.558 tors. eta vs tors. theta energy: -67.327 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1075.844041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.844041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.844041 (E_RNA) where: Base-Base interactions energy: -654.971 where: short stacking energy: -253.591 Base-Backbone interact. energy: 0.019 local terms energy: -276.891635 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -59.596 flat angles C4'-P-C4' energy: -59.139 flat angles P-C4'-P energy: -42.996 tors. eta vs tors. theta energy: -63.855 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -957.932846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.932846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.332846 (E_RNA) where: Base-Base interactions energy: -560.049 where: short stacking energy: -215.114 Base-Backbone interact. energy: -2.078 local terms energy: -221.205608 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -941.676153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.676153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.076153 (E_RNA) where: Base-Base interactions energy: -528.921 where: short stacking energy: -219.972 Base-Backbone interact. energy: -1.093 local terms energy: -246.062266 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -63.057 flat angles C4'-P-C4' energy: -63.047 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1424.444266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.444266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.644266 (E_RNA) where: Base-Base interactions energy: -889.341 where: short stacking energy: -355.726 Base-Backbone interact. energy: -1.066 local terms energy: -361.237341 where: bonds (distance) C4'-P energy: -59.331 bonds (distance) P-C4' energy: -67.510 flat angles C4'-P-C4' energy: -76.460 flat angles P-C4'-P energy: -49.441 tors. eta vs tors. theta energy: -108.496 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1369.771662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.771662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.371662 (E_RNA) where: Base-Base interactions energy: -831.762 where: short stacking energy: -334.851 Base-Backbone interact. energy: -2.585 local terms energy: -359.024674 where: bonds (distance) C4'-P energy: -59.808 bonds (distance) P-C4' energy: -70.586 flat angles C4'-P-C4' energy: -77.595 flat angles P-C4'-P energy: -50.332 tors. eta vs tors. theta energy: -100.703 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1325.083440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.083440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.083440 (E_RNA) where: Base-Base interactions energy: -793.405 where: short stacking energy: -319.593 Base-Backbone interact. energy: -0.696 local terms energy: -350.982260 where: bonds (distance) C4'-P energy: -71.908 bonds (distance) P-C4' energy: -64.806 flat angles C4'-P-C4' energy: -69.697 flat angles P-C4'-P energy: -47.652 tors. eta vs tors. theta energy: -96.920 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1245.979222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.979222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.579222 (E_RNA) where: Base-Base interactions energy: -733.518 where: short stacking energy: -302.230 Base-Backbone interact. energy: -1.158 local terms energy: -334.903108 where: bonds (distance) C4'-P energy: -67.170 bonds (distance) P-C4' energy: -60.252 flat angles C4'-P-C4' energy: -75.181 flat angles P-C4'-P energy: -47.596 tors. eta vs tors. theta energy: -84.705 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1182.265188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.265188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.265188 (E_RNA) where: Base-Base interactions energy: -692.018 where: short stacking energy: -307.319 Base-Backbone interact. energy: 0.772 local terms energy: -320.019353 where: bonds (distance) C4'-P energy: -55.056 bonds (distance) P-C4' energy: -63.785 flat angles C4'-P-C4' energy: -71.878 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -91.441 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1132.606367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.606367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.606367 (E_RNA) where: Base-Base interactions energy: -682.167 where: short stacking energy: -280.813 Base-Backbone interact. energy: -1.729 local terms energy: -304.710968 where: bonds (distance) C4'-P energy: -62.097 bonds (distance) P-C4' energy: -63.683 flat angles C4'-P-C4' energy: -64.268 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -78.138 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1081.411799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.411799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.011799 (E_RNA) where: Base-Base interactions energy: -627.671 where: short stacking energy: -267.113 Base-Backbone interact. energy: 0.614 local terms energy: -277.954768 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -65.218 flat angles C4'-P-C4' energy: -66.536 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -53.143 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1061.190306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.190306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.790306 (E_RNA) where: Base-Base interactions energy: -640.810 where: short stacking energy: -252.202 Base-Backbone interact. energy: -1.737 local terms energy: -278.242473 where: bonds (distance) C4'-P energy: -58.675 bonds (distance) P-C4' energy: -55.286 flat angles C4'-P-C4' energy: -64.458 flat angles P-C4'-P energy: -40.527 tors. eta vs tors. theta energy: -59.296 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -957.335480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.335480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.935480 (E_RNA) where: Base-Base interactions energy: -534.356 where: short stacking energy: -205.761 Base-Backbone interact. energy: -1.276 local terms energy: -254.303154 where: bonds (distance) C4'-P energy: -61.953 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -67.356 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -921.150492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.150492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.950492 (E_RNA) where: Base-Base interactions energy: -551.200 where: short stacking energy: -207.803 Base-Backbone interact. energy: 0.689 local terms energy: -201.439202 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -64.420 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -29.968 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1409.547406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.547406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.347406 (E_RNA) where: Base-Base interactions energy: -873.357 where: short stacking energy: -350.950 Base-Backbone interact. energy: -0.303 local terms energy: -357.687593 where: bonds (distance) C4'-P energy: -54.546 bonds (distance) P-C4' energy: -67.338 flat angles C4'-P-C4' energy: -81.796 flat angles P-C4'-P energy: -45.480 tors. eta vs tors. theta energy: -108.527 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1374.037814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.037814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.837814 (E_RNA) where: Base-Base interactions energy: -835.413 where: short stacking energy: -340.032 Base-Backbone interact. energy: -2.200 local terms energy: -358.224726 where: bonds (distance) C4'-P energy: -65.704 bonds (distance) P-C4' energy: -67.328 flat angles C4'-P-C4' energy: -82.656 flat angles P-C4'-P energy: -43.567 tors. eta vs tors. theta energy: -98.969 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1336.369485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.369485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.769485 (E_RNA) where: Base-Base interactions energy: -816.055 where: short stacking energy: -312.220 Base-Backbone interact. energy: -0.981 local terms energy: -344.733859 where: bonds (distance) C4'-P energy: -54.098 bonds (distance) P-C4' energy: -72.042 flat angles C4'-P-C4' energy: -69.679 flat angles P-C4'-P energy: -54.397 tors. eta vs tors. theta energy: -94.517 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1243.690496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.690496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.690496 (E_RNA) where: Base-Base interactions energy: -720.648 where: short stacking energy: -284.877 Base-Backbone interact. energy: -0.972 local terms energy: -342.070456 where: bonds (distance) C4'-P energy: -71.657 bonds (distance) P-C4' energy: -74.257 flat angles C4'-P-C4' energy: -72.028 flat angles P-C4'-P energy: -45.258 tors. eta vs tors. theta energy: -78.870 Dist. restrs. and SS energy: -180.000 (S_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: 1.100000 Total energy: -1163.833922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.833922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.033922 (E_RNA) where: Base-Base interactions energy: -661.339 where: short stacking energy: -284.866 Base-Backbone interact. energy: -1.133 local terms energy: -328.561453 where: bonds (distance) C4'-P energy: -60.145 bonds (distance) P-C4' energy: -66.486 flat angles C4'-P-C4' energy: -71.956 flat angles P-C4'-P energy: -51.403 tors. eta vs tors. theta energy: -78.571 Dist. restrs. and SS energy: -172.800 (S_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: 346 Temperature: 1.150000 Total energy: -1112.844980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.844980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.844980 (E_RNA) where: Base-Base interactions energy: -659.981 where: short stacking energy: -264.303 Base-Backbone interact. energy: -1.743 local terms energy: -316.120464 where: bonds (distance) C4'-P energy: -58.333 bonds (distance) P-C4' energy: -60.999 flat angles C4'-P-C4' energy: -61.666 flat angles P-C4'-P energy: -58.291 tors. eta vs tors. theta energy: -76.831 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1070.792254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.792254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.792254 (E_RNA) where: Base-Base interactions energy: -595.170 where: short stacking energy: -239.972 Base-Backbone interact. energy: -0.542 local terms energy: -295.079334 where: bonds (distance) C4'-P energy: -62.022 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -65.491 flat angles P-C4'-P energy: -42.300 tors. eta vs tors. theta energy: -73.034 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1071.878236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.878236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.078236 (E_RNA) where: Base-Base interactions energy: -637.046 where: short stacking energy: -248.537 Base-Backbone interact. energy: -0.377 local terms energy: -288.655850 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -60.511 flat angles C4'-P-C4' energy: -61.894 flat angles P-C4'-P energy: -50.525 tors. eta vs tors. theta energy: -67.108 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -953.856933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.856933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.656933 (E_RNA) where: Base-Base interactions energy: -517.596 where: short stacking energy: -211.047 Base-Backbone interact. energy: -0.411 local terms energy: -266.650418 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -78.280 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -962.229220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.229220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.829220 (E_RNA) where: Base-Base interactions energy: -535.239 where: short stacking energy: -200.205 Base-Backbone interact. energy: -2.347 local terms energy: -248.242904 where: bonds (distance) C4'-P energy: -54.768 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -48.442 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1406.198703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.198703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.998703 (E_RNA) where: Base-Base interactions energy: -867.914 where: short stacking energy: -334.850 Base-Backbone interact. energy: -0.850 local terms energy: -359.234259 where: bonds (distance) C4'-P energy: -70.907 bonds (distance) P-C4' energy: -67.332 flat angles C4'-P-C4' energy: -74.926 flat angles P-C4'-P energy: -50.402 tors. eta vs tors. theta energy: -95.667 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1356.028437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.028437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.828437 (E_RNA) where: Base-Base interactions energy: -830.304 where: short stacking energy: -313.335 Base-Backbone interact. energy: 0.494 local terms energy: -348.017715 where: bonds (distance) C4'-P energy: -70.590 bonds (distance) P-C4' energy: -67.605 flat angles C4'-P-C4' energy: -71.968 flat angles P-C4'-P energy: -47.126 tors. eta vs tors. theta energy: -90.728 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1365.199895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.199895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.199895 (E_RNA) where: Base-Base interactions energy: -836.340 where: short stacking energy: -332.329 Base-Backbone interact. energy: -3.699 local terms energy: -345.161319 where: bonds (distance) C4'-P energy: -62.333 bonds (distance) P-C4' energy: -61.546 flat angles C4'-P-C4' energy: -72.547 flat angles P-C4'-P energy: -52.661 tors. eta vs tors. theta energy: -96.075 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1242.138768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.138768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.138768 (E_RNA) where: Base-Base interactions energy: -712.527 where: short stacking energy: -295.928 Base-Backbone interact. energy: 1.438 local terms energy: -351.048937 where: bonds (distance) C4'-P energy: -64.672 bonds (distance) P-C4' energy: -72.353 flat angles C4'-P-C4' energy: -74.838 flat angles P-C4'-P energy: -42.988 tors. eta vs tors. theta energy: -96.198 Dist. restrs. and SS energy: -180.000 (S_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: 1.100000 Total energy: -1187.900625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.900625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.900625 (E_RNA) where: Base-Base interactions energy: -668.075 where: short stacking energy: -279.462 Base-Backbone interact. energy: -0.230 local terms energy: -339.596329 where: bonds (distance) C4'-P energy: -72.543 bonds (distance) P-C4' energy: -59.794 flat angles C4'-P-C4' energy: -76.732 flat angles P-C4'-P energy: -42.819 tors. eta vs tors. theta energy: -87.709 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1104.201737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.201737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.801737 (E_RNA) where: Base-Base interactions energy: -620.431 where: short stacking energy: -266.334 Base-Backbone interact. energy: -2.531 local terms energy: -304.839924 where: bonds (distance) C4'-P energy: -57.795 bonds (distance) P-C4' energy: -63.856 flat angles C4'-P-C4' energy: -66.713 flat angles P-C4'-P energy: -43.794 tors. eta vs tors. theta energy: -72.682 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1114.496190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.496190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.696190 (E_RNA) where: Base-Base interactions energy: -687.532 where: short stacking energy: -292.563 Base-Backbone interact. energy: 0.537 local terms energy: -290.701185 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -70.630 flat angles P-C4'-P energy: -52.673 tors. eta vs tors. theta energy: -73.910 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1064.451055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.451055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.451055 (E_RNA) where: Base-Base interactions energy: -636.347 where: short stacking energy: -257.531 Base-Backbone interact. energy: 6.402 local terms energy: -290.506495 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -53.607 flat angles C4'-P-C4' energy: -65.779 flat angles P-C4'-P energy: -41.826 tors. eta vs tors. theta energy: -78.049 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -970.181332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.181332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.181332 (E_RNA) where: Base-Base interactions energy: -545.899 where: short stacking energy: -223.933 Base-Backbone interact. energy: -1.033 local terms energy: -252.249001 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -43.518 tors. eta vs tors. theta energy: -59.917 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -975.116666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.116666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.716666 (E_RNA) where: Base-Base interactions energy: -549.570 where: short stacking energy: -225.333 Base-Backbone interact. energy: -3.358 local terms energy: -245.788251 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -58.347 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -58.900 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1410.907301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.907301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.307301 (E_RNA) where: Base-Base interactions energy: -855.749 where: short stacking energy: -338.968 Base-Backbone interact. energy: -0.566 local terms energy: -379.991827 where: bonds (distance) C4'-P energy: -69.622 bonds (distance) P-C4' energy: -75.131 flat angles C4'-P-C4' energy: -77.296 flat angles P-C4'-P energy: -54.745 tors. eta vs tors. theta energy: -103.197 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1363.427436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.427436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.227436 (E_RNA) where: Base-Base interactions energy: -831.551 where: short stacking energy: -335.096 Base-Backbone interact. energy: -2.195 local terms energy: -351.481867 where: bonds (distance) C4'-P energy: -71.321 bonds (distance) P-C4' energy: -61.527 flat angles C4'-P-C4' energy: -68.494 flat angles P-C4'-P energy: -53.285 tors. eta vs tors. theta energy: -96.854 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1320.475102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.475102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.475102 (E_RNA) where: Base-Base interactions energy: -797.600 where: short stacking energy: -320.676 Base-Backbone interact. energy: -3.276 local terms energy: -339.599603 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -73.917 flat angles C4'-P-C4' energy: -75.046 flat angles P-C4'-P energy: -48.889 tors. eta vs tors. theta energy: -89.462 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1241.500743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.500743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.900743 (E_RNA) where: Base-Base interactions energy: -739.282 where: short stacking energy: -305.622 Base-Backbone interact. energy: -2.425 local terms energy: -325.193507 where: bonds (distance) C4'-P energy: -62.617 bonds (distance) P-C4' energy: -57.341 flat angles C4'-P-C4' energy: -69.201 flat angles P-C4'-P energy: -55.105 tors. eta vs tors. theta energy: -80.930 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1164.617166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.617166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.217166 (E_RNA) where: Base-Base interactions energy: -665.703 where: short stacking energy: -275.874 Base-Backbone interact. energy: 0.127 local terms energy: -322.640887 where: bonds (distance) C4'-P energy: -61.500 bonds (distance) P-C4' energy: -70.315 flat angles C4'-P-C4' energy: -65.864 flat angles P-C4'-P energy: -50.863 tors. eta vs tors. theta energy: -74.100 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1119.220230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.220230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.020230 (E_RNA) where: Base-Base interactions energy: -650.423 where: short stacking energy: -294.872 Base-Backbone interact. energy: -0.234 local terms energy: -290.363261 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -60.306 flat angles C4'-P-C4' energy: -71.154 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -75.909 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1110.678298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.678298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.478298 (E_RNA) where: Base-Base interactions energy: -673.106 where: short stacking energy: -281.645 Base-Backbone interact. energy: -0.747 local terms energy: -303.625869 where: bonds (distance) C4'-P energy: -60.006 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -72.980 flat angles P-C4'-P energy: -40.830 tors. eta vs tors. theta energy: -80.728 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1088.362703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.362703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.562703 (E_RNA) where: Base-Base interactions energy: -659.433 where: short stacking energy: -263.600 Base-Backbone interact. energy: 0.634 local terms energy: -283.763876 where: bonds (distance) C4'-P energy: -58.167 bonds (distance) P-C4' energy: -64.804 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -72.912 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1009.147509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.147509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.347509 (E_RNA) where: Base-Base interactions energy: -566.082 where: short stacking energy: -233.354 Base-Backbone interact. energy: -1.143 local terms energy: -269.122179 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -65.892 flat angles C4'-P-C4' energy: -57.466 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -59.505 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -915.675309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.675309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.075309 (E_RNA) where: Base-Base interactions energy: -516.089 where: short stacking energy: -205.899 Base-Backbone interact. energy: 2.736 local terms energy: -227.721997 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -67.481 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: -174.600 (S_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: 349 Temperature: 0.900000 Total energy: -1437.349283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.349283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.949283 (E_RNA) where: Base-Base interactions energy: -888.075 where: short stacking energy: -351.168 Base-Backbone interact. energy: -1.951 local terms energy: -370.923830 where: bonds (distance) C4'-P energy: -68.538 bonds (distance) P-C4' energy: -69.163 flat angles C4'-P-C4' energy: -71.960 flat angles P-C4'-P energy: -52.131 tors. eta vs tors. theta energy: -109.133 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1371.430520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.430520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.230520 (E_RNA) where: Base-Base interactions energy: -839.754 where: short stacking energy: -330.537 Base-Backbone interact. energy: -1.276 local terms energy: -352.200205 where: bonds (distance) C4'-P energy: -56.149 bonds (distance) P-C4' energy: -72.465 flat angles C4'-P-C4' energy: -79.061 flat angles P-C4'-P energy: -56.432 tors. eta vs tors. theta energy: -88.094 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1347.934593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.934593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.934593 (E_RNA) where: Base-Base interactions energy: -827.321 where: short stacking energy: -332.275 Base-Backbone interact. energy: -3.421 local terms energy: -337.192501 where: bonds (distance) C4'-P energy: -60.629 bonds (distance) P-C4' energy: -58.987 flat angles C4'-P-C4' energy: -72.320 flat angles P-C4'-P energy: -52.663 tors. eta vs tors. theta energy: -92.594 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1258.030512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.030512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.030512 (E_RNA) where: Base-Base interactions energy: -729.053 where: short stacking energy: -298.020 Base-Backbone interact. energy: -3.101 local terms energy: -345.876903 where: bonds (distance) C4'-P energy: -64.485 bonds (distance) P-C4' energy: -74.252 flat angles C4'-P-C4' energy: -74.340 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -98.780 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1175.301162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.301162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.301162 (E_RNA) where: Base-Base interactions energy: -688.016 where: short stacking energy: -303.243 Base-Backbone interact. energy: 2.752 local terms energy: -310.037476 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -58.917 flat angles C4'-P-C4' energy: -71.045 flat angles P-C4'-P energy: -42.918 tors. eta vs tors. theta energy: -87.041 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1138.097780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.097780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.897780 (E_RNA) where: Base-Base interactions energy: -681.219 where: short stacking energy: -297.197 Base-Backbone interact. energy: -0.431 local terms energy: -314.247309 where: bonds (distance) C4'-P energy: -59.777 bonds (distance) P-C4' energy: -55.458 flat angles C4'-P-C4' energy: -67.668 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -90.012 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1070.479522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.479522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.279522 (E_RNA) where: Base-Base interactions energy: -603.539 where: short stacking energy: -268.178 Base-Backbone interact. energy: -0.171 local terms energy: -288.569036 where: bonds (distance) C4'-P energy: -55.197 bonds (distance) P-C4' energy: -60.341 flat angles C4'-P-C4' energy: -71.090 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -69.443 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1047.852185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.852185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.652185 (E_RNA) where: Base-Base interactions energy: -640.430 where: short stacking energy: -253.606 Base-Backbone interact. energy: -0.938 local terms energy: -264.284022 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -55.511 flat angles C4'-P-C4' energy: -57.191 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -71.130 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1010.129831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.129831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.929831 (E_RNA) where: Base-Base interactions energy: -567.395 where: short stacking energy: -242.542 Base-Backbone interact. energy: -1.171 local terms energy: -263.364052 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -57.957 flat angles C4'-P-C4' energy: -57.776 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -61.598 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -920.336972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.336972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.736972 (E_RNA) where: Base-Base interactions energy: -504.864 where: short stacking energy: -195.063 Base-Backbone interact. energy: -1.296 local terms energy: -239.576923 where: bonds (distance) C4'-P energy: -60.532 bonds (distance) P-C4' energy: -59.428 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: -174.600 (S_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: 350 Temperature: 0.900000 Total energy: -1420.700818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.700818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.300818 (E_RNA) where: Base-Base interactions energy: -887.561 where: short stacking energy: -346.465 Base-Backbone interact. energy: -1.035 local terms energy: -355.704084 where: bonds (distance) C4'-P energy: -70.054 bonds (distance) P-C4' energy: -60.937 flat angles C4'-P-C4' energy: -77.817 flat angles P-C4'-P energy: -42.319 tors. eta vs tors. theta energy: -104.578 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1373.826493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.826493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.826493 (E_RNA) where: Base-Base interactions energy: -839.118 where: short stacking energy: -325.551 Base-Backbone interact. energy: -1.234 local terms energy: -353.474462 where: bonds (distance) C4'-P energy: -68.901 bonds (distance) P-C4' energy: -63.054 flat angles C4'-P-C4' energy: -81.111 flat angles P-C4'-P energy: -51.867 tors. eta vs tors. theta energy: -88.542 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1344.427836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.427836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.827836 (E_RNA) where: Base-Base interactions energy: -829.168 where: short stacking energy: -353.237 Base-Backbone interact. energy: 0.084 local terms energy: -340.744437 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -60.254 flat angles C4'-P-C4' energy: -74.576 flat angles P-C4'-P energy: -50.394 tors. eta vs tors. theta energy: -101.169 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1231.837215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.837215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.237215 (E_RNA) where: Base-Base interactions energy: -730.990 where: short stacking energy: -304.729 Base-Backbone interact. energy: -2.553 local terms energy: -323.694555 where: bonds (distance) C4'-P energy: -58.593 bonds (distance) P-C4' energy: -58.248 flat angles C4'-P-C4' energy: -64.471 flat angles P-C4'-P energy: -53.631 tors. eta vs tors. theta energy: -88.752 Dist. restrs. and SS energy: -174.600 (S_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: 1.100000 Total energy: -1174.080337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.080337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.680337 (E_RNA) where: Base-Base interactions energy: -657.463 where: short stacking energy: -293.600 Base-Backbone interact. energy: 0.917 local terms energy: -341.133509 where: bonds (distance) C4'-P energy: -71.233 bonds (distance) P-C4' energy: -65.832 flat angles C4'-P-C4' energy: -69.513 flat angles P-C4'-P energy: -53.119 tors. eta vs tors. theta energy: -81.436 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1130.727932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.727932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.727932 (E_RNA) where: Base-Base interactions energy: -684.808 where: short stacking energy: -284.876 Base-Backbone interact. energy: -0.239 local terms energy: -301.681112 where: bonds (distance) C4'-P energy: -57.260 bonds (distance) P-C4' energy: -58.193 flat angles C4'-P-C4' energy: -66.659 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -77.472 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1079.286233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.286233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.486233 (E_RNA) where: Base-Base interactions energy: -617.060 where: short stacking energy: -247.784 Base-Backbone interact. energy: -0.011 local terms energy: -289.415176 where: bonds (distance) C4'-P energy: -59.272 bonds (distance) P-C4' energy: -69.006 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -68.403 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1037.840633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.840633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.040633 (E_RNA) where: Base-Base interactions energy: -639.480 where: short stacking energy: -255.739 Base-Backbone interact. energy: -1.254 local terms energy: -251.306337 where: bonds (distance) C4'-P energy: -49.508 bonds (distance) P-C4' energy: -56.766 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -60.061 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -959.735066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.735066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.135066 (E_RNA) where: Base-Base interactions energy: -542.947 where: short stacking energy: -221.774 Base-Backbone interact. energy: -1.666 local terms energy: -240.521877 where: bonds (distance) C4'-P energy: -60.868 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -60.817 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -52.743 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -967.248132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.248132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.848132 (E_RNA) where: Base-Base interactions energy: -550.329 where: short stacking energy: -221.803 Base-Backbone interact. energy: -0.754 local terms energy: -239.764969 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -55.851 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1417.950041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.950041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.150041 (E_RNA) where: Base-Base interactions energy: -871.000 where: short stacking energy: -350.478 Base-Backbone interact. energy: -1.051 local terms energy: -373.099039 where: bonds (distance) C4'-P energy: -66.087 bonds (distance) P-C4' energy: -70.979 flat angles C4'-P-C4' energy: -79.740 flat angles P-C4'-P energy: -53.507 tors. eta vs tors. theta energy: -102.786 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1384.474839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.474839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.474839 (E_RNA) where: Base-Base interactions energy: -839.959 where: short stacking energy: -338.838 Base-Backbone interact. energy: -0.424 local terms energy: -364.091946 where: bonds (distance) C4'-P energy: -71.346 bonds (distance) P-C4' energy: -69.374 flat angles C4'-P-C4' energy: -73.554 flat angles P-C4'-P energy: -55.691 tors. eta vs tors. theta energy: -94.127 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1346.270046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.270046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.070046 (E_RNA) where: Base-Base interactions energy: -831.152 where: short stacking energy: -322.277 Base-Backbone interact. energy: 1.157 local terms energy: -338.075811 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -67.134 flat angles C4'-P-C4' energy: -77.365 flat angles P-C4'-P energy: -47.788 tors. eta vs tors. theta energy: -94.847 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1214.156699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.156699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.356699 (E_RNA) where: Base-Base interactions energy: -714.477 where: short stacking energy: -304.896 Base-Backbone interact. energy: -1.335 local terms energy: -325.544454 where: bonds (distance) C4'-P energy: -63.471 bonds (distance) P-C4' energy: -67.565 flat angles C4'-P-C4' energy: -70.586 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -84.427 Dist. restrs. and SS energy: -172.800 (S_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: 351 Temperature: 1.100000 Total energy: -1213.741843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.741843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.941843 (E_RNA) where: Base-Base interactions energy: -703.194 where: short stacking energy: -289.541 Base-Backbone interact. energy: -2.495 local terms energy: -335.252822 where: bonds (distance) C4'-P energy: -70.678 bonds (distance) P-C4' energy: -63.198 flat angles C4'-P-C4' energy: -73.395 flat angles P-C4'-P energy: -45.785 tors. eta vs tors. theta energy: -82.196 Dist. restrs. and SS energy: -172.800 (S_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: 351 Temperature: 1.150000 Total energy: -1126.974195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.974195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.774195 (E_RNA) where: Base-Base interactions energy: -670.593 where: short stacking energy: -266.130 Base-Backbone interact. energy: -2.042 local terms energy: -312.139123 where: bonds (distance) C4'-P energy: -62.594 bonds (distance) P-C4' energy: -55.869 flat angles C4'-P-C4' energy: -79.457 flat angles P-C4'-P energy: -44.286 tors. eta vs tors. theta energy: -69.933 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1087.840082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.840082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.840082 (E_RNA) where: Base-Base interactions energy: -609.017 where: short stacking energy: -263.580 Base-Backbone interact. energy: -2.600 local terms energy: -296.223180 where: bonds (distance) C4'-P energy: -61.170 bonds (distance) P-C4' energy: -61.509 flat angles C4'-P-C4' energy: -62.980 flat angles P-C4'-P energy: -43.793 tors. eta vs tors. theta energy: -66.772 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1032.903605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.903605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.103605 (E_RNA) where: Base-Base interactions energy: -608.368 where: short stacking energy: -235.151 Base-Backbone interact. energy: -0.470 local terms energy: -278.265968 where: bonds (distance) C4'-P energy: -54.767 bonds (distance) P-C4' energy: -58.506 flat angles C4'-P-C4' energy: -61.338 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -62.545 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -945.066022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.066022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.466022 (E_RNA) where: Base-Base interactions energy: -531.140 where: short stacking energy: -217.057 Base-Backbone interact. energy: 1.889 local terms energy: -250.214893 where: bonds (distance) C4'-P energy: -67.116 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -52.856 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -943.433041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.433041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.433041 (E_RNA) where: Base-Base interactions energy: -522.554 where: short stacking energy: -213.524 Base-Backbone interact. energy: 0.150 local terms energy: -250.029247 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -65.193 flat angles C4'-P-C4' energy: -64.544 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1440.288421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.288421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.088421 (E_RNA) where: Base-Base interactions energy: -882.654 where: short stacking energy: -353.884 Base-Backbone interact. energy: 0.538 local terms energy: -379.972920 where: bonds (distance) C4'-P energy: -64.526 bonds (distance) P-C4' energy: -72.606 flat angles C4'-P-C4' energy: -80.953 flat angles P-C4'-P energy: -55.853 tors. eta vs tors. theta energy: -106.035 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1398.758543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.758543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.158543 (E_RNA) where: Base-Base interactions energy: -858.602 where: short stacking energy: -341.582 Base-Backbone interact. energy: 0.355 local terms energy: -365.910953 where: bonds (distance) C4'-P energy: -60.799 bonds (distance) P-C4' energy: -73.605 flat angles C4'-P-C4' energy: -78.758 flat angles P-C4'-P energy: -53.342 tors. eta vs tors. theta energy: -99.408 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1351.376600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.376600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.976600 (E_RNA) where: Base-Base interactions energy: -831.788 where: short stacking energy: -325.948 Base-Backbone interact. energy: -1.156 local terms energy: -342.032055 where: bonds (distance) C4'-P energy: -67.228 bonds (distance) P-C4' energy: -68.042 flat angles C4'-P-C4' energy: -64.275 flat angles P-C4'-P energy: -42.477 tors. eta vs tors. theta energy: -100.010 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1234.474011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.474011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.874011 (E_RNA) where: Base-Base interactions energy: -726.365 where: short stacking energy: -309.703 Base-Backbone interact. energy: -1.312 local terms energy: -332.197668 where: bonds (distance) C4'-P energy: -67.721 bonds (distance) P-C4' energy: -59.559 flat angles C4'-P-C4' energy: -65.254 flat angles P-C4'-P energy: -51.380 tors. eta vs tors. theta energy: -88.284 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1228.288302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.288302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.288302 (E_RNA) where: Base-Base interactions energy: -717.523 where: short stacking energy: -297.196 Base-Backbone interact. energy: 0.401 local terms energy: -340.166221 where: bonds (distance) C4'-P energy: -68.434 bonds (distance) P-C4' energy: -66.410 flat angles C4'-P-C4' energy: -76.691 flat angles P-C4'-P energy: -49.973 tors. eta vs tors. theta energy: -78.659 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1096.843215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.843215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.843215 (E_RNA) where: Base-Base interactions energy: -677.944 where: short stacking energy: -273.325 Base-Backbone interact. energy: -0.579 local terms energy: -283.320656 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -68.053 flat angles C4'-P-C4' energy: -64.812 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -71.706 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1100.209300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.209300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.009300 (E_RNA) where: Base-Base interactions energy: -667.413 where: short stacking energy: -264.221 Base-Backbone interact. energy: -1.147 local terms energy: -289.449468 where: bonds (distance) C4'-P energy: -59.768 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -72.112 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -69.213 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1004.533084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.533084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.733084 (E_RNA) where: Base-Base interactions energy: -565.788 where: short stacking energy: -225.673 Base-Backbone interact. energy: 0.214 local terms energy: -266.159123 where: bonds (distance) C4'-P energy: -61.291 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -64.408 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -932.970903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.970903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.970903 (E_RNA) where: Base-Base interactions energy: -526.982 where: short stacking energy: -211.163 Base-Backbone interact. energy: -3.206 local terms energy: -249.783164 where: bonds (distance) C4'-P energy: -55.460 bonds (distance) P-C4' energy: -56.323 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -946.865448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.865448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.665448 (E_RNA) where: Base-Base interactions energy: -516.713 where: short stacking energy: -205.789 Base-Backbone interact. energy: 6.915 local terms energy: -258.868296 where: bonds (distance) C4'-P energy: -55.500 bonds (distance) P-C4' energy: -59.394 flat angles C4'-P-C4' energy: -61.453 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1431.446547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.446547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.246547 (E_RNA) where: Base-Base interactions energy: -877.980 where: short stacking energy: -351.834 Base-Backbone interact. energy: -1.496 local terms energy: -373.770911 where: bonds (distance) C4'-P energy: -58.640 bonds (distance) P-C4' energy: -73.704 flat angles C4'-P-C4' energy: -78.836 flat angles P-C4'-P energy: -54.912 tors. eta vs tors. theta energy: -107.680 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1382.040280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.040280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.840280 (E_RNA) where: Base-Base interactions energy: -820.331 where: short stacking energy: -325.640 Base-Backbone interact. energy: -1.215 local terms energy: -382.294566 where: bonds (distance) C4'-P energy: -67.689 bonds (distance) P-C4' energy: -69.735 flat angles C4'-P-C4' energy: -84.189 flat angles P-C4'-P energy: -59.386 tors. eta vs tors. theta energy: -101.295 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1335.501117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.501117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.101117 (E_RNA) where: Base-Base interactions energy: -821.785 where: short stacking energy: -325.679 Base-Backbone interact. energy: -1.864 local terms energy: -335.451910 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -70.802 flat angles C4'-P-C4' energy: -68.072 flat angles P-C4'-P energy: -51.012 tors. eta vs tors. theta energy: -91.849 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1270.179883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.179883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.779883 (E_RNA) where: Base-Base interactions energy: -754.495 where: short stacking energy: -322.350 Base-Backbone interact. energy: -1.136 local terms energy: -338.148794 where: bonds (distance) C4'-P energy: -58.675 bonds (distance) P-C4' energy: -61.381 flat angles C4'-P-C4' energy: -73.833 flat angles P-C4'-P energy: -54.098 tors. eta vs tors. theta energy: -90.162 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1176.698702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.698702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.698702 (E_RNA) where: Base-Base interactions energy: -679.975 where: short stacking energy: -283.119 Base-Backbone interact. energy: -2.054 local terms energy: -314.669285 where: bonds (distance) C4'-P energy: -58.489 bonds (distance) P-C4' energy: -65.713 flat angles C4'-P-C4' energy: -69.510 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -82.005 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1122.219398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.219398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.019398 (E_RNA) where: Base-Base interactions energy: -683.248 where: short stacking energy: -275.568 Base-Backbone interact. energy: -1.541 local terms energy: -286.230336 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -59.144 flat angles C4'-P-C4' energy: -69.768 flat angles P-C4'-P energy: -47.969 tors. eta vs tors. theta energy: -65.965 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1058.406658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.406658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.006658 (E_RNA) where: Base-Base interactions energy: -621.152 where: short stacking energy: -258.943 Base-Backbone interact. energy: -0.962 local terms energy: -295.892857 where: bonds (distance) C4'-P energy: -61.147 bonds (distance) P-C4' energy: -53.696 flat angles C4'-P-C4' energy: -65.645 flat angles P-C4'-P energy: -44.545 tors. eta vs tors. theta energy: -70.860 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1035.615551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.615551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.615551 (E_RNA) where: Base-Base interactions energy: -591.450 where: short stacking energy: -234.792 Base-Backbone interact. energy: -3.512 local terms energy: -269.652879 where: bonds (distance) C4'-P energy: -51.007 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -58.352 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -68.418 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -902.801906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.801906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.401906 (E_RNA) where: Base-Base interactions energy: -486.744 where: short stacking energy: -199.079 Base-Backbone interact. energy: -1.833 local terms energy: -255.824034 where: bonds (distance) C4'-P energy: -52.868 bonds (distance) P-C4' energy: -61.429 flat angles C4'-P-C4' energy: -59.827 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -955.072987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.072987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.272987 (E_RNA) where: Base-Base interactions energy: -524.933 where: short stacking energy: -212.526 Base-Backbone interact. energy: 0.915 local terms energy: -258.254847 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -59.169 flat angles C4'-P-C4' energy: -56.600 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -58.170 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1392.847046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.847046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.647046 (E_RNA) where: Base-Base interactions energy: -858.414 where: short stacking energy: -332.455 Base-Backbone interact. energy: -1.378 local terms energy: -354.854408 where: bonds (distance) C4'-P energy: -73.377 bonds (distance) P-C4' energy: -66.474 flat angles C4'-P-C4' energy: -76.020 flat angles P-C4'-P energy: -47.610 tors. eta vs tors. theta energy: -91.372 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1420.369362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.369362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.369362 (E_RNA) where: Base-Base interactions energy: -872.155 where: short stacking energy: -347.715 Base-Backbone interact. energy: -0.564 local terms energy: -367.651194 where: bonds (distance) C4'-P energy: -65.470 bonds (distance) P-C4' energy: -72.327 flat angles C4'-P-C4' energy: -81.174 flat angles P-C4'-P energy: -43.495 tors. eta vs tors. theta energy: -105.185 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1338.329745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.329745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.129745 (E_RNA) where: Base-Base interactions energy: -810.496 where: short stacking energy: -319.279 Base-Backbone interact. energy: 1.765 local terms energy: -351.398245 where: bonds (distance) C4'-P energy: -63.983 bonds (distance) P-C4' energy: -65.099 flat angles C4'-P-C4' energy: -76.160 flat angles P-C4'-P energy: -50.926 tors. eta vs tors. theta energy: -95.230 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1222.373885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.373885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.573885 (E_RNA) where: Base-Base interactions energy: -740.580 where: short stacking energy: -315.520 Base-Backbone interact. energy: 1.548 local terms energy: -310.541832 where: bonds (distance) C4'-P energy: -54.715 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -76.511 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -93.218 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1211.308194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.308194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.508194 (E_RNA) where: Base-Base interactions energy: -734.440 where: short stacking energy: -288.313 Base-Backbone interact. energy: -0.113 local terms energy: -330.954763 where: bonds (distance) C4'-P energy: -68.270 bonds (distance) P-C4' energy: -72.280 flat angles C4'-P-C4' energy: -70.466 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -81.936 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1093.707913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.707913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.107913 (E_RNA) where: Base-Base interactions energy: -605.083 where: short stacking energy: -248.160 Base-Backbone interact. energy: 0.801 local terms energy: -314.825716 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -71.428 flat angles C4'-P-C4' energy: -71.070 flat angles P-C4'-P energy: -45.973 tors. eta vs tors. theta energy: -79.364 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1066.292934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.292934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.892934 (E_RNA) where: Base-Base interactions energy: -626.617 where: short stacking energy: -247.116 Base-Backbone interact. energy: 1.927 local terms energy: -301.203123 where: bonds (distance) C4'-P energy: -57.724 bonds (distance) P-C4' energy: -60.264 flat angles C4'-P-C4' energy: -71.026 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -73.060 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1016.942098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.942098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.542098 (E_RNA) where: Base-Base interactions energy: -559.547 where: short stacking energy: -228.204 Base-Backbone interact. energy: -1.699 local terms energy: -279.296179 where: bonds (distance) C4'-P energy: -54.030 bonds (distance) P-C4' energy: -65.384 flat angles C4'-P-C4' energy: -69.620 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -54.562 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -959.933399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.933399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.133399 (E_RNA) where: Base-Base interactions energy: -528.454 where: short stacking energy: -212.242 Base-Backbone interact. energy: 0.139 local terms energy: -258.817817 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -62.072 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -56.355 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -918.667394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.667394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.267394 (E_RNA) where: Base-Base interactions energy: -501.933 where: short stacking energy: -192.107 Base-Backbone interact. energy: -1.743 local terms energy: -238.590892 where: bonds (distance) C4'-P energy: -47.477 bonds (distance) P-C4' energy: -52.145 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1396.577558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.577558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.577558 (E_RNA) where: Base-Base interactions energy: -849.848 where: short stacking energy: -346.750 Base-Backbone interact. energy: -3.891 local terms energy: -362.837898 where: bonds (distance) C4'-P energy: -61.299 bonds (distance) P-C4' energy: -72.037 flat angles C4'-P-C4' energy: -75.591 flat angles P-C4'-P energy: -55.153 tors. eta vs tors. theta energy: -98.758 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1414.976377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.976377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.976377 (E_RNA) where: Base-Base interactions energy: -859.584 where: short stacking energy: -334.925 Base-Backbone interact. energy: -2.363 local terms energy: -373.028733 where: bonds (distance) C4'-P energy: -68.241 bonds (distance) P-C4' energy: -73.317 flat angles C4'-P-C4' energy: -74.130 flat angles P-C4'-P energy: -56.890 tors. eta vs tors. theta energy: -100.451 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1323.081818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.081818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.881818 (E_RNA) where: Base-Base interactions energy: -798.002 where: short stacking energy: -294.657 Base-Backbone interact. energy: -1.156 local terms energy: -345.723271 where: bonds (distance) C4'-P energy: -60.333 bonds (distance) P-C4' energy: -73.504 flat angles C4'-P-C4' energy: -71.823 flat angles P-C4'-P energy: -48.036 tors. eta vs tors. theta energy: -92.027 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1247.604952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.604952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.004952 (E_RNA) where: Base-Base interactions energy: -728.755 where: short stacking energy: -302.527 Base-Backbone interact. energy: -1.508 local terms energy: -342.741952 where: bonds (distance) C4'-P energy: -65.956 bonds (distance) P-C4' energy: -73.191 flat angles C4'-P-C4' energy: -71.107 flat angles P-C4'-P energy: -49.648 tors. eta vs tors. theta energy: -82.840 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1173.708804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.708804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.108804 (E_RNA) where: Base-Base interactions energy: -708.869 where: short stacking energy: -281.625 Base-Backbone interact. energy: -0.682 local terms energy: -316.557261 where: bonds (distance) C4'-P energy: -63.909 bonds (distance) P-C4' energy: -65.970 flat angles C4'-P-C4' energy: -58.986 flat angles P-C4'-P energy: -47.350 tors. eta vs tors. theta energy: -80.342 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1127.214477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.214477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.214477 (E_RNA) where: Base-Base interactions energy: -651.214 where: short stacking energy: -271.697 Base-Backbone interact. energy: -0.536 local terms energy: -295.464205 where: bonds (distance) C4'-P energy: -55.049 bonds (distance) P-C4' energy: -68.983 flat angles C4'-P-C4' energy: -65.725 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -66.090 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1046.115522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.115522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.915522 (E_RNA) where: Base-Base interactions energy: -620.614 where: short stacking energy: -246.789 Base-Backbone interact. energy: 4.218 local terms energy: -287.519305 where: bonds (distance) C4'-P energy: -54.075 bonds (distance) P-C4' energy: -62.887 flat angles C4'-P-C4' energy: -64.098 flat angles P-C4'-P energy: -44.535 tors. eta vs tors. theta energy: -61.925 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1022.170386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.170386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.970386 (E_RNA) where: Base-Base interactions energy: -567.322 where: short stacking energy: -210.859 Base-Backbone interact. energy: 0.456 local terms energy: -277.104045 where: bonds (distance) C4'-P energy: -64.305 bonds (distance) P-C4' energy: -61.859 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -67.680 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -968.694096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.694096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.694096 (E_RNA) where: Base-Base interactions energy: -539.161 where: short stacking energy: -214.433 Base-Backbone interact. energy: -0.884 local terms energy: -257.648832 where: bonds (distance) C4'-P energy: -58.823 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -63.456 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -905.490785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.490785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.290785 (E_RNA) where: Base-Base interactions energy: -494.654 where: short stacking energy: -188.067 Base-Backbone interact. energy: 7.434 local terms energy: -249.070704 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -72.529 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1420.503855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.503855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.103855 (E_RNA) where: Base-Base interactions energy: -868.324 where: short stacking energy: -348.750 Base-Backbone interact. energy: -0.784 local terms energy: -374.996694 where: bonds (distance) C4'-P energy: -71.182 bonds (distance) P-C4' energy: -73.708 flat angles C4'-P-C4' energy: -79.098 flat angles P-C4'-P energy: -45.855 tors. eta vs tors. theta energy: -105.154 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1414.456442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.456442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.856442 (E_RNA) where: Base-Base interactions energy: -873.542 where: short stacking energy: -364.952 Base-Backbone interact. energy: 2.736 local terms energy: -369.050240 where: bonds (distance) C4'-P energy: -59.434 bonds (distance) P-C4' energy: -75.930 flat angles C4'-P-C4' energy: -78.902 flat angles P-C4'-P energy: -52.318 tors. eta vs tors. theta energy: -102.467 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1326.556946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.556946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.956946 (E_RNA) where: Base-Base interactions energy: -813.157 where: short stacking energy: -317.894 Base-Backbone interact. energy: -0.076 local terms energy: -338.723653 where: bonds (distance) C4'-P energy: -59.402 bonds (distance) P-C4' energy: -64.689 flat angles C4'-P-C4' energy: -70.189 flat angles P-C4'-P energy: -54.362 tors. eta vs tors. theta energy: -90.082 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1229.869229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.869229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.869229 (E_RNA) where: Base-Base interactions energy: -725.771 where: short stacking energy: -285.903 Base-Backbone interact. energy: -1.820 local terms energy: -322.278314 where: bonds (distance) C4'-P energy: -62.312 bonds (distance) P-C4' energy: -54.325 flat angles C4'-P-C4' energy: -76.146 flat angles P-C4'-P energy: -43.746 tors. eta vs tors. theta energy: -85.750 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1158.471859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.471859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.071859 (E_RNA) where: Base-Base interactions energy: -721.327 where: short stacking energy: -280.886 Base-Backbone interact. energy: -0.216 local terms energy: -287.528112 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -62.435 flat angles C4'-P-C4' energy: -63.066 flat angles P-C4'-P energy: -40.300 tors. eta vs tors. theta energy: -74.329 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1146.126076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.126076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.126076 (E_RNA) where: Base-Base interactions energy: -660.515 where: short stacking energy: -284.928 Base-Backbone interact. energy: -2.621 local terms energy: -302.990145 where: bonds (distance) C4'-P energy: -65.469 bonds (distance) P-C4' energy: -60.483 flat angles C4'-P-C4' energy: -67.113 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -74.943 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1082.901997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.901997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.301997 (E_RNA) where: Base-Base interactions energy: -643.381 where: short stacking energy: -267.368 Base-Backbone interact. energy: -1.232 local terms energy: -299.688824 where: bonds (distance) C4'-P energy: -60.322 bonds (distance) P-C4' energy: -62.123 flat angles C4'-P-C4' energy: -66.318 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -74.426 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1034.302801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.302801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.702801 (E_RNA) where: Base-Base interactions energy: -577.484 where: short stacking energy: -235.374 Base-Backbone interact. energy: -1.840 local terms energy: -280.377913 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -58.869 flat angles C4'-P-C4' energy: -66.275 flat angles P-C4'-P energy: -40.922 tors. eta vs tors. theta energy: -61.211 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1000.194901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.194901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.394901 (E_RNA) where: Base-Base interactions energy: -579.407 where: short stacking energy: -221.927 Base-Backbone interact. energy: -1.396 local terms energy: -246.591907 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -70.919 flat angles C4'-P-C4' energy: -56.961 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -957.982191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.982191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.182191 (E_RNA) where: Base-Base interactions energy: -537.091 where: short stacking energy: -214.026 Base-Backbone interact. energy: -1.037 local terms energy: -256.054127 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -65.215 flat angles C4'-P-C4' energy: -62.351 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1412.684920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.684920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.084920 (E_RNA) where: Base-Base interactions energy: -871.362 where: short stacking energy: -352.799 Base-Backbone interact. energy: -1.330 local terms energy: -365.392937 where: bonds (distance) C4'-P energy: -60.385 bonds (distance) P-C4' energy: -73.806 flat angles C4'-P-C4' energy: -80.931 flat angles P-C4'-P energy: -49.156 tors. eta vs tors. theta energy: -101.114 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1360.779794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.779794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.379794 (E_RNA) where: Base-Base interactions energy: -825.936 where: short stacking energy: -330.772 Base-Backbone interact. energy: -1.906 local terms energy: -356.537313 where: bonds (distance) C4'-P energy: -70.123 bonds (distance) P-C4' energy: -70.185 flat angles C4'-P-C4' energy: -72.302 flat angles P-C4'-P energy: -50.247 tors. eta vs tors. theta energy: -93.679 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1362.919307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.919307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.519307 (E_RNA) where: Base-Base interactions energy: -849.750 where: short stacking energy: -344.795 Base-Backbone interact. energy: -2.239 local terms energy: -334.530557 where: bonds (distance) C4'-P energy: -57.522 bonds (distance) P-C4' energy: -56.070 flat angles C4'-P-C4' energy: -76.888 flat angles P-C4'-P energy: -50.467 tors. eta vs tors. theta energy: -93.583 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1234.145313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.145313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.145313 (E_RNA) where: Base-Base interactions energy: -725.818 where: short stacking energy: -307.875 Base-Backbone interact. energy: -1.143 local terms energy: -327.184507 where: bonds (distance) C4'-P energy: -70.213 bonds (distance) P-C4' energy: -66.759 flat angles C4'-P-C4' energy: -72.921 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -76.627 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1162.472701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.472701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.272701 (E_RNA) where: Base-Base interactions energy: -687.702 where: short stacking energy: -265.756 Base-Backbone interact. energy: -1.810 local terms energy: -321.760639 where: bonds (distance) C4'-P energy: -74.203 bonds (distance) P-C4' energy: -63.049 flat angles C4'-P-C4' energy: -62.830 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -80.403 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1083.809459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.809459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.009459 (E_RNA) where: Base-Base interactions energy: -631.917 where: short stacking energy: -258.388 Base-Backbone interact. energy: 1.048 local terms energy: -316.140091 where: bonds (distance) C4'-P energy: -64.472 bonds (distance) P-C4' energy: -68.196 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -59.086 tors. eta vs tors. theta energy: -65.370 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1034.378708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.378708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.178708 (E_RNA) where: Base-Base interactions energy: -573.512 where: short stacking energy: -240.509 Base-Backbone interact. energy: 0.598 local terms energy: -283.264667 where: bonds (distance) C4'-P energy: -53.788 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -67.751 flat angles P-C4'-P energy: -42.188 tors. eta vs tors. theta energy: -67.810 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1024.308599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.308599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.908599 (E_RNA) where: Base-Base interactions energy: -564.199 where: short stacking energy: -231.974 Base-Backbone interact. energy: -0.805 local terms energy: -282.904604 where: bonds (distance) C4'-P energy: -57.897 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -64.840 flat angles P-C4'-P energy: -41.493 tors. eta vs tors. theta energy: -66.658 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1042.210357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.210357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.410357 (E_RNA) where: Base-Base interactions energy: -597.821 where: short stacking energy: -254.160 Base-Backbone interact. energy: 2.876 local terms energy: -274.465120 where: bonds (distance) C4'-P energy: -56.193 bonds (distance) P-C4' energy: -58.548 flat angles C4'-P-C4' energy: -59.751 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -66.221 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -948.764631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.764631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.764631 (E_RNA) where: Base-Base interactions energy: -530.852 where: short stacking energy: -226.871 Base-Backbone interact. energy: -1.193 local terms energy: -245.719641 where: bonds (distance) C4'-P energy: -58.619 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -63.846 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1406.148512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.148512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.148512 (E_RNA) where: Base-Base interactions energy: -862.815 where: short stacking energy: -325.798 Base-Backbone interact. energy: 1.512 local terms energy: -364.845816 where: bonds (distance) C4'-P energy: -67.426 bonds (distance) P-C4' energy: -71.096 flat angles C4'-P-C4' energy: -75.681 flat angles P-C4'-P energy: -51.489 tors. eta vs tors. theta energy: -99.154 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1380.756667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.756667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.356667 (E_RNA) where: Base-Base interactions energy: -854.114 where: short stacking energy: -347.118 Base-Backbone interact. energy: -0.689 local terms energy: -349.554067 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -68.335 flat angles C4'-P-C4' energy: -78.586 flat angles P-C4'-P energy: -52.638 tors. eta vs tors. theta energy: -96.284 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1360.196298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.196298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.596298 (E_RNA) where: Base-Base interactions energy: -849.243 where: short stacking energy: -347.126 Base-Backbone interact. energy: -0.543 local terms energy: -335.809961 where: bonds (distance) C4'-P energy: -61.445 bonds (distance) P-C4' energy: -62.195 flat angles C4'-P-C4' energy: -70.856 flat angles P-C4'-P energy: -44.527 tors. eta vs tors. theta energy: -96.787 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1238.125806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.125806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.925806 (E_RNA) where: Base-Base interactions energy: -720.938 where: short stacking energy: -313.125 Base-Backbone interact. energy: -1.368 local terms energy: -337.620000 where: bonds (distance) C4'-P energy: -55.623 bonds (distance) P-C4' energy: -58.114 flat angles C4'-P-C4' energy: -73.943 flat angles P-C4'-P energy: -57.828 tors. eta vs tors. theta energy: -92.112 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1220.880498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.880498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.880498 (E_RNA) where: Base-Base interactions energy: -751.204 where: short stacking energy: -303.188 Base-Backbone interact. energy: -0.157 local terms energy: -325.519690 where: bonds (distance) C4'-P energy: -64.452 bonds (distance) P-C4' energy: -63.187 flat angles C4'-P-C4' energy: -71.846 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -86.587 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1100.376097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.376097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.576097 (E_RNA) where: Base-Base interactions energy: -667.403 where: short stacking energy: -273.401 Base-Backbone interact. energy: -1.180 local terms energy: -294.993023 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -72.138 flat angles C4'-P-C4' energy: -61.021 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -73.363 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1022.494381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.494381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.694381 (E_RNA) where: Base-Base interactions energy: -578.034 where: short stacking energy: -239.674 Base-Backbone interact. energy: -1.633 local terms energy: -270.027647 where: bonds (distance) C4'-P energy: -63.671 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -67.166 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1006.742569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.742569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.542569 (E_RNA) where: Base-Base interactions energy: -554.863 where: short stacking energy: -229.513 Base-Backbone interact. energy: -1.686 local terms energy: -280.994062 where: bonds (distance) C4'-P energy: -53.401 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -67.301 flat angles P-C4'-P energy: -52.806 tors. eta vs tors. theta energy: -56.990 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -984.684109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.684109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.484109 (E_RNA) where: Base-Base interactions energy: -558.845 where: short stacking energy: -231.581 Base-Backbone interact. energy: 3.820 local terms energy: -260.458515 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -58.243 flat angles C4'-P-C4' energy: -63.212 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -973.696159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.696159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.096159 (E_RNA) where: Base-Base interactions energy: -533.982 where: short stacking energy: -218.146 Base-Backbone interact. energy: -0.537 local terms energy: -264.576485 where: bonds (distance) C4'-P energy: -48.726 bonds (distance) P-C4' energy: -65.361 flat angles C4'-P-C4' energy: -58.186 flat angles P-C4'-P energy: -41.024 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1428.446670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.446670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.246670 (E_RNA) where: Base-Base interactions energy: -875.094 where: short stacking energy: -330.545 Base-Backbone interact. energy: 1.997 local terms energy: -377.149849 where: bonds (distance) C4'-P energy: -68.489 bonds (distance) P-C4' energy: -71.976 flat angles C4'-P-C4' energy: -76.060 flat angles P-C4'-P energy: -58.753 tors. eta vs tors. theta energy: -101.873 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1393.585590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.585590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.185590 (E_RNA) where: Base-Base interactions energy: -874.820 where: short stacking energy: -347.006 Base-Backbone interact. energy: -1.432 local terms energy: -340.933671 where: bonds (distance) C4'-P energy: -61.178 bonds (distance) P-C4' energy: -63.578 flat angles C4'-P-C4' energy: -71.405 flat angles P-C4'-P energy: -47.097 tors. eta vs tors. theta energy: -97.675 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1363.460702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.460702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.060702 (E_RNA) where: Base-Base interactions energy: -831.227 where: short stacking energy: -335.482 Base-Backbone interact. energy: 0.392 local terms energy: -356.225116 where: bonds (distance) C4'-P energy: -65.518 bonds (distance) P-C4' energy: -70.108 flat angles C4'-P-C4' energy: -77.023 flat angles P-C4'-P energy: -45.829 tors. eta vs tors. theta energy: -97.747 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1215.510543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.510543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.310543 (E_RNA) where: Base-Base interactions energy: -734.105 where: short stacking energy: -292.840 Base-Backbone interact. energy: 8.043 local terms energy: -338.248394 where: bonds (distance) C4'-P energy: -71.769 bonds (distance) P-C4' energy: -64.332 flat angles C4'-P-C4' energy: -72.986 flat angles P-C4'-P energy: -42.937 tors. eta vs tors. theta energy: -86.225 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1214.322938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.322938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.722938 (E_RNA) where: Base-Base interactions energy: -713.272 where: short stacking energy: -277.038 Base-Backbone interact. energy: -0.500 local terms energy: -325.950644 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -65.392 flat angles C4'-P-C4' energy: -71.814 flat angles P-C4'-P energy: -47.257 tors. eta vs tors. theta energy: -90.335 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1098.965533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.965533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.365533 (E_RNA) where: Base-Base interactions energy: -676.095 where: short stacking energy: -270.978 Base-Backbone interact. energy: -2.216 local terms energy: -282.054002 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -69.044 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -69.196 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1058.614843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.614843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.014843 (E_RNA) where: Base-Base interactions energy: -604.735 where: short stacking energy: -247.659 Base-Backbone interact. energy: -0.584 local terms energy: -278.695837 where: bonds (distance) C4'-P energy: -54.759 bonds (distance) P-C4' energy: -64.413 flat angles C4'-P-C4' energy: -58.151 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -62.463 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1028.740410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.740410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.140410 (E_RNA) where: Base-Base interactions energy: -608.075 where: short stacking energy: -246.941 Base-Backbone interact. energy: -0.468 local terms energy: -254.597286 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -60.438 flat angles C4'-P-C4' energy: -69.048 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -55.042 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -967.256197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.256197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.856197 (E_RNA) where: Base-Base interactions energy: -534.729 where: short stacking energy: -222.879 Base-Backbone interact. energy: -1.944 local terms energy: -254.183672 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -63.949 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -957.839976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.839976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.439976 (E_RNA) where: Base-Base interactions energy: -536.841 where: short stacking energy: -237.008 Base-Backbone interact. energy: -2.097 local terms energy: -242.501489 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -64.144 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1429.846563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.846563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.446563 (E_RNA) where: Base-Base interactions energy: -882.277 where: short stacking energy: -362.841 Base-Backbone interact. energy: -1.494 local terms energy: -369.675193 where: bonds (distance) C4'-P energy: -74.776 bonds (distance) P-C4' energy: -65.642 flat angles C4'-P-C4' energy: -70.176 flat angles P-C4'-P energy: -54.796 tors. eta vs tors. theta energy: -104.285 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1410.060524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.060524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.060524 (E_RNA) where: Base-Base interactions energy: -875.635 where: short stacking energy: -342.024 Base-Backbone interact. energy: -1.738 local terms energy: -352.686671 where: bonds (distance) C4'-P energy: -66.664 bonds (distance) P-C4' energy: -62.747 flat angles C4'-P-C4' energy: -70.532 flat angles P-C4'-P energy: -52.344 tors. eta vs tors. theta energy: -100.399 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1363.739112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.739112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.539112 (E_RNA) where: Base-Base interactions energy: -817.701 where: short stacking energy: -340.657 Base-Backbone interact. energy: 0.922 local terms energy: -368.760699 where: bonds (distance) C4'-P energy: -72.634 bonds (distance) P-C4' energy: -71.788 flat angles C4'-P-C4' energy: -78.270 flat angles P-C4'-P energy: -51.833 tors. eta vs tors. theta energy: -94.236 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1209.463609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.463609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.663609 (E_RNA) where: Base-Base interactions energy: -747.566 where: short stacking energy: -305.963 Base-Backbone interact. energy: -1.615 local terms energy: -314.482838 where: bonds (distance) C4'-P energy: -56.352 bonds (distance) P-C4' energy: -69.646 flat angles C4'-P-C4' energy: -63.231 flat angles P-C4'-P energy: -42.524 tors. eta vs tors. theta energy: -82.730 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1199.487193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.487193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.487193 (E_RNA) where: Base-Base interactions energy: -688.753 where: short stacking energy: -293.567 Base-Backbone interact. energy: -1.093 local terms energy: -338.641824 where: bonds (distance) C4'-P energy: -54.779 bonds (distance) P-C4' energy: -74.530 flat angles C4'-P-C4' energy: -62.061 flat angles P-C4'-P energy: -56.898 tors. eta vs tors. theta energy: -90.374 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1095.778941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.778941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.978941 (E_RNA) where: Base-Base interactions energy: -670.485 where: short stacking energy: -288.509 Base-Backbone interact. energy: -0.733 local terms energy: -287.761384 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -65.137 flat angles C4'-P-C4' energy: -63.383 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -78.196 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1064.966983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.966983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.166983 (E_RNA) where: Base-Base interactions energy: -611.756 where: short stacking energy: -259.084 Base-Backbone interact. energy: -0.350 local terms energy: -280.061379 where: bonds (distance) C4'-P energy: -55.756 bonds (distance) P-C4' energy: -69.208 flat angles C4'-P-C4' energy: -61.765 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -55.408 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1040.180251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.180251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.980251 (E_RNA) where: Base-Base interactions energy: -582.752 where: short stacking energy: -220.725 Base-Backbone interact. energy: -0.889 local terms energy: -278.339228 where: bonds (distance) C4'-P energy: -57.968 bonds (distance) P-C4' energy: -73.469 flat angles C4'-P-C4' energy: -60.146 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -985.087905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.087905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.687905 (E_RNA) where: Base-Base interactions energy: -583.363 where: short stacking energy: -226.004 Base-Backbone interact. energy: 3.683 local terms energy: -238.008004 where: bonds (distance) C4'-P energy: -52.883 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -916.786462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.786462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.386462 (E_RNA) where: Base-Base interactions energy: -509.691 where: short stacking energy: -207.928 Base-Backbone interact. energy: -2.256 local terms energy: -228.439558 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -61.397 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1429.389154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.389154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.989154 (E_RNA) where: Base-Base interactions energy: -904.921 where: short stacking energy: -366.571 Base-Backbone interact. energy: -1.205 local terms energy: -346.862522 where: bonds (distance) C4'-P energy: -55.586 bonds (distance) P-C4' energy: -59.455 flat angles C4'-P-C4' energy: -80.563 flat angles P-C4'-P energy: -49.338 tors. eta vs tors. theta energy: -101.920 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1412.447475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.447475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.447475 (E_RNA) where: Base-Base interactions energy: -855.325 where: short stacking energy: -328.858 Base-Backbone interact. energy: 0.286 local terms energy: -377.408847 where: bonds (distance) C4'-P energy: -68.528 bonds (distance) P-C4' energy: -72.425 flat angles C4'-P-C4' energy: -79.844 flat angles P-C4'-P energy: -55.429 tors. eta vs tors. theta energy: -101.183 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1331.504165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.504165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.504165 (E_RNA) where: Base-Base interactions energy: -796.311 where: short stacking energy: -327.561 Base-Backbone interact. energy: 1.614 local terms energy: -356.807810 where: bonds (distance) C4'-P energy: -68.030 bonds (distance) P-C4' energy: -71.284 flat angles C4'-P-C4' energy: -76.793 flat angles P-C4'-P energy: -52.491 tors. eta vs tors. theta energy: -88.210 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1212.954441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.954441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.754441 (E_RNA) where: Base-Base interactions energy: -702.023 where: short stacking energy: -296.518 Base-Backbone interact. energy: -0.547 local terms energy: -332.184917 where: bonds (distance) C4'-P energy: -67.469 bonds (distance) P-C4' energy: -68.623 flat angles C4'-P-C4' energy: -62.636 flat angles P-C4'-P energy: -43.677 tors. eta vs tors. theta energy: -89.780 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1223.915541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.915541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.315541 (E_RNA) where: Base-Base interactions energy: -736.225 where: short stacking energy: -303.941 Base-Backbone interact. energy: -1.546 local terms energy: -338.544970 where: bonds (distance) C4'-P energy: -74.229 bonds (distance) P-C4' energy: -64.630 flat angles C4'-P-C4' energy: -67.345 flat angles P-C4'-P energy: -45.439 tors. eta vs tors. theta energy: -86.902 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1132.194856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.194856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.394856 (E_RNA) where: Base-Base interactions energy: -648.251 where: short stacking energy: -271.684 Base-Backbone interact. energy: -0.852 local terms energy: -310.292122 where: bonds (distance) C4'-P energy: -61.517 bonds (distance) P-C4' energy: -62.680 flat angles C4'-P-C4' energy: -71.807 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -73.014 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1071.221174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.221174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.021174 (E_RNA) where: Base-Base interactions energy: -654.799 where: short stacking energy: -262.617 Base-Backbone interact. energy: 5.224 local terms energy: -279.446269 where: bonds (distance) C4'-P energy: -57.376 bonds (distance) P-C4' energy: -54.147 flat angles C4'-P-C4' energy: -71.933 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -60.703 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1042.819101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.819101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.819101 (E_RNA) where: Base-Base interactions energy: -597.854 where: short stacking energy: -245.684 Base-Backbone interact. energy: 1.179 local terms energy: -275.143965 where: bonds (distance) C4'-P energy: -58.637 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -60.375 flat angles P-C4'-P energy: -41.371 tors. eta vs tors. theta energy: -63.197 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -996.209655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.209655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.609655 (E_RNA) where: Base-Base interactions energy: -562.911 where: short stacking energy: -228.202 Base-Backbone interact. energy: -1.651 local terms energy: -257.047752 where: bonds (distance) C4'-P energy: -61.525 bonds (distance) P-C4' energy: -59.087 flat angles C4'-P-C4' energy: -58.529 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -59.644 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -944.694658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.694658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.894658 (E_RNA) where: Base-Base interactions energy: -532.288 where: short stacking energy: -228.113 Base-Backbone interact. energy: 3.211 local terms energy: -242.818473 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1413.479004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.479004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.479004 (E_RNA) where: Base-Base interactions energy: -861.846 where: short stacking energy: -330.641 Base-Backbone interact. energy: -1.629 local terms energy: -370.003888 where: bonds (distance) C4'-P energy: -72.091 bonds (distance) P-C4' energy: -62.889 flat angles C4'-P-C4' energy: -79.516 flat angles P-C4'-P energy: -56.698 tors. eta vs tors. theta energy: -98.810 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1399.926009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.926009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.326009 (E_RNA) where: Base-Base interactions energy: -853.218 where: short stacking energy: -336.186 Base-Backbone interact. energy: -0.561 local terms energy: -371.547167 where: bonds (distance) C4'-P energy: -73.589 bonds (distance) P-C4' energy: -64.315 flat angles C4'-P-C4' energy: -79.481 flat angles P-C4'-P energy: -52.582 tors. eta vs tors. theta energy: -101.580 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1321.661514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.661514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.661514 (E_RNA) where: Base-Base interactions energy: -814.347 where: short stacking energy: -322.549 Base-Backbone interact. energy: 0.498 local terms energy: -327.812430 where: bonds (distance) C4'-P energy: -55.127 bonds (distance) P-C4' energy: -64.665 flat angles C4'-P-C4' energy: -74.321 flat angles P-C4'-P energy: -53.033 tors. eta vs tors. theta energy: -80.666 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1230.567021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.567021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.167021 (E_RNA) where: Base-Base interactions energy: -722.981 where: short stacking energy: -307.927 Base-Backbone interact. energy: 1.195 local terms energy: -332.381031 where: bonds (distance) C4'-P energy: -62.269 bonds (distance) P-C4' energy: -72.713 flat angles C4'-P-C4' energy: -70.265 flat angles P-C4'-P energy: -44.667 tors. eta vs tors. theta energy: -82.466 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1187.391278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.391278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.191278 (E_RNA) where: Base-Base interactions energy: -729.356 where: short stacking energy: -275.933 Base-Backbone interact. energy: 1.413 local terms energy: -308.248052 where: bonds (distance) C4'-P energy: -64.023 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -67.078 flat angles P-C4'-P energy: -47.196 tors. eta vs tors. theta energy: -78.418 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1116.399554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.399554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.999554 (E_RNA) where: Base-Base interactions energy: -631.194 where: short stacking energy: -277.298 Base-Backbone interact. energy: -1.200 local terms energy: -307.605475 where: bonds (distance) C4'-P energy: -62.038 bonds (distance) P-C4' energy: -69.130 flat angles C4'-P-C4' energy: -71.148 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -71.770 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1053.089314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.089314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.689314 (E_RNA) where: Base-Base interactions energy: -631.238 where: short stacking energy: -260.069 Base-Backbone interact. energy: 1.390 local terms energy: -282.841138 where: bonds (distance) C4'-P energy: -61.980 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -59.859 flat angles P-C4'-P energy: -43.368 tors. eta vs tors. theta energy: -67.382 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1047.817222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.817222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.417222 (E_RNA) where: Base-Base interactions energy: -577.206 where: short stacking energy: -247.250 Base-Backbone interact. energy: 2.475 local terms energy: -296.686447 where: bonds (distance) C4'-P energy: -57.511 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -67.780 flat angles P-C4'-P energy: -46.304 tors. eta vs tors. theta energy: -71.247 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1011.546071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.546071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.346071 (E_RNA) where: Base-Base interactions energy: -564.366 where: short stacking energy: -227.686 Base-Backbone interact. energy: 0.816 local terms energy: -269.795853 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -70.264 flat angles C4'-P-C4' energy: -63.303 flat angles P-C4'-P energy: -38.087 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -899.664098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.664098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.864098 (E_RNA) where: Base-Base interactions energy: -504.792 where: short stacking energy: -213.053 Base-Backbone interact. energy: -0.043 local terms energy: -222.028705 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -58.080 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1398.028689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.028689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.428689 (E_RNA) where: Base-Base interactions energy: -864.973 where: short stacking energy: -358.116 Base-Backbone interact. energy: -0.863 local terms energy: -357.592022 where: bonds (distance) C4'-P energy: -71.790 bonds (distance) P-C4' energy: -71.496 flat angles C4'-P-C4' energy: -78.145 flat angles P-C4'-P energy: -43.221 tors. eta vs tors. theta energy: -92.941 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1417.462481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.462481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.062481 (E_RNA) where: Base-Base interactions energy: -855.034 where: short stacking energy: -342.677 Base-Backbone interact. energy: -1.969 local terms energy: -384.059830 where: bonds (distance) C4'-P energy: -77.098 bonds (distance) P-C4' energy: -73.856 flat angles C4'-P-C4' energy: -74.910 flat angles P-C4'-P energy: -47.549 tors. eta vs tors. theta energy: -110.647 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1325.271608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.271608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.871608 (E_RNA) where: Base-Base interactions energy: -803.496 where: short stacking energy: -314.593 Base-Backbone interact. energy: -1.281 local terms energy: -344.094275 where: bonds (distance) C4'-P energy: -68.123 bonds (distance) P-C4' energy: -75.470 flat angles C4'-P-C4' energy: -68.864 flat angles P-C4'-P energy: -44.994 tors. eta vs tors. theta energy: -86.644 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1230.935668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.935668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.535668 (E_RNA) where: Base-Base interactions energy: -723.039 where: short stacking energy: -292.445 Base-Backbone interact. energy: -0.592 local terms energy: -330.904795 where: bonds (distance) C4'-P energy: -57.778 bonds (distance) P-C4' energy: -57.536 flat angles C4'-P-C4' energy: -74.679 flat angles P-C4'-P energy: -49.275 tors. eta vs tors. theta energy: -91.637 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1185.134693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.134693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.734693 (E_RNA) where: Base-Base interactions energy: -723.584 where: short stacking energy: -295.029 Base-Backbone interact. energy: -2.786 local terms energy: -309.364395 where: bonds (distance) C4'-P energy: -55.724 bonds (distance) P-C4' energy: -60.710 flat angles C4'-P-C4' energy: -59.080 flat angles P-C4'-P energy: -53.334 tors. eta vs tors. theta energy: -80.517 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1110.489001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.489001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.289001 (E_RNA) where: Base-Base interactions energy: -633.500 where: short stacking energy: -265.901 Base-Backbone interact. energy: -0.614 local terms energy: -298.175478 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -68.548 flat angles C4'-P-C4' energy: -64.289 flat angles P-C4'-P energy: -55.043 tors. eta vs tors. theta energy: -61.036 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1056.868186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.868186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.468186 (E_RNA) where: Base-Base interactions energy: -638.833 where: short stacking energy: -244.986 Base-Backbone interact. energy: -1.769 local terms energy: -275.866467 where: bonds (distance) C4'-P energy: -56.545 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -62.347 flat angles P-C4'-P energy: -41.563 tors. eta vs tors. theta energy: -59.734 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1022.279833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.279833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.479833 (E_RNA) where: Base-Base interactions energy: -567.814 where: short stacking energy: -227.671 Base-Backbone interact. energy: 0.060 local terms energy: -281.725458 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -62.301 flat angles C4'-P-C4' energy: -63.965 flat angles P-C4'-P energy: -44.482 tors. eta vs tors. theta energy: -63.676 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1033.885597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.885597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.485597 (E_RNA) where: Base-Base interactions energy: -578.498 where: short stacking energy: -250.876 Base-Backbone interact. energy: 2.699 local terms energy: -281.686894 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -59.123 flat angles C4'-P-C4' energy: -66.766 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -69.979 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -930.253589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.253589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.653589 (E_RNA) where: Base-Base interactions energy: -498.355 where: short stacking energy: -201.211 Base-Backbone interact. energy: -1.807 local terms energy: -255.492170 where: bonds (distance) C4'-P energy: -54.785 bonds (distance) P-C4' energy: -61.840 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -43.155 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1458.602793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.602793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.202793 (E_RNA) where: Base-Base interactions energy: -904.485 where: short stacking energy: -359.397 Base-Backbone interact. energy: -0.888 local terms energy: -376.830415 where: bonds (distance) C4'-P energy: -70.363 bonds (distance) P-C4' energy: -61.233 flat angles C4'-P-C4' energy: -77.694 flat angles P-C4'-P energy: -56.249 tors. eta vs tors. theta energy: -111.292 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1381.972571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.972571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.772571 (E_RNA) where: Base-Base interactions energy: -844.627 where: short stacking energy: -334.144 Base-Backbone interact. energy: 1.072 local terms energy: -369.217201 where: bonds (distance) C4'-P energy: -66.625 bonds (distance) P-C4' energy: -72.583 flat angles C4'-P-C4' energy: -78.130 flat angles P-C4'-P energy: -53.420 tors. eta vs tors. theta energy: -98.460 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1347.027539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.027539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.827539 (E_RNA) where: Base-Base interactions energy: -827.212 where: short stacking energy: -332.764 Base-Backbone interact. energy: -1.753 local terms energy: -339.862621 where: bonds (distance) C4'-P energy: -53.801 bonds (distance) P-C4' energy: -76.484 flat angles C4'-P-C4' energy: -74.763 flat angles P-C4'-P energy: -47.310 tors. eta vs tors. theta energy: -87.506 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1245.215107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.215107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.415107 (E_RNA) where: Base-Base interactions energy: -739.396 where: short stacking energy: -305.558 Base-Backbone interact. energy: -0.754 local terms energy: -332.265159 where: bonds (distance) C4'-P energy: -67.984 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -73.880 flat angles P-C4'-P energy: -44.325 tors. eta vs tors. theta energy: -90.478 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1188.043386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.043386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.443386 (E_RNA) where: Base-Base interactions energy: -717.403 where: short stacking energy: -273.552 Base-Backbone interact. energy: 0.327 local terms energy: -323.366645 where: bonds (distance) C4'-P energy: -66.992 bonds (distance) P-C4' energy: -65.813 flat angles C4'-P-C4' energy: -66.904 flat angles P-C4'-P energy: -44.205 tors. eta vs tors. theta energy: -79.452 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1120.658598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.658598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.058598 (E_RNA) where: Base-Base interactions energy: -651.387 where: short stacking energy: -281.017 Base-Backbone interact. energy: 1.424 local terms energy: -305.095727 where: bonds (distance) C4'-P energy: -58.954 bonds (distance) P-C4' energy: -59.366 flat angles C4'-P-C4' energy: -70.685 flat angles P-C4'-P energy: -46.301 tors. eta vs tors. theta energy: -69.790 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1049.736099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.736099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.336099 (E_RNA) where: Base-Base interactions energy: -611.187 where: short stacking energy: -246.334 Base-Backbone interact. energy: -0.310 local terms energy: -297.839198 where: bonds (distance) C4'-P energy: -56.562 bonds (distance) P-C4' energy: -64.952 flat angles C4'-P-C4' energy: -66.981 flat angles P-C4'-P energy: -40.662 tors. eta vs tors. theta energy: -68.683 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1048.777400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.777400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.177400 (E_RNA) where: Base-Base interactions energy: -580.834 where: short stacking energy: -234.073 Base-Backbone interact. energy: -1.342 local terms energy: -292.001554 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -69.641 flat angles C4'-P-C4' energy: -73.234 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -55.855 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -998.905218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.905218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.505218 (E_RNA) where: Base-Base interactions energy: -573.946 where: short stacking energy: -228.063 Base-Backbone interact. energy: -3.588 local terms energy: -244.971174 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -67.159 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -924.497190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.497190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.297190 (E_RNA) where: Base-Base interactions energy: -494.605 where: short stacking energy: -189.526 Base-Backbone interact. energy: 0.630 local terms energy: -252.322468 where: bonds (distance) C4'-P energy: -53.853 bonds (distance) P-C4' energy: -66.207 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1439.308112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.308112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.108112 (E_RNA) where: Base-Base interactions energy: -870.230 where: short stacking energy: -349.216 Base-Backbone interact. energy: -1.416 local terms energy: -389.462362 where: bonds (distance) C4'-P energy: -70.569 bonds (distance) P-C4' energy: -75.797 flat angles C4'-P-C4' energy: -84.110 flat angles P-C4'-P energy: -53.682 tors. eta vs tors. theta energy: -105.303 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1393.144107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.144107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.144107 (E_RNA) where: Base-Base interactions energy: -853.168 where: short stacking energy: -351.615 Base-Backbone interact. energy: 1.522 local terms energy: -370.497938 where: bonds (distance) C4'-P energy: -58.329 bonds (distance) P-C4' energy: -73.738 flat angles C4'-P-C4' energy: -83.096 flat angles P-C4'-P energy: -53.677 tors. eta vs tors. theta energy: -101.658 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1337.992174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.992174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.992174 (E_RNA) where: Base-Base interactions energy: -819.889 where: short stacking energy: -342.859 Base-Backbone interact. energy: -1.571 local terms energy: -345.532124 where: bonds (distance) C4'-P energy: -62.591 bonds (distance) P-C4' energy: -67.775 flat angles C4'-P-C4' energy: -74.310 flat angles P-C4'-P energy: -49.052 tors. eta vs tors. theta energy: -91.805 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1244.655733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.655733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.055733 (E_RNA) where: Base-Base interactions energy: -743.276 where: short stacking energy: -295.280 Base-Backbone interact. energy: -2.323 local terms energy: -324.455868 where: bonds (distance) C4'-P energy: -61.365 bonds (distance) P-C4' energy: -67.368 flat angles C4'-P-C4' energy: -64.104 flat angles P-C4'-P energy: -45.435 tors. eta vs tors. theta energy: -86.183 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1205.167472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.167472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.967472 (E_RNA) where: Base-Base interactions energy: -732.798 where: short stacking energy: -284.819 Base-Backbone interact. energy: 1.937 local terms energy: -323.106710 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -69.202 flat angles C4'-P-C4' energy: -76.196 flat angles P-C4'-P energy: -48.540 tors. eta vs tors. theta energy: -81.640 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1126.827530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.827530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.627530 (E_RNA) where: Base-Base interactions energy: -654.122 where: short stacking energy: -276.394 Base-Backbone interact. energy: 0.041 local terms energy: -294.545971 where: bonds (distance) C4'-P energy: -52.857 bonds (distance) P-C4' energy: -63.148 flat angles C4'-P-C4' energy: -66.404 flat angles P-C4'-P energy: -45.860 tors. eta vs tors. theta energy: -66.277 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1048.521819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.521819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.121819 (E_RNA) where: Base-Base interactions energy: -617.924 where: short stacking energy: -254.991 Base-Backbone interact. energy: 0.922 local terms energy: -291.119520 where: bonds (distance) C4'-P energy: -64.579 bonds (distance) P-C4' energy: -69.923 flat angles C4'-P-C4' energy: -59.219 flat angles P-C4'-P energy: -38.564 tors. eta vs tors. theta energy: -58.835 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1033.533541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.533541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.133541 (E_RNA) where: Base-Base interactions energy: -573.122 where: short stacking energy: -238.581 Base-Backbone interact. energy: 1.633 local terms energy: -285.644960 where: bonds (distance) C4'-P energy: -59.069 bonds (distance) P-C4' energy: -61.277 flat angles C4'-P-C4' energy: -67.211 flat angles P-C4'-P energy: -45.707 tors. eta vs tors. theta energy: -52.381 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1023.587903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.587903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.987903 (E_RNA) where: Base-Base interactions energy: -571.973 where: short stacking energy: -234.162 Base-Backbone interact. energy: 1.390 local terms energy: -278.405102 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -65.240 flat angles C4'-P-C4' energy: -63.262 flat angles P-C4'-P energy: -43.815 tors. eta vs tors. theta energy: -60.844 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -937.609201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.609201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.209201 (E_RNA) where: Base-Base interactions energy: -521.189 where: short stacking energy: -208.108 Base-Backbone interact. energy: -0.366 local terms energy: -248.654326 where: bonds (distance) C4'-P energy: -62.904 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -42.854 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1430.928384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.928384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.928384 (E_RNA) where: Base-Base interactions energy: -873.714 where: short stacking energy: -355.230 Base-Backbone interact. energy: 0.437 local terms energy: -377.650962 where: bonds (distance) C4'-P energy: -75.703 bonds (distance) P-C4' energy: -81.500 flat angles C4'-P-C4' energy: -81.547 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -103.174 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1387.170413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.170413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.170413 (E_RNA) where: Base-Base interactions energy: -841.387 where: short stacking energy: -351.583 Base-Backbone interact. energy: 0.413 local terms energy: -366.196333 where: bonds (distance) C4'-P energy: -64.062 bonds (distance) P-C4' energy: -67.233 flat angles C4'-P-C4' energy: -82.654 flat angles P-C4'-P energy: -53.753 tors. eta vs tors. theta energy: -98.494 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1358.161096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.161096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.161096 (E_RNA) where: Base-Base interactions energy: -845.257 where: short stacking energy: -341.529 Base-Backbone interact. energy: 0.637 local terms energy: -342.541559 where: bonds (distance) C4'-P energy: -63.635 bonds (distance) P-C4' energy: -70.177 flat angles C4'-P-C4' energy: -75.482 flat angles P-C4'-P energy: -44.560 tors. eta vs tors. theta energy: -88.688 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1245.044104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.044104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.644104 (E_RNA) where: Base-Base interactions energy: -750.870 where: short stacking energy: -298.676 Base-Backbone interact. energy: 1.035 local terms energy: -318.809047 where: bonds (distance) C4'-P energy: -61.212 bonds (distance) P-C4' energy: -69.123 flat angles C4'-P-C4' energy: -58.787 flat angles P-C4'-P energy: -48.812 tors. eta vs tors. theta energy: -80.874 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1219.741659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.741659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.741659 (E_RNA) where: Base-Base interactions energy: -749.514 where: short stacking energy: -285.490 Base-Backbone interact. energy: -2.387 local terms energy: -323.841454 where: bonds (distance) C4'-P energy: -53.088 bonds (distance) P-C4' energy: -64.051 flat angles C4'-P-C4' energy: -71.986 flat angles P-C4'-P energy: -49.008 tors. eta vs tors. theta energy: -85.708 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1152.197415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.197415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.597415 (E_RNA) where: Base-Base interactions energy: -671.570 where: short stacking energy: -274.697 Base-Backbone interact. energy: 0.700 local terms energy: -306.727396 where: bonds (distance) C4'-P energy: -56.834 bonds (distance) P-C4' energy: -64.924 flat angles C4'-P-C4' energy: -67.952 flat angles P-C4'-P energy: -40.651 tors. eta vs tors. theta energy: -76.366 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1048.765443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.765443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.765443 (E_RNA) where: Base-Base interactions energy: -623.066 where: short stacking energy: -245.429 Base-Backbone interact. energy: -2.746 local terms energy: -278.954152 where: bonds (distance) C4'-P energy: -67.602 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -70.615 flat angles P-C4'-P energy: -45.221 tors. eta vs tors. theta energy: -55.552 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1006.330885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.330885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.930885 (E_RNA) where: Base-Base interactions energy: -581.567 where: short stacking energy: -239.250 Base-Backbone interact. energy: 0.169 local terms energy: -257.533164 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -53.875 flat angles P-C4'-P energy: -42.244 tors. eta vs tors. theta energy: -61.365 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1034.139746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.139746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.939746 (E_RNA) where: Base-Base interactions energy: -581.662 where: short stacking energy: -232.643 Base-Backbone interact. energy: -0.771 local terms energy: -273.506954 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -67.641 flat angles P-C4'-P energy: -51.767 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -937.687573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.687573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.087573 (E_RNA) where: Base-Base interactions energy: -508.717 where: short stacking energy: -208.244 Base-Backbone interact. energy: 0.918 local terms energy: -264.287645 where: bonds (distance) C4'-P energy: -56.895 bonds (distance) P-C4' energy: -66.019 flat angles C4'-P-C4' energy: -53.146 flat angles P-C4'-P energy: -41.316 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1433.780103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.780103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.380103 (E_RNA) where: Base-Base interactions energy: -872.286 where: short stacking energy: -338.635 Base-Backbone interact. energy: 0.395 local terms energy: -385.489912 where: bonds (distance) C4'-P energy: -75.053 bonds (distance) P-C4' energy: -70.153 flat angles C4'-P-C4' energy: -80.563 flat angles P-C4'-P energy: -56.846 tors. eta vs tors. theta energy: -102.874 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1404.423428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.423428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.023428 (E_RNA) where: Base-Base interactions energy: -869.666 where: short stacking energy: -361.154 Base-Backbone interact. energy: -0.527 local terms energy: -357.830280 where: bonds (distance) C4'-P energy: -67.353 bonds (distance) P-C4' energy: -60.610 flat angles C4'-P-C4' energy: -78.780 flat angles P-C4'-P energy: -52.345 tors. eta vs tors. theta energy: -98.742 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1334.616609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.616609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.816609 (E_RNA) where: Base-Base interactions energy: -822.361 where: short stacking energy: -335.591 Base-Backbone interact. energy: 0.854 local terms energy: -340.309525 where: bonds (distance) C4'-P energy: -65.121 bonds (distance) P-C4' energy: -62.006 flat angles C4'-P-C4' energy: -75.813 flat angles P-C4'-P energy: -43.031 tors. eta vs tors. theta energy: -94.339 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1247.331859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.331859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.731859 (E_RNA) where: Base-Base interactions energy: -735.318 where: short stacking energy: -289.212 Base-Backbone interact. energy: 0.408 local terms energy: -337.821051 where: bonds (distance) C4'-P energy: -72.761 bonds (distance) P-C4' energy: -63.290 flat angles C4'-P-C4' energy: -69.384 flat angles P-C4'-P energy: -46.208 tors. eta vs tors. theta energy: -86.177 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1186.838798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.838798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.238798 (E_RNA) where: Base-Base interactions energy: -703.864 where: short stacking energy: -282.242 Base-Backbone interact. energy: 0.074 local terms energy: -344.448025 where: bonds (distance) C4'-P energy: -62.868 bonds (distance) P-C4' energy: -63.622 flat angles C4'-P-C4' energy: -71.145 flat angles P-C4'-P energy: -53.703 tors. eta vs tors. theta energy: -93.110 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1163.364882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.364882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.764882 (E_RNA) where: Base-Base interactions energy: -668.742 where: short stacking energy: -283.533 Base-Backbone interact. energy: -0.779 local terms energy: -319.243216 where: bonds (distance) C4'-P energy: -57.691 bonds (distance) P-C4' energy: -59.458 flat angles C4'-P-C4' energy: -74.305 flat angles P-C4'-P energy: -51.568 tors. eta vs tors. theta energy: -76.221 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1065.014000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.014000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.214000 (E_RNA) where: Base-Base interactions energy: -639.077 where: short stacking energy: -242.211 Base-Backbone interact. energy: -0.577 local terms energy: -279.559891 where: bonds (distance) C4'-P energy: -61.648 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -72.975 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -62.364 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1028.993166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.993166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.793166 (E_RNA) where: Base-Base interactions energy: -569.059 where: short stacking energy: -236.743 Base-Backbone interact. energy: 0.565 local terms energy: -282.299063 where: bonds (distance) C4'-P energy: -56.668 bonds (distance) P-C4' energy: -59.891 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -47.218 tors. eta vs tors. theta energy: -65.715 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -992.005434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.005434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.805434 (E_RNA) where: Base-Base interactions energy: -555.106 where: short stacking energy: -211.777 Base-Backbone interact. energy: -1.796 local terms energy: -256.904131 where: bonds (distance) C4'-P energy: -59.802 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -64.179 flat angles P-C4'-P energy: -45.895 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -918.322725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.322725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.722725 (E_RNA) where: Base-Base interactions energy: -506.168 where: short stacking energy: -209.381 Base-Backbone interact. energy: 1.720 local terms energy: -239.275111 where: bonds (distance) C4'-P energy: -62.845 bonds (distance) P-C4' energy: -50.919 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1435.207504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.207504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.007504 (E_RNA) where: Base-Base interactions energy: -893.584 where: short stacking energy: -364.048 Base-Backbone interact. energy: 1.625 local terms energy: -365.048376 where: bonds (distance) C4'-P energy: -67.493 bonds (distance) P-C4' energy: -67.093 flat angles C4'-P-C4' energy: -81.250 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -109.371 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1385.594724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.594724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.194724 (E_RNA) where: Base-Base interactions energy: -853.334 where: short stacking energy: -343.008 Base-Backbone interact. energy: 0.993 local terms energy: -356.854549 where: bonds (distance) C4'-P energy: -69.574 bonds (distance) P-C4' energy: -66.357 flat angles C4'-P-C4' energy: -77.144 flat angles P-C4'-P energy: -47.283 tors. eta vs tors. theta energy: -96.496 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1351.216063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.216063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.816063 (E_RNA) where: Base-Base interactions energy: -823.537 where: short stacking energy: -309.040 Base-Backbone interact. energy: 0.550 local terms energy: -351.828653 where: bonds (distance) C4'-P energy: -71.393 bonds (distance) P-C4' energy: -69.097 flat angles C4'-P-C4' energy: -78.940 flat angles P-C4'-P energy: -49.134 tors. eta vs tors. theta energy: -83.265 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1240.153748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.153748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.953748 (E_RNA) where: Base-Base interactions energy: -736.352 where: short stacking energy: -308.679 Base-Backbone interact. energy: -2.374 local terms energy: -323.227154 where: bonds (distance) C4'-P energy: -56.281 bonds (distance) P-C4' energy: -58.292 flat angles C4'-P-C4' energy: -70.883 flat angles P-C4'-P energy: -53.047 tors. eta vs tors. theta energy: -84.724 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1234.106808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.106808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.706808 (E_RNA) where: Base-Base interactions energy: -762.955 where: short stacking energy: -306.717 Base-Backbone interact. energy: -1.407 local terms energy: -320.345051 where: bonds (distance) C4'-P energy: -67.351 bonds (distance) P-C4' energy: -57.830 flat angles C4'-P-C4' energy: -62.869 flat angles P-C4'-P energy: -48.613 tors. eta vs tors. theta energy: -83.682 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1137.641370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.641370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.241370 (E_RNA) where: Base-Base interactions energy: -671.872 where: short stacking energy: -280.301 Base-Backbone interact. energy: -0.911 local terms energy: -288.458401 where: bonds (distance) C4'-P energy: -52.517 bonds (distance) P-C4' energy: -60.458 flat angles C4'-P-C4' energy: -65.461 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -71.934 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1065.125590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.125590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.325590 (E_RNA) where: Base-Base interactions energy: -595.655 where: short stacking energy: -243.641 Base-Backbone interact. energy: -1.233 local terms energy: -295.438108 where: bonds (distance) C4'-P energy: -74.082 bonds (distance) P-C4' energy: -61.805 flat angles C4'-P-C4' energy: -60.653 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -59.952 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1015.868284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.868284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.668284 (E_RNA) where: Base-Base interactions energy: -614.710 where: short stacking energy: -247.813 Base-Backbone interact. energy: -0.816 local terms energy: -249.142616 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -59.784 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -56.358 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1006.320035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.320035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.920035 (E_RNA) where: Base-Base interactions energy: -548.197 where: short stacking energy: -221.523 Base-Backbone interact. energy: -0.099 local terms energy: -281.624253 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -69.158 flat angles C4'-P-C4' energy: -62.463 flat angles P-C4'-P energy: -44.826 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -932.917038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.917038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.517038 (E_RNA) where: Base-Base interactions energy: -500.830 where: short stacking energy: -194.580 Base-Backbone interact. energy: -1.838 local terms energy: -262.848601 where: bonds (distance) C4'-P energy: -65.841 bonds (distance) P-C4' energy: -66.775 flat angles C4'-P-C4' energy: -60.651 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1419.535877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.535877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.135877 (E_RNA) where: Base-Base interactions energy: -879.841 where: short stacking energy: -344.883 Base-Backbone interact. energy: 1.233 local terms energy: -364.528446 where: bonds (distance) C4'-P energy: -71.265 bonds (distance) P-C4' energy: -66.149 flat angles C4'-P-C4' energy: -69.326 flat angles P-C4'-P energy: -54.358 tors. eta vs tors. theta energy: -103.429 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1377.040036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.040036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.440036 (E_RNA) where: Base-Base interactions energy: -845.809 where: short stacking energy: -325.905 Base-Backbone interact. energy: 4.662 local terms energy: -361.293028 where: bonds (distance) C4'-P energy: -75.215 bonds (distance) P-C4' energy: -74.843 flat angles C4'-P-C4' energy: -73.872 flat angles P-C4'-P energy: -52.479 tors. eta vs tors. theta energy: -84.884 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1357.297944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.297944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.097944 (E_RNA) where: Base-Base interactions energy: -844.258 where: short stacking energy: -335.807 Base-Backbone interact. energy: 4.527 local terms energy: -339.367062 where: bonds (distance) C4'-P energy: -60.462 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -79.203 flat angles P-C4'-P energy: -52.061 tors. eta vs tors. theta energy: -92.203 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1221.175358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.175358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.575358 (E_RNA) where: Base-Base interactions energy: -731.339 where: short stacking energy: -315.675 Base-Backbone interact. energy: -0.244 local terms energy: -314.992398 where: bonds (distance) C4'-P energy: -66.933 bonds (distance) P-C4' energy: -55.550 flat angles C4'-P-C4' energy: -66.574 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -86.480 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1197.727978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.727978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.327978 (E_RNA) where: Base-Base interactions energy: -722.046 where: short stacking energy: -292.565 Base-Backbone interact. energy: -0.495 local terms energy: -325.786848 where: bonds (distance) C4'-P energy: -57.701 bonds (distance) P-C4' energy: -68.424 flat angles C4'-P-C4' energy: -69.486 flat angles P-C4'-P energy: -51.487 tors. eta vs tors. theta energy: -78.689 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1086.643533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.643533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.243533 (E_RNA) where: Base-Base interactions energy: -613.607 where: short stacking energy: -258.626 Base-Backbone interact. energy: -3.835 local terms energy: -292.802253 where: bonds (distance) C4'-P energy: -66.357 bonds (distance) P-C4' energy: -61.778 flat angles C4'-P-C4' energy: -60.763 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -65.730 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1078.118160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.118160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.718160 (E_RNA) where: Base-Base interactions energy: -616.461 where: short stacking energy: -245.848 Base-Backbone interact. energy: -1.371 local terms energy: -283.886168 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -69.133 flat angles C4'-P-C4' energy: -67.690 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -56.914 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1039.862868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.862868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.462868 (E_RNA) where: Base-Base interactions energy: -575.298 where: short stacking energy: -237.344 Base-Backbone interact. energy: -1.557 local terms energy: -286.607658 where: bonds (distance) C4'-P energy: -74.308 bonds (distance) P-C4' energy: -56.074 flat angles C4'-P-C4' energy: -58.421 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -59.206 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -991.892775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.892775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.892775 (E_RNA) where: Base-Base interactions energy: -612.972 where: short stacking energy: -230.286 Base-Backbone interact. energy: -1.261 local terms energy: -233.659778 where: bonds (distance) C4'-P energy: -58.811 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -54.245 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -916.394711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.394711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.994711 (E_RNA) where: Base-Base interactions energy: -492.012 where: short stacking energy: -187.365 Base-Backbone interact. energy: -1.339 local terms energy: -246.642813 where: bonds (distance) C4'-P energy: -57.743 bonds (distance) P-C4' energy: -68.111 flat angles C4'-P-C4' energy: -55.445 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1415.971533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.971533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.771533 (E_RNA) where: Base-Base interactions energy: -868.060 where: short stacking energy: -338.446 Base-Backbone interact. energy: -2.483 local terms energy: -367.228022 where: bonds (distance) C4'-P energy: -65.781 bonds (distance) P-C4' energy: -74.412 flat angles C4'-P-C4' energy: -75.182 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -108.966 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1388.894157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.894157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.694157 (E_RNA) where: Base-Base interactions energy: -875.936 where: short stacking energy: -324.536 Base-Backbone interact. energy: -0.335 local terms energy: -334.423379 where: bonds (distance) C4'-P energy: -55.078 bonds (distance) P-C4' energy: -69.032 flat angles C4'-P-C4' energy: -68.932 flat angles P-C4'-P energy: -47.153 tors. eta vs tors. theta energy: -94.229 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1348.451595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.451595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.851595 (E_RNA) where: Base-Base interactions energy: -824.323 where: short stacking energy: -337.618 Base-Backbone interact. energy: -1.511 local terms energy: -348.017891 where: bonds (distance) C4'-P energy: -60.067 bonds (distance) P-C4' energy: -66.900 flat angles C4'-P-C4' energy: -73.953 flat angles P-C4'-P energy: -46.621 tors. eta vs tors. theta energy: -100.477 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1239.725826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.725826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.325826 (E_RNA) where: Base-Base interactions energy: -745.300 where: short stacking energy: -299.133 Base-Backbone interact. energy: -1.396 local terms energy: -325.629718 where: bonds (distance) C4'-P energy: -74.660 bonds (distance) P-C4' energy: -65.578 flat angles C4'-P-C4' energy: -63.613 flat angles P-C4'-P energy: -40.716 tors. eta vs tors. theta energy: -81.063 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1186.384106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.384106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.984106 (E_RNA) where: Base-Base interactions energy: -729.853 where: short stacking energy: -289.235 Base-Backbone interact. energy: 2.199 local terms energy: -309.330245 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -68.526 flat angles C4'-P-C4' energy: -60.072 flat angles P-C4'-P energy: -49.149 tors. eta vs tors. theta energy: -78.240 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1101.315547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.315547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.715547 (E_RNA) where: Base-Base interactions energy: -636.727 where: short stacking energy: -281.349 Base-Backbone interact. energy: -0.650 local terms energy: -289.338475 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -63.414 flat angles C4'-P-C4' energy: -62.813 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -78.639 Dist. restrs. and SS energy: -174.600 (S_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: 370 Temperature: 1.200000 Total energy: -1134.852953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.852953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.052953 (E_RNA) where: Base-Base interactions energy: -649.813 where: short stacking energy: -264.928 Base-Backbone interact. energy: -1.112 local terms energy: -311.127854 where: bonds (distance) C4'-P energy: -65.147 bonds (distance) P-C4' energy: -59.442 flat angles C4'-P-C4' energy: -64.226 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -83.421 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1037.832940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.832940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.632940 (E_RNA) where: Base-Base interactions energy: -606.652 where: short stacking energy: -256.096 Base-Backbone interact. energy: 1.416 local terms energy: -254.396298 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -64.192 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -58.263 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -987.995136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.995136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.595136 (E_RNA) where: Base-Base interactions energy: -567.323 where: short stacking energy: -214.393 Base-Backbone interact. energy: -1.904 local terms energy: -269.367797 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -54.334 flat angles C4'-P-C4' energy: -64.428 flat angles P-C4'-P energy: -46.839 tors. eta vs tors. theta energy: -53.570 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -911.031246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.031246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.431246 (E_RNA) where: Base-Base interactions energy: -490.753 where: short stacking energy: -194.807 Base-Backbone interact. energy: -1.028 local terms energy: -244.650147 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -66.463 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -56.115 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1427.814837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.814837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.414837 (E_RNA) where: Base-Base interactions energy: -879.525 where: short stacking energy: -333.308 Base-Backbone interact. energy: -2.174 local terms energy: -369.715098 where: bonds (distance) C4'-P energy: -62.000 bonds (distance) P-C4' energy: -69.838 flat angles C4'-P-C4' energy: -77.972 flat angles P-C4'-P energy: -57.037 tors. eta vs tors. theta energy: -102.868 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1382.248309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.248309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.048309 (E_RNA) where: Base-Base interactions energy: -858.328 where: short stacking energy: -319.997 Base-Backbone interact. energy: 4.199 local terms energy: -349.919930 where: bonds (distance) C4'-P energy: -63.457 bonds (distance) P-C4' energy: -75.043 flat angles C4'-P-C4' energy: -72.364 flat angles P-C4'-P energy: -46.258 tors. eta vs tors. theta energy: -92.798 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1358.496560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.496560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.096560 (E_RNA) where: Base-Base interactions energy: -833.494 where: short stacking energy: -338.580 Base-Backbone interact. energy: 0.570 local terms energy: -349.172722 where: bonds (distance) C4'-P energy: -58.535 bonds (distance) P-C4' energy: -64.282 flat angles C4'-P-C4' energy: -75.916 flat angles P-C4'-P energy: -59.616 tors. eta vs tors. theta energy: -90.824 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1225.078799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.078799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.478799 (E_RNA) where: Base-Base interactions energy: -771.466 where: short stacking energy: -318.278 Base-Backbone interact. energy: -1.228 local terms energy: -304.784863 where: bonds (distance) C4'-P energy: -59.370 bonds (distance) P-C4' energy: -61.692 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -46.359 tors. eta vs tors. theta energy: -82.906 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1215.245580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.245580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.645580 (E_RNA) where: Base-Base interactions energy: -724.781 where: short stacking energy: -278.331 Base-Backbone interact. energy: -2.063 local terms energy: -313.801324 where: bonds (distance) C4'-P energy: -60.272 bonds (distance) P-C4' energy: -66.746 flat angles C4'-P-C4' energy: -68.958 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -75.209 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1170.804943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.804943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.404943 (E_RNA) where: Base-Base interactions energy: -686.673 where: short stacking energy: -281.254 Base-Backbone interact. energy: 2.080 local terms energy: -309.811621 where: bonds (distance) C4'-P energy: -53.857 bonds (distance) P-C4' energy: -62.858 flat angles C4'-P-C4' energy: -68.993 flat angles P-C4'-P energy: -49.337 tors. eta vs tors. theta energy: -74.766 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1066.216755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.216755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.616755 (E_RNA) where: Base-Base interactions energy: -593.883 where: short stacking energy: -250.510 Base-Backbone interact. energy: -0.988 local terms energy: -296.745318 where: bonds (distance) C4'-P energy: -54.674 bonds (distance) P-C4' energy: -63.807 flat angles C4'-P-C4' energy: -65.151 flat angles P-C4'-P energy: -43.839 tors. eta vs tors. theta energy: -69.274 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1000.399434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.399434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.199434 (E_RNA) where: Base-Base interactions energy: -553.341 where: short stacking energy: -229.267 Base-Backbone interact. energy: 0.327 local terms energy: -269.185719 where: bonds (distance) C4'-P energy: -55.708 bonds (distance) P-C4' energy: -56.768 flat angles C4'-P-C4' energy: -60.018 flat angles P-C4'-P energy: -39.056 tors. eta vs tors. theta energy: -57.636 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1008.162395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.162395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.562395 (E_RNA) where: Base-Base interactions energy: -576.491 where: short stacking energy: -226.526 Base-Backbone interact. energy: -0.405 local terms energy: -283.666810 where: bonds (distance) C4'-P energy: -52.733 bonds (distance) P-C4' energy: -62.680 flat angles C4'-P-C4' energy: -63.809 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -66.053 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -948.224817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.224817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.424817 (E_RNA) where: Base-Base interactions energy: -524.138 where: short stacking energy: -202.145 Base-Backbone interact. energy: 1.953 local terms energy: -253.240011 where: bonds (distance) C4'-P energy: -53.713 bonds (distance) P-C4' energy: -62.505 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -53.799 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1435.834835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.834835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.634835 (E_RNA) where: Base-Base interactions energy: -888.369 where: short stacking energy: -351.025 Base-Backbone interact. energy: -1.927 local terms energy: -367.338773 where: bonds (distance) C4'-P energy: -66.040 bonds (distance) P-C4' energy: -70.113 flat angles C4'-P-C4' energy: -76.700 flat angles P-C4'-P energy: -46.989 tors. eta vs tors. theta energy: -107.497 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1386.008335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.008335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.608335 (E_RNA) where: Base-Base interactions energy: -851.809 where: short stacking energy: -339.257 Base-Backbone interact. energy: -1.866 local terms energy: -355.932912 where: bonds (distance) C4'-P energy: -68.477 bonds (distance) P-C4' energy: -63.152 flat angles C4'-P-C4' energy: -81.831 flat angles P-C4'-P energy: -46.727 tors. eta vs tors. theta energy: -95.747 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1341.308246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.308246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.908246 (E_RNA) where: Base-Base interactions energy: -828.524 where: short stacking energy: -337.526 Base-Backbone interact. energy: -0.098 local terms energy: -336.286137 where: bonds (distance) C4'-P energy: -58.016 bonds (distance) P-C4' energy: -67.588 flat angles C4'-P-C4' energy: -68.007 flat angles P-C4'-P energy: -52.824 tors. eta vs tors. theta energy: -89.851 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1218.840651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.840651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.240651 (E_RNA) where: Base-Base interactions energy: -739.462 where: short stacking energy: -292.845 Base-Backbone interact. energy: -1.881 local terms energy: -329.897575 where: bonds (distance) C4'-P energy: -64.099 bonds (distance) P-C4' energy: -58.153 flat angles C4'-P-C4' energy: -76.415 flat angles P-C4'-P energy: -43.892 tors. eta vs tors. theta energy: -87.338 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1224.113375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.113375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.913375 (E_RNA) where: Base-Base interactions energy: -729.843 where: short stacking energy: -306.780 Base-Backbone interact. energy: 1.425 local terms energy: -317.495227 where: bonds (distance) C4'-P energy: -60.876 bonds (distance) P-C4' energy: -66.358 flat angles C4'-P-C4' energy: -64.370 flat angles P-C4'-P energy: -42.778 tors. eta vs tors. theta energy: -83.113 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1162.731533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.731533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.531533 (E_RNA) where: Base-Base interactions energy: -710.574 where: short stacking energy: -293.923 Base-Backbone interact. energy: -0.788 local terms energy: -282.168923 where: bonds (distance) C4'-P energy: -69.284 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -59.027 flat angles P-C4'-P energy: -42.678 tors. eta vs tors. theta energy: -77.676 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1047.950007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.950007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.350007 (E_RNA) where: Base-Base interactions energy: -600.266 where: short stacking energy: -238.833 Base-Backbone interact. energy: -2.370 local terms energy: -270.714243 where: bonds (distance) C4'-P energy: -58.005 bonds (distance) P-C4' energy: -63.130 flat angles C4'-P-C4' energy: -65.713 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -53.410 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1051.598496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.598496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.398496 (E_RNA) where: Base-Base interactions energy: -587.560 where: short stacking energy: -250.708 Base-Backbone interact. energy: -0.226 local terms energy: -285.612343 where: bonds (distance) C4'-P energy: -56.124 bonds (distance) P-C4' energy: -58.785 flat angles C4'-P-C4' energy: -57.902 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -75.544 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -983.815605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.815605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.215605 (E_RNA) where: Base-Base interactions energy: -574.639 where: short stacking energy: -234.003 Base-Backbone interact. energy: 0.786 local terms energy: -262.362695 where: bonds (distance) C4'-P energy: -51.921 bonds (distance) P-C4' energy: -59.941 flat angles C4'-P-C4' energy: -58.606 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -57.836 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -971.086667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.086667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.486667 (E_RNA) where: Base-Base interactions energy: -556.439 where: short stacking energy: -230.744 Base-Backbone interact. energy: -0.388 local terms energy: -239.660490 where: bonds (distance) C4'-P energy: -57.998 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -53.343 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1432.941995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.941995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.741995 (E_RNA) where: Base-Base interactions energy: -880.907 where: short stacking energy: -350.382 Base-Backbone interact. energy: -0.620 local terms energy: -373.214803 where: bonds (distance) C4'-P energy: -68.732 bonds (distance) P-C4' energy: -71.626 flat angles C4'-P-C4' energy: -80.957 flat angles P-C4'-P energy: -52.964 tors. eta vs tors. theta energy: -98.937 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1392.651196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.651196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.451196 (E_RNA) where: Base-Base interactions energy: -866.768 where: short stacking energy: -337.092 Base-Backbone interact. energy: -1.949 local terms energy: -345.734654 where: bonds (distance) C4'-P energy: -59.490 bonds (distance) P-C4' energy: -67.566 flat angles C4'-P-C4' energy: -74.871 flat angles P-C4'-P energy: -47.189 tors. eta vs tors. theta energy: -96.619 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1347.343507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.343507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.143507 (E_RNA) where: Base-Base interactions energy: -817.519 where: short stacking energy: -325.615 Base-Backbone interact. energy: -1.376 local terms energy: -350.248411 where: bonds (distance) C4'-P energy: -64.877 bonds (distance) P-C4' energy: -62.258 flat angles C4'-P-C4' energy: -74.501 flat angles P-C4'-P energy: -47.834 tors. eta vs tors. theta energy: -100.779 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1223.669500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.669500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.269500 (E_RNA) where: Base-Base interactions energy: -748.938 where: short stacking energy: -296.950 Base-Backbone interact. energy: -1.182 local terms energy: -324.149552 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -63.631 flat angles C4'-P-C4' energy: -71.523 flat angles P-C4'-P energy: -45.477 tors. eta vs tors. theta energy: -92.329 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1208.314268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.314268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.914268 (E_RNA) where: Base-Base interactions energy: -711.078 where: short stacking energy: -294.359 Base-Backbone interact. energy: -1.818 local terms energy: -319.018740 where: bonds (distance) C4'-P energy: -57.425 bonds (distance) P-C4' energy: -67.064 flat angles C4'-P-C4' energy: -61.680 flat angles P-C4'-P energy: -50.799 tors. eta vs tors. theta energy: -82.052 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1175.471860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.471860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.471860 (E_RNA) where: Base-Base interactions energy: -677.983 where: short stacking energy: -267.967 Base-Backbone interact. energy: -2.001 local terms energy: -315.488173 where: bonds (distance) C4'-P energy: -62.061 bonds (distance) P-C4' energy: -64.458 flat angles C4'-P-C4' energy: -68.083 flat angles P-C4'-P energy: -48.532 tors. eta vs tors. theta energy: -72.354 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1043.610233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.610233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.010233 (E_RNA) where: Base-Base interactions energy: -576.032 where: short stacking energy: -248.505 Base-Backbone interact. energy: 0.335 local terms energy: -293.313322 where: bonds (distance) C4'-P energy: -64.452 bonds (distance) P-C4' energy: -57.909 flat angles C4'-P-C4' energy: -67.704 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -64.789 Dist. restrs. and SS energy: -174.600 (S_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: 373 Temperature: 1.250000 Total energy: -1034.056222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.056222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.056222 (E_RNA) where: Base-Base interactions energy: -575.604 where: short stacking energy: -250.903 Base-Backbone interact. energy: 1.809 local terms energy: -289.261403 where: bonds (distance) C4'-P energy: -66.462 bonds (distance) P-C4' energy: -60.291 flat angles C4'-P-C4' energy: -57.961 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -72.716 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -991.910228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.910228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.910228 (E_RNA) where: Base-Base interactions energy: -556.865 where: short stacking energy: -216.541 Base-Backbone interact. energy: 3.291 local terms energy: -303.335603 where: bonds (distance) C4'-P energy: -63.742 bonds (distance) P-C4' energy: -71.306 flat angles C4'-P-C4' energy: -65.069 flat angles P-C4'-P energy: -49.095 tors. eta vs tors. theta energy: -54.124 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -912.977965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.977965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.977965 (E_RNA) where: Base-Base interactions energy: -516.615 where: short stacking energy: -198.615 Base-Backbone interact. energy: -1.265 local terms energy: -233.097726 where: bonds (distance) C4'-P energy: -52.513 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -60.524 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1424.873491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.873491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.673491 (E_RNA) where: Base-Base interactions energy: -871.348 where: short stacking energy: -350.632 Base-Backbone interact. energy: -2.795 local terms energy: -372.530042 where: bonds (distance) C4'-P energy: -69.688 bonds (distance) P-C4' energy: -73.271 flat angles C4'-P-C4' energy: -74.587 flat angles P-C4'-P energy: -48.971 tors. eta vs tors. theta energy: -106.014 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1386.748620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.748620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.348620 (E_RNA) where: Base-Base interactions energy: -874.463 where: short stacking energy: -330.988 Base-Backbone interact. energy: -0.332 local terms energy: -335.553642 where: bonds (distance) C4'-P energy: -70.727 bonds (distance) P-C4' energy: -60.235 flat angles C4'-P-C4' energy: -74.844 flat angles P-C4'-P energy: -44.600 tors. eta vs tors. theta energy: -85.148 Dist. restrs. and SS energy: -176.400 (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: 374 Temperature: 1.000000 Total energy: -1333.137063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.137063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.937063 (E_RNA) where: Base-Base interactions energy: -796.609 where: short stacking energy: -324.457 Base-Backbone interact. energy: 1.391 local terms energy: -359.719020 where: bonds (distance) C4'-P energy: -65.934 bonds (distance) P-C4' energy: -75.847 flat angles C4'-P-C4' energy: -72.826 flat angles P-C4'-P energy: -50.297 tors. eta vs tors. theta energy: -94.815 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1249.189022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.189022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.789022 (E_RNA) where: Base-Base interactions energy: -767.214 where: short stacking energy: -302.982 Base-Backbone interact. energy: -0.524 local terms energy: -332.050990 where: bonds (distance) C4'-P energy: -68.465 bonds (distance) P-C4' energy: -61.128 flat angles C4'-P-C4' energy: -66.603 flat angles P-C4'-P energy: -46.623 tors. eta vs tors. theta energy: -89.232 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1211.968536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.968536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.768536 (E_RNA) where: Base-Base interactions energy: -697.797 where: short stacking energy: -303.888 Base-Backbone interact. energy: -0.151 local terms energy: -335.821143 where: bonds (distance) C4'-P energy: -64.916 bonds (distance) P-C4' energy: -61.311 flat angles C4'-P-C4' energy: -78.099 flat angles P-C4'-P energy: -54.552 tors. eta vs tors. theta energy: -76.943 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1175.738870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.738870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.338870 (E_RNA) where: Base-Base interactions energy: -693.267 where: short stacking energy: -280.840 Base-Backbone interact. energy: -0.906 local terms energy: -305.165869 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -59.065 flat angles C4'-P-C4' energy: -69.998 flat angles P-C4'-P energy: -43.989 tors. eta vs tors. theta energy: -81.918 Dist. restrs. and SS energy: -176.400 (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: 374 Temperature: 1.200000 Total energy: -1069.778419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.778419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.178419 (E_RNA) where: Base-Base interactions energy: -607.739 where: short stacking energy: -262.389 Base-Backbone interact. energy: -0.098 local terms energy: -287.341737 where: bonds (distance) C4'-P energy: -58.080 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -67.547 flat angles P-C4'-P energy: -41.427 tors. eta vs tors. theta energy: -69.324 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1007.035534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.035534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.635534 (E_RNA) where: Base-Base interactions energy: -555.434 where: short stacking energy: -224.475 Base-Backbone interact. energy: -1.452 local terms energy: -273.749980 where: bonds (distance) C4'-P energy: -53.864 bonds (distance) P-C4' energy: -63.015 flat angles C4'-P-C4' energy: -61.273 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -57.882 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -953.495867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.495867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.295867 (E_RNA) where: Base-Base interactions energy: -545.108 where: short stacking energy: -226.790 Base-Backbone interact. energy: -1.870 local terms energy: -255.318355 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -68.110 flat angles C4'-P-C4' energy: -63.544 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -940.709820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.709820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.509820 (E_RNA) where: Base-Base interactions energy: -501.179 where: short stacking energy: -208.322 Base-Backbone interact. energy: 2.915 local terms energy: -273.245489 where: bonds (distance) C4'-P energy: -51.568 bonds (distance) P-C4' energy: -67.889 flat angles C4'-P-C4' energy: -59.873 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -63.910 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1443.006785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.006785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.606785 (E_RNA) where: Base-Base interactions energy: -899.093 where: short stacking energy: -358.337 Base-Backbone interact. energy: -2.204 local terms energy: -365.309475 where: bonds (distance) C4'-P energy: -58.691 bonds (distance) P-C4' energy: -76.181 flat angles C4'-P-C4' energy: -80.033 flat angles P-C4'-P energy: -47.126 tors. eta vs tors. theta energy: -103.278 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1402.584050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.584050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.784050 (E_RNA) where: Base-Base interactions energy: -880.634 where: short stacking energy: -353.692 Base-Backbone interact. energy: 1.117 local terms energy: -350.267196 where: bonds (distance) C4'-P energy: -64.705 bonds (distance) P-C4' energy: -69.155 flat angles C4'-P-C4' energy: -69.131 flat angles P-C4'-P energy: -44.437 tors. eta vs tors. theta energy: -102.839 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1323.816407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.816407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.816407 (E_RNA) where: Base-Base interactions energy: -812.515 where: short stacking energy: -327.448 Base-Backbone interact. energy: -0.851 local terms energy: -330.450864 where: bonds (distance) C4'-P energy: -49.466 bonds (distance) P-C4' energy: -59.386 flat angles C4'-P-C4' energy: -73.214 flat angles P-C4'-P energy: -59.636 tors. eta vs tors. theta energy: -88.749 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1222.361135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.361135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.961135 (E_RNA) where: Base-Base interactions energy: -739.916 where: short stacking energy: -312.602 Base-Backbone interact. energy: 1.106 local terms energy: -307.151241 where: bonds (distance) C4'-P energy: -54.135 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -68.911 flat angles P-C4'-P energy: -44.200 tors. eta vs tors. theta energy: -85.767 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1177.011658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.011658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.411658 (E_RNA) where: Base-Base interactions energy: -722.912 where: short stacking energy: -282.347 Base-Backbone interact. energy: -2.506 local terms energy: -303.993513 where: bonds (distance) C4'-P energy: -62.808 bonds (distance) P-C4' energy: -58.074 flat angles C4'-P-C4' energy: -70.914 flat angles P-C4'-P energy: -41.956 tors. eta vs tors. theta energy: -70.242 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1158.665921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.665921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.265921 (E_RNA) where: Base-Base interactions energy: -672.633 where: short stacking energy: -263.561 Base-Backbone interact. energy: 1.449 local terms energy: -311.081998 where: bonds (distance) C4'-P energy: -54.439 bonds (distance) P-C4' energy: -64.125 flat angles C4'-P-C4' energy: -71.703 flat angles P-C4'-P energy: -43.514 tors. eta vs tors. theta energy: -77.301 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1067.020253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.020253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.420253 (E_RNA) where: Base-Base interactions energy: -608.258 where: short stacking energy: -262.366 Base-Backbone interact. energy: -0.500 local terms energy: -283.662169 where: bonds (distance) C4'-P energy: -59.271 bonds (distance) P-C4' energy: -63.619 flat angles C4'-P-C4' energy: -58.921 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -66.795 Dist. restrs. and SS energy: -174.600 (S_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: 375 Temperature: 1.250000 Total energy: -989.022965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.022965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.822965 (E_RNA) where: Base-Base interactions energy: -578.935 where: short stacking energy: -227.686 Base-Backbone interact. energy: 0.429 local terms energy: -259.317429 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -70.388 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -52.349 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -994.616376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.616376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.216376 (E_RNA) where: Base-Base interactions energy: -535.199 where: short stacking energy: -235.285 Base-Backbone interact. energy: 2.492 local terms energy: -285.509674 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -61.854 flat angles C4'-P-C4' energy: -75.083 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -62.812 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -896.018526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.018526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.418526 (E_RNA) where: Base-Base interactions energy: -490.847 where: short stacking energy: -208.412 Base-Backbone interact. energy: -1.135 local terms energy: -238.436470 where: bonds (distance) C4'-P energy: -54.204 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1433.629947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.629947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.429947 (E_RNA) where: Base-Base interactions energy: -890.949 where: short stacking energy: -345.332 Base-Backbone interact. energy: -1.123 local terms energy: -372.357508 where: bonds (distance) C4'-P energy: -71.774 bonds (distance) P-C4' energy: -63.728 flat angles C4'-P-C4' energy: -76.187 flat angles P-C4'-P energy: -52.970 tors. eta vs tors. theta energy: -107.698 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1412.044929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.044929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.844929 (E_RNA) where: Base-Base interactions energy: -892.928 where: short stacking energy: -349.824 Base-Backbone interact. energy: 0.532 local terms energy: -341.449478 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -72.183 flat angles C4'-P-C4' energy: -69.479 flat angles P-C4'-P energy: -49.534 tors. eta vs tors. theta energy: -97.977 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1328.714042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.714042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.314042 (E_RNA) where: Base-Base interactions energy: -810.191 where: short stacking energy: -307.341 Base-Backbone interact. energy: -0.623 local terms energy: -341.500960 where: bonds (distance) C4'-P energy: -61.461 bonds (distance) P-C4' energy: -67.350 flat angles C4'-P-C4' energy: -75.417 flat angles P-C4'-P energy: -46.427 tors. eta vs tors. theta energy: -90.846 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1250.837958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.837958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.237958 (E_RNA) where: Base-Base interactions energy: -744.914 where: short stacking energy: -305.144 Base-Backbone interact. energy: -1.407 local terms energy: -329.916208 where: bonds (distance) C4'-P energy: -61.496 bonds (distance) P-C4' energy: -63.792 flat angles C4'-P-C4' energy: -75.098 flat angles P-C4'-P energy: -42.562 tors. eta vs tors. theta energy: -86.969 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1189.345398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.345398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.545398 (E_RNA) where: Base-Base interactions energy: -719.150 where: short stacking energy: -283.267 Base-Backbone interact. energy: -1.224 local terms energy: -323.171492 where: bonds (distance) C4'-P energy: -68.215 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -75.400 flat angles P-C4'-P energy: -51.086 tors. eta vs tors. theta energy: -83.049 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1135.458758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.458758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.058758 (E_RNA) where: Base-Base interactions energy: -672.873 where: short stacking energy: -269.101 Base-Backbone interact. energy: -0.531 local terms energy: -285.655347 where: bonds (distance) C4'-P energy: -58.327 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -42.631 tors. eta vs tors. theta energy: -76.375 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1032.980741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.980741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.780741 (E_RNA) where: Base-Base interactions energy: -573.093 where: short stacking energy: -251.788 Base-Backbone interact. energy: -0.067 local terms energy: -281.620463 where: bonds (distance) C4'-P energy: -57.120 bonds (distance) P-C4' energy: -55.701 flat angles C4'-P-C4' energy: -65.474 flat angles P-C4'-P energy: -39.798 tors. eta vs tors. theta energy: -63.528 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -997.788650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.788650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.388650 (E_RNA) where: Base-Base interactions energy: -570.737 where: short stacking energy: -211.898 Base-Backbone interact. energy: -1.777 local terms energy: -275.874467 where: bonds (distance) C4'-P energy: -58.162 bonds (distance) P-C4' energy: -59.974 flat angles C4'-P-C4' energy: -69.463 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -981.168249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.168249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.168249 (E_RNA) where: Base-Base interactions energy: -541.340 where: short stacking energy: -216.837 Base-Backbone interact. energy: -3.569 local terms energy: -265.259118 where: bonds (distance) C4'-P energy: -52.211 bonds (distance) P-C4' energy: -60.812 flat angles C4'-P-C4' energy: -67.446 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -928.776676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.776676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.576676 (E_RNA) where: Base-Base interactions energy: -531.451 where: short stacking energy: -226.730 Base-Backbone interact. energy: 1.134 local terms energy: -229.259078 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -62.865 flat angles P-C4'-P energy: -42.066 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1435.254835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.254835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.654835 (E_RNA) where: Base-Base interactions energy: -881.889 where: short stacking energy: -351.596 Base-Backbone interact. energy: 0.118 local terms energy: -378.883529 where: bonds (distance) C4'-P energy: -59.454 bonds (distance) P-C4' energy: -76.803 flat angles C4'-P-C4' energy: -74.444 flat angles P-C4'-P energy: -57.845 tors. eta vs tors. theta energy: -110.338 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1407.301791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.301791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.301791 (E_RNA) where: Base-Base interactions energy: -870.166 where: short stacking energy: -339.206 Base-Backbone interact. energy: -2.026 local terms energy: -355.109701 where: bonds (distance) C4'-P energy: -65.885 bonds (distance) P-C4' energy: -75.238 flat angles C4'-P-C4' energy: -71.307 flat angles P-C4'-P energy: -43.757 tors. eta vs tors. theta energy: -98.924 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1348.475884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.475884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.475884 (E_RNA) where: Base-Base interactions energy: -808.786 where: short stacking energy: -331.298 Base-Backbone interact. energy: -1.241 local terms energy: -358.448780 where: bonds (distance) C4'-P energy: -60.730 bonds (distance) P-C4' energy: -67.212 flat angles C4'-P-C4' energy: -82.508 flat angles P-C4'-P energy: -51.068 tors. eta vs tors. theta energy: -96.931 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1245.028721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.028721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.228721 (E_RNA) where: Base-Base interactions energy: -745.070 where: short stacking energy: -307.966 Base-Backbone interact. energy: -2.172 local terms energy: -324.986787 where: bonds (distance) C4'-P energy: -58.666 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -76.253 flat angles P-C4'-P energy: -45.444 tors. eta vs tors. theta energy: -89.660 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1187.186488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.186488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.786488 (E_RNA) where: Base-Base interactions energy: -723.908 where: short stacking energy: -285.246 Base-Backbone interact. energy: 4.148 local terms energy: -318.025589 where: bonds (distance) C4'-P energy: -61.624 bonds (distance) P-C4' energy: -56.255 flat angles C4'-P-C4' energy: -66.362 flat angles P-C4'-P energy: -48.808 tors. eta vs tors. theta energy: -84.977 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1094.270801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.270801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.670801 (E_RNA) where: Base-Base interactions energy: -626.047 where: short stacking energy: -268.507 Base-Backbone interact. energy: -0.624 local terms energy: -293.000482 where: bonds (distance) C4'-P energy: -66.530 bonds (distance) P-C4' energy: -54.505 flat angles C4'-P-C4' energy: -58.538 flat angles P-C4'-P energy: -48.052 tors. eta vs tors. theta energy: -65.375 Dist. restrs. and SS energy: -174.600 (S_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: 377 Temperature: 1.200000 Total energy: -1129.813496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.813496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.413496 (E_RNA) where: Base-Base interactions energy: -664.892 where: short stacking energy: -255.782 Base-Backbone interact. energy: -0.346 local terms energy: -288.175463 where: bonds (distance) C4'-P energy: -56.692 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -63.810 flat angles P-C4'-P energy: -47.539 tors. eta vs tors. theta energy: -68.243 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -987.945409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.945409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.745409 (E_RNA) where: Base-Base interactions energy: -583.475 where: short stacking energy: -239.687 Base-Backbone interact. energy: -0.298 local terms energy: -261.972545 where: bonds (distance) C4'-P energy: -55.974 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -63.345 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -59.422 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -901.745025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.745025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.145025 (E_RNA) where: Base-Base interactions energy: -496.141 where: short stacking energy: -199.544 Base-Backbone interact. energy: -1.892 local terms energy: -238.111853 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -61.728 flat angles C4'-P-C4' energy: -54.959 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -897.314270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.314270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.514270 (E_RNA) where: Base-Base interactions energy: -492.343 where: short stacking energy: -190.767 Base-Backbone interact. energy: 3.161 local terms energy: -244.332918 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -55.528 flat angles C4'-P-C4' energy: -54.436 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1427.278910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.278910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.678910 (E_RNA) where: Base-Base interactions energy: -885.366 where: short stacking energy: -339.113 Base-Backbone interact. energy: -2.522 local terms energy: -364.791195 where: bonds (distance) C4'-P energy: -65.967 bonds (distance) P-C4' energy: -71.636 flat angles C4'-P-C4' energy: -79.510 flat angles P-C4'-P energy: -42.754 tors. eta vs tors. theta energy: -104.925 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1399.960954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.960954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.560954 (E_RNA) where: Base-Base interactions energy: -865.598 where: short stacking energy: -347.530 Base-Backbone interact. energy: -0.568 local terms energy: -357.395215 where: bonds (distance) C4'-P energy: -65.722 bonds (distance) P-C4' energy: -60.194 flat angles C4'-P-C4' energy: -78.358 flat angles P-C4'-P energy: -56.675 tors. eta vs tors. theta energy: -96.446 Dist. restrs. and SS energy: -176.400 (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: 378 Temperature: 1.000000 Total energy: -1321.113822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.113822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.913822 (E_RNA) where: Base-Base interactions energy: -793.310 where: short stacking energy: -316.986 Base-Backbone interact. energy: -1.462 local terms energy: -348.141840 where: bonds (distance) C4'-P energy: -61.790 bonds (distance) P-C4' energy: -63.537 flat angles C4'-P-C4' energy: -74.030 flat angles P-C4'-P energy: -50.093 tors. eta vs tors. theta energy: -98.692 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1219.042665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.042665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.642665 (E_RNA) where: Base-Base interactions energy: -707.173 where: short stacking energy: -292.756 Base-Backbone interact. energy: 1.399 local terms energy: -336.868649 where: bonds (distance) C4'-P energy: -76.022 bonds (distance) P-C4' energy: -59.527 flat angles C4'-P-C4' energy: -73.052 flat angles P-C4'-P energy: -47.189 tors. eta vs tors. theta energy: -81.078 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1192.582220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.582220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.382220 (E_RNA) where: Base-Base interactions energy: -720.890 where: short stacking energy: -297.481 Base-Backbone interact. energy: -1.194 local terms energy: -328.298420 where: bonds (distance) C4'-P energy: -58.170 bonds (distance) P-C4' energy: -72.370 flat angles C4'-P-C4' energy: -71.814 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -83.294 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1103.306488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.306488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.506488 (E_RNA) where: Base-Base interactions energy: -621.813 where: short stacking energy: -266.447 Base-Backbone interact. energy: 1.610 local terms energy: -310.303326 where: bonds (distance) C4'-P energy: -65.053 bonds (distance) P-C4' energy: -56.958 flat angles C4'-P-C4' energy: -64.983 flat angles P-C4'-P energy: -42.714 tors. eta vs tors. theta energy: -80.596 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1121.618385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.618385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.818385 (E_RNA) where: Base-Base interactions energy: -656.073 where: short stacking energy: -270.093 Base-Backbone interact. energy: -0.085 local terms energy: -292.660527 where: bonds (distance) C4'-P energy: -56.048 bonds (distance) P-C4' energy: -56.883 flat angles C4'-P-C4' energy: -69.588 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -71.550 Dist. restrs. and SS energy: -172.800 (S_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: 378 Temperature: 1.250000 Total energy: -1030.408771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.408771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.408771 (E_RNA) where: Base-Base interactions energy: -615.169 where: short stacking energy: -247.362 Base-Backbone interact. energy: 0.941 local terms energy: -272.180874 where: bonds (distance) C4'-P energy: -61.106 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -63.608 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -58.568 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -936.704171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.704171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.704171 (E_RNA) where: Base-Base interactions energy: -521.281 where: short stacking energy: -229.454 Base-Backbone interact. energy: 1.551 local terms energy: -245.973618 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -65.978 flat angles C4'-P-C4' energy: -59.600 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -916.648952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.648952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.048952 (E_RNA) where: Base-Base interactions energy: -513.214 where: short stacking energy: -214.034 Base-Backbone interact. energy: 2.922 local terms energy: -231.756763 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -51.582 flat angles C4'-P-C4' energy: -60.746 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: -174.600 (S_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: 379 Temperature: 0.900000 Total energy: -1439.168102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.168102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.768102 (E_RNA) where: Base-Base interactions energy: -898.050 where: short stacking energy: -356.591 Base-Backbone interact. energy: -1.401 local terms energy: -363.317175 where: bonds (distance) C4'-P energy: -66.791 bonds (distance) P-C4' energy: -65.448 flat angles C4'-P-C4' energy: -72.078 flat angles P-C4'-P energy: -51.678 tors. eta vs tors. theta energy: -107.322 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1395.666241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.666241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.266241 (E_RNA) where: Base-Base interactions energy: -868.322 where: short stacking energy: -342.435 Base-Backbone interact. energy: -0.037 local terms energy: -350.907154 where: bonds (distance) C4'-P energy: -67.345 bonds (distance) P-C4' energy: -74.788 flat angles C4'-P-C4' energy: -77.096 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -92.371 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1334.740380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.740380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.740380 (E_RNA) where: Base-Base interactions energy: -817.134 where: short stacking energy: -319.595 Base-Backbone interact. energy: 0.739 local terms energy: -338.345546 where: bonds (distance) C4'-P energy: -67.181 bonds (distance) P-C4' energy: -61.507 flat angles C4'-P-C4' energy: -66.397 flat angles P-C4'-P energy: -52.510 tors. eta vs tors. theta energy: -90.750 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1211.004095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.004095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.604095 (E_RNA) where: Base-Base interactions energy: -734.351 where: short stacking energy: -272.093 Base-Backbone interact. energy: -2.055 local terms energy: -325.198786 where: bonds (distance) C4'-P energy: -58.281 bonds (distance) P-C4' energy: -68.639 flat angles C4'-P-C4' energy: -70.203 flat angles P-C4'-P energy: -46.424 tors. eta vs tors. theta energy: -81.651 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1210.658389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.658389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.858389 (E_RNA) where: Base-Base interactions energy: -713.700 where: short stacking energy: -307.586 Base-Backbone interact. energy: -1.545 local terms energy: -322.613258 where: bonds (distance) C4'-P energy: -63.897 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -65.289 flat angles P-C4'-P energy: -49.390 tors. eta vs tors. theta energy: -92.757 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1130.169557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.169557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.569557 (E_RNA) where: Base-Base interactions energy: -665.108 where: short stacking energy: -262.487 Base-Backbone interact. energy: -1.351 local terms energy: -289.110994 where: bonds (distance) C4'-P energy: -54.810 bonds (distance) P-C4' energy: -70.199 flat angles C4'-P-C4' energy: -54.875 flat angles P-C4'-P energy: -40.336 tors. eta vs tors. theta energy: -68.892 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1070.951371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.951371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.351371 (E_RNA) where: Base-Base interactions energy: -601.391 where: short stacking energy: -259.741 Base-Backbone interact. energy: -1.554 local terms energy: -293.406280 where: bonds (distance) C4'-P energy: -67.721 bonds (distance) P-C4' energy: -61.961 flat angles C4'-P-C4' energy: -64.104 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -65.217 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -987.055595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.055595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.055595 (E_RNA) where: Base-Base interactions energy: -572.626 where: short stacking energy: -241.292 Base-Backbone interact. energy: -1.750 local terms energy: -268.679069 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -61.955 flat angles C4'-P-C4' energy: -56.943 flat angles P-C4'-P energy: -45.631 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -981.782476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.782476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.982476 (E_RNA) where: Base-Base interactions energy: -529.761 where: short stacking energy: -229.062 Base-Backbone interact. energy: 0.973 local terms energy: -280.194860 where: bonds (distance) C4'-P energy: -53.007 bonds (distance) P-C4' energy: -66.784 flat angles C4'-P-C4' energy: -73.494 flat angles P-C4'-P energy: -46.595 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -915.131082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.131082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.931082 (E_RNA) where: Base-Base interactions energy: -496.002 where: short stacking energy: -199.444 Base-Backbone interact. energy: 0.065 local terms energy: -249.993923 where: bonds (distance) C4'-P energy: -62.894 bonds (distance) P-C4' energy: -62.154 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -48.335 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1431.275730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.275730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.875730 (E_RNA) where: Base-Base interactions energy: -890.186 where: short stacking energy: -363.990 Base-Backbone interact. energy: -1.699 local terms energy: -362.990816 where: bonds (distance) C4'-P energy: -76.087 bonds (distance) P-C4' energy: -57.054 flat angles C4'-P-C4' energy: -76.072 flat angles P-C4'-P energy: -48.202 tors. eta vs tors. theta energy: -105.576 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1398.044580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.044580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.644580 (E_RNA) where: Base-Base interactions energy: -865.209 where: short stacking energy: -346.679 Base-Backbone interact. energy: -4.318 local terms energy: -352.116864 where: bonds (distance) C4'-P energy: -65.821 bonds (distance) P-C4' energy: -62.188 flat angles C4'-P-C4' energy: -79.640 flat angles P-C4'-P energy: -51.764 tors. eta vs tors. theta energy: -92.704 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1329.439901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.439901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.239901 (E_RNA) where: Base-Base interactions energy: -788.511 where: short stacking energy: -330.566 Base-Backbone interact. energy: -1.655 local terms energy: -361.074325 where: bonds (distance) C4'-P energy: -66.022 bonds (distance) P-C4' energy: -75.963 flat angles C4'-P-C4' energy: -73.871 flat angles P-C4'-P energy: -51.307 tors. eta vs tors. theta energy: -93.912 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1211.253038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.253038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.853038 (E_RNA) where: Base-Base interactions energy: -741.458 where: short stacking energy: -293.945 Base-Backbone interact. energy: -1.519 local terms energy: -318.876286 where: bonds (distance) C4'-P energy: -68.098 bonds (distance) P-C4' energy: -67.804 flat angles C4'-P-C4' energy: -59.552 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -84.891 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1218.791292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.791292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.191292 (E_RNA) where: Base-Base interactions energy: -718.602 where: short stacking energy: -302.419 Base-Backbone interact. energy: -2.607 local terms energy: -322.982018 where: bonds (distance) C4'-P energy: -66.767 bonds (distance) P-C4' energy: -63.808 flat angles C4'-P-C4' energy: -69.964 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -79.272 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1111.286597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.286597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.086597 (E_RNA) where: Base-Base interactions energy: -643.156 where: short stacking energy: -263.236 Base-Backbone interact. energy: -0.744 local terms energy: -289.187244 where: bonds (distance) C4'-P energy: -61.662 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -62.852 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -74.623 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1036.252439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.252439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.252439 (E_RNA) where: Base-Base interactions energy: -606.082 where: short stacking energy: -229.982 Base-Backbone interact. energy: 2.048 local terms energy: -288.219203 where: bonds (distance) C4'-P energy: -58.582 bonds (distance) P-C4' energy: -71.481 flat angles C4'-P-C4' energy: -61.390 flat angles P-C4'-P energy: -39.233 tors. eta vs tors. theta energy: -57.534 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1072.977806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.977806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.177806 (E_RNA) where: Base-Base interactions energy: -595.295 where: short stacking energy: -246.839 Base-Backbone interact. energy: -2.237 local terms energy: -302.645759 where: bonds (distance) C4'-P energy: -55.213 bonds (distance) P-C4' energy: -70.003 flat angles C4'-P-C4' energy: -68.190 flat angles P-C4'-P energy: -40.682 tors. eta vs tors. theta energy: -68.557 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -940.912280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.912280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.912280 (E_RNA) where: Base-Base interactions energy: -518.071 where: short stacking energy: -208.697 Base-Backbone interact. energy: -0.064 local terms energy: -251.777535 where: bonds (distance) C4'-P energy: -53.108 bonds (distance) P-C4' energy: -54.253 flat angles C4'-P-C4' energy: -53.940 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -53.723 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -929.483845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.483845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.883845 (E_RNA) where: Base-Base interactions energy: -510.940 where: short stacking energy: -202.562 Base-Backbone interact. energy: -2.320 local terms energy: -241.623833 where: bonds (distance) C4'-P energy: -54.939 bonds (distance) P-C4' energy: -57.271 flat angles C4'-P-C4' energy: -53.669 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1453.129849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.129849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.929849 (E_RNA) where: Base-Base interactions energy: -883.788 where: short stacking energy: -354.957 Base-Backbone interact. energy: -2.124 local terms energy: -389.017047 where: bonds (distance) C4'-P energy: -67.735 bonds (distance) P-C4' energy: -76.967 flat angles C4'-P-C4' energy: -81.593 flat angles P-C4'-P energy: -49.387 tors. eta vs tors. theta energy: -113.335 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1385.656599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.656599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.456599 (E_RNA) where: Base-Base interactions energy: -845.037 where: short stacking energy: -325.567 Base-Backbone interact. energy: -0.462 local terms energy: -361.958153 where: bonds (distance) C4'-P energy: -67.831 bonds (distance) P-C4' energy: -66.348 flat angles C4'-P-C4' energy: -75.150 flat angles P-C4'-P energy: -55.764 tors. eta vs tors. theta energy: -96.867 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1319.436531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.436531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.636531 (E_RNA) where: Base-Base interactions energy: -809.746 where: short stacking energy: -334.293 Base-Backbone interact. energy: 1.026 local terms energy: -337.916547 where: bonds (distance) C4'-P energy: -67.821 bonds (distance) P-C4' energy: -67.177 flat angles C4'-P-C4' energy: -68.807 flat angles P-C4'-P energy: -44.654 tors. eta vs tors. theta energy: -89.458 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1215.845754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.845754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.445754 (E_RNA) where: Base-Base interactions energy: -732.660 where: short stacking energy: -304.532 Base-Backbone interact. energy: -1.851 local terms energy: -304.934208 where: bonds (distance) C4'-P energy: -57.860 bonds (distance) P-C4' energy: -65.767 flat angles C4'-P-C4' energy: -60.900 flat angles P-C4'-P energy: -41.557 tors. eta vs tors. theta energy: -78.850 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1177.903307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.903307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.503307 (E_RNA) where: Base-Base interactions energy: -721.988 where: short stacking energy: -282.383 Base-Backbone interact. energy: -1.709 local terms energy: -304.806475 where: bonds (distance) C4'-P energy: -53.022 bonds (distance) P-C4' energy: -62.874 flat angles C4'-P-C4' energy: -67.234 flat angles P-C4'-P energy: -45.456 tors. eta vs tors. theta energy: -76.221 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1144.319438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.319438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.519438 (E_RNA) where: Base-Base interactions energy: -658.062 where: short stacking energy: -277.466 Base-Backbone interact. energy: -0.729 local terms energy: -312.729280 where: bonds (distance) C4'-P energy: -64.496 bonds (distance) P-C4' energy: -62.404 flat angles C4'-P-C4' energy: -68.169 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -75.803 Dist. restrs. and SS energy: -172.800 (S_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: 381 Temperature: 1.200000 Total energy: -1010.308820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.308820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.108820 (E_RNA) where: Base-Base interactions energy: -582.677 where: short stacking energy: -234.106 Base-Backbone interact. energy: 0.687 local terms energy: -277.118872 where: bonds (distance) C4'-P energy: -49.665 bonds (distance) P-C4' energy: -69.051 flat angles C4'-P-C4' energy: -61.032 flat angles P-C4'-P energy: -44.265 tors. eta vs tors. theta energy: -53.106 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1022.227775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.227775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.427775 (E_RNA) where: Base-Base interactions energy: -565.697 where: short stacking energy: -221.719 Base-Backbone interact. energy: 0.384 local terms energy: -284.114596 where: bonds (distance) C4'-P energy: -58.261 bonds (distance) P-C4' energy: -71.480 flat angles C4'-P-C4' energy: -66.190 flat angles P-C4'-P energy: -41.876 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -977.571585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.571585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.171585 (E_RNA) where: Base-Base interactions energy: -537.678 where: short stacking energy: -227.362 Base-Backbone interact. energy: 2.027 local terms energy: -265.519713 where: bonds (distance) C4'-P energy: -53.086 bonds (distance) P-C4' energy: -63.671 flat angles C4'-P-C4' energy: -60.339 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -54.906 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -933.340264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.340264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.940264 (E_RNA) where: Base-Base interactions energy: -540.613 where: short stacking energy: -218.091 Base-Backbone interact. energy: -0.837 local terms energy: -215.489478 where: bonds (distance) C4'-P energy: -54.661 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1417.855177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.855177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.455177 (E_RNA) where: Base-Base interactions energy: -864.138 where: short stacking energy: -343.253 Base-Backbone interact. energy: -2.243 local terms energy: -375.074397 where: bonds (distance) C4'-P energy: -66.698 bonds (distance) P-C4' energy: -69.484 flat angles C4'-P-C4' energy: -77.041 flat angles P-C4'-P energy: -57.576 tors. eta vs tors. theta energy: -104.275 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1378.558188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.558188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.558188 (E_RNA) where: Base-Base interactions energy: -827.188 where: short stacking energy: -320.211 Base-Backbone interact. energy: -1.222 local terms energy: -370.148790 where: bonds (distance) C4'-P energy: -62.846 bonds (distance) P-C4' energy: -68.881 flat angles C4'-P-C4' energy: -85.773 flat angles P-C4'-P energy: -55.056 tors. eta vs tors. theta energy: -97.594 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1363.546891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.546891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.346891 (E_RNA) where: Base-Base interactions energy: -838.814 where: short stacking energy: -358.248 Base-Backbone interact. energy: -1.584 local terms energy: -344.949292 where: bonds (distance) C4'-P energy: -58.092 bonds (distance) P-C4' energy: -65.190 flat angles C4'-P-C4' energy: -78.690 flat angles P-C4'-P energy: -47.362 tors. eta vs tors. theta energy: -95.616 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1244.344002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.344002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.944002 (E_RNA) where: Base-Base interactions energy: -738.859 where: short stacking energy: -322.400 Base-Backbone interact. energy: -2.269 local terms energy: -326.816248 where: bonds (distance) C4'-P energy: -59.415 bonds (distance) P-C4' energy: -54.481 flat angles C4'-P-C4' energy: -76.546 flat angles P-C4'-P energy: -47.835 tors. eta vs tors. theta energy: -88.539 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1174.493587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.493587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.293587 (E_RNA) where: Base-Base interactions energy: -721.582 where: short stacking energy: -296.503 Base-Backbone interact. energy: -0.604 local terms energy: -301.107594 where: bonds (distance) C4'-P energy: -50.803 bonds (distance) P-C4' energy: -68.227 flat angles C4'-P-C4' energy: -72.806 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -73.851 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1133.776127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.776127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.376127 (E_RNA) where: Base-Base interactions energy: -663.919 where: short stacking energy: -289.097 Base-Backbone interact. energy: -0.370 local terms energy: -293.087487 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -67.198 flat angles P-C4'-P energy: -43.890 tors. eta vs tors. theta energy: -78.581 Dist. restrs. and SS energy: -176.400 (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: 382 Temperature: 1.200000 Total energy: -1034.013061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.013061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.013061 (E_RNA) where: Base-Base interactions energy: -575.651 where: short stacking energy: -241.924 Base-Backbone interact. energy: 0.829 local terms energy: -279.190364 where: bonds (distance) C4'-P energy: -53.471 bonds (distance) P-C4' energy: -59.797 flat angles C4'-P-C4' energy: -70.166 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -55.680 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1015.533852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.533852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.933852 (E_RNA) where: Base-Base interactions energy: -617.454 where: short stacking energy: -251.757 Base-Backbone interact. energy: 8.560 local terms energy: -259.039666 where: bonds (distance) C4'-P energy: -63.290 bonds (distance) P-C4' energy: -53.315 flat angles C4'-P-C4' energy: -56.944 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -949.361625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.361625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.561625 (E_RNA) where: Base-Base interactions energy: -525.787 where: short stacking energy: -199.127 Base-Backbone interact. energy: 0.781 local terms energy: -251.555482 where: bonds (distance) C4'-P energy: -54.438 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -64.843 flat angles P-C4'-P energy: -40.967 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -913.442767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.442767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.042767 (E_RNA) where: Base-Base interactions energy: -508.524 where: short stacking energy: -212.983 Base-Backbone interact. energy: -1.372 local terms energy: -236.147226 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -62.806 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1419.743334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.743334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.743334 (E_RNA) where: Base-Base interactions energy: -863.620 where: short stacking energy: -346.706 Base-Backbone interact. energy: -0.858 local terms energy: -375.265262 where: bonds (distance) C4'-P energy: -65.150 bonds (distance) P-C4' energy: -71.225 flat angles C4'-P-C4' energy: -82.112 flat angles P-C4'-P energy: -53.278 tors. eta vs tors. theta energy: -103.500 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1386.129409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.129409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.529409 (E_RNA) where: Base-Base interactions energy: -859.268 where: short stacking energy: -353.759 Base-Backbone interact. energy: 1.438 local terms energy: -353.699217 where: bonds (distance) C4'-P energy: -70.596 bonds (distance) P-C4' energy: -65.538 flat angles C4'-P-C4' energy: -80.609 flat angles P-C4'-P energy: -45.388 tors. eta vs tors. theta energy: -91.568 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1348.102014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.102014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.902014 (E_RNA) where: Base-Base interactions energy: -800.565 where: short stacking energy: -330.666 Base-Backbone interact. energy: -0.132 local terms energy: -369.205014 where: bonds (distance) C4'-P energy: -76.176 bonds (distance) P-C4' energy: -70.007 flat angles C4'-P-C4' energy: -69.989 flat angles P-C4'-P energy: -49.662 tors. eta vs tors. theta energy: -103.372 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1226.069383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.069383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.669383 (E_RNA) where: Base-Base interactions energy: -750.975 where: short stacking energy: -311.700 Base-Backbone interact. energy: 4.787 local terms energy: -303.481508 where: bonds (distance) C4'-P energy: -58.134 bonds (distance) P-C4' energy: -63.033 flat angles C4'-P-C4' energy: -69.515 flat angles P-C4'-P energy: -39.911 tors. eta vs tors. theta energy: -72.888 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1203.942647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.942647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.742647 (E_RNA) where: Base-Base interactions energy: -737.881 where: short stacking energy: -304.867 Base-Backbone interact. energy: -1.532 local terms energy: -313.329099 where: bonds (distance) C4'-P energy: -65.542 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -67.465 flat angles P-C4'-P energy: -43.052 tors. eta vs tors. theta energy: -84.336 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1136.430385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.430385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.030385 (E_RNA) where: Base-Base interactions energy: -656.320 where: short stacking energy: -268.638 Base-Backbone interact. energy: 0.526 local terms energy: -304.235919 where: bonds (distance) C4'-P energy: -65.106 bonds (distance) P-C4' energy: -61.700 flat angles C4'-P-C4' energy: -70.155 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -71.508 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1022.412144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.412144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.012144 (E_RNA) where: Base-Base interactions energy: -568.112 where: short stacking energy: -228.421 Base-Backbone interact. energy: -0.588 local terms energy: -277.312034 where: bonds (distance) C4'-P energy: -53.253 bonds (distance) P-C4' energy: -61.672 flat angles C4'-P-C4' energy: -64.201 flat angles P-C4'-P energy: -51.938 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -976.711697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.711697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.111697 (E_RNA) where: Base-Base interactions energy: -557.779 where: short stacking energy: -210.860 Base-Backbone interact. energy: 1.207 local terms energy: -272.539014 where: bonds (distance) C4'-P energy: -64.122 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -60.503 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -62.469 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -952.198095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.198095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.198095 (E_RNA) where: Base-Base interactions energy: -532.059 where: short stacking energy: -193.388 Base-Backbone interact. energy: -1.143 local terms energy: -247.995409 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -59.095 flat angles C4'-P-C4' energy: -63.170 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -974.295266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.295266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.695266 (E_RNA) where: Base-Base interactions energy: -534.869 where: short stacking energy: -206.693 Base-Backbone interact. energy: 1.018 local terms energy: -265.843550 where: bonds (distance) C4'-P energy: -68.099 bonds (distance) P-C4' energy: -64.156 flat angles C4'-P-C4' energy: -60.866 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1430.013313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.013313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.213313 (E_RNA) where: Base-Base interactions energy: -874.615 where: short stacking energy: -357.191 Base-Backbone interact. energy: -1.359 local terms energy: -381.238959 where: bonds (distance) C4'-P energy: -75.551 bonds (distance) P-C4' energy: -72.929 flat angles C4'-P-C4' energy: -76.570 flat angles P-C4'-P energy: -45.843 tors. eta vs tors. theta energy: -110.345 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1384.686452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.686452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.486452 (E_RNA) where: Base-Base interactions energy: -843.877 where: short stacking energy: -327.133 Base-Backbone interact. energy: -2.529 local terms energy: -360.081150 where: bonds (distance) C4'-P energy: -69.274 bonds (distance) P-C4' energy: -77.665 flat angles C4'-P-C4' energy: -72.877 flat angles P-C4'-P energy: -45.401 tors. eta vs tors. theta energy: -94.863 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1246.809915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.809915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.609915 (E_RNA) where: Base-Base interactions energy: -715.626 where: short stacking energy: -299.629 Base-Backbone interact. energy: -2.152 local terms energy: -350.831928 where: bonds (distance) C4'-P energy: -69.446 bonds (distance) P-C4' energy: -70.485 flat angles C4'-P-C4' energy: -80.300 flat angles P-C4'-P energy: -47.430 tors. eta vs tors. theta energy: -83.171 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1297.746902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.746902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.546902 (E_RNA) where: Base-Base interactions energy: -787.970 where: short stacking energy: -313.282 Base-Backbone interact. energy: -2.523 local terms energy: -329.053562 where: bonds (distance) C4'-P energy: -63.457 bonds (distance) P-C4' energy: -56.621 flat angles C4'-P-C4' energy: -69.504 flat angles P-C4'-P energy: -43.258 tors. eta vs tors. theta energy: -96.214 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1200.091998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.091998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.691998 (E_RNA) where: Base-Base interactions energy: -736.113 where: short stacking energy: -286.838 Base-Backbone interact. energy: -0.400 local terms energy: -323.178450 where: bonds (distance) C4'-P energy: -69.662 bonds (distance) P-C4' energy: -74.808 flat angles C4'-P-C4' energy: -60.091 flat angles P-C4'-P energy: -43.796 tors. eta vs tors. theta energy: -74.821 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1139.717628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.717628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.317628 (E_RNA) where: Base-Base interactions energy: -658.982 where: short stacking energy: -277.668 Base-Backbone interact. energy: -0.190 local terms energy: -304.145759 where: bonds (distance) C4'-P energy: -54.444 bonds (distance) P-C4' energy: -67.924 flat angles C4'-P-C4' energy: -70.120 flat angles P-C4'-P energy: -42.686 tors. eta vs tors. theta energy: -68.971 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1086.229081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.229081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.029081 (E_RNA) where: Base-Base interactions energy: -613.667 where: short stacking energy: -274.103 Base-Backbone interact. energy: -1.445 local terms energy: -292.917675 where: bonds (distance) C4'-P energy: -58.845 bonds (distance) P-C4' energy: -61.297 flat angles C4'-P-C4' energy: -63.649 flat angles P-C4'-P energy: -44.874 tors. eta vs tors. theta energy: -64.253 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -981.735192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.735192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.935192 (E_RNA) where: Base-Base interactions energy: -577.250 where: short stacking energy: -209.783 Base-Backbone interact. energy: -1.968 local terms energy: -256.716527 where: bonds (distance) C4'-P energy: -55.830 bonds (distance) P-C4' energy: -65.257 flat angles C4'-P-C4' energy: -55.039 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -937.611489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.611489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.611489 (E_RNA) where: Base-Base interactions energy: -496.997 where: short stacking energy: -199.623 Base-Backbone interact. energy: -0.789 local terms energy: -268.825466 where: bonds (distance) C4'-P energy: -61.645 bonds (distance) P-C4' energy: -62.570 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -42.172 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -931.534200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.534200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.334200 (E_RNA) where: Base-Base interactions energy: -533.755 where: short stacking energy: -202.478 Base-Backbone interact. energy: -0.096 local terms energy: -228.482974 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -59.915 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1422.633999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.633999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.433999 (E_RNA) where: Base-Base interactions energy: -868.463 where: short stacking energy: -338.301 Base-Backbone interact. energy: -1.209 local terms energy: -374.762463 where: bonds (distance) C4'-P energy: -75.648 bonds (distance) P-C4' energy: -61.753 flat angles C4'-P-C4' energy: -68.803 flat angles P-C4'-P energy: -59.106 tors. eta vs tors. theta energy: -109.452 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1386.103866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.103866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.903866 (E_RNA) where: Base-Base interactions energy: -856.682 where: short stacking energy: -329.207 Base-Backbone interact. energy: -3.109 local terms energy: -348.112002 where: bonds (distance) C4'-P energy: -60.460 bonds (distance) P-C4' energy: -74.310 flat angles C4'-P-C4' energy: -74.439 flat angles P-C4'-P energy: -48.385 tors. eta vs tors. theta energy: -90.518 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1229.095481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.095481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.095481 (E_RNA) where: Base-Base interactions energy: -705.697 where: short stacking energy: -306.960 Base-Backbone interact. energy: -1.614 local terms energy: -341.784318 where: bonds (distance) C4'-P energy: -74.055 bonds (distance) P-C4' energy: -57.909 flat angles C4'-P-C4' energy: -77.916 flat angles P-C4'-P energy: -49.907 tors. eta vs tors. theta energy: -81.997 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1275.220920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.220920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.020920 (E_RNA) where: Base-Base interactions energy: -774.488 where: short stacking energy: -309.685 Base-Backbone interact. energy: 2.577 local terms energy: -325.109807 where: bonds (distance) C4'-P energy: -56.235 bonds (distance) P-C4' energy: -57.928 flat angles C4'-P-C4' energy: -71.283 flat angles P-C4'-P energy: -46.183 tors. eta vs tors. theta energy: -93.480 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1182.540288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.540288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.140288 (E_RNA) where: Base-Base interactions energy: -725.665 where: short stacking energy: -295.053 Base-Backbone interact. energy: -1.002 local terms energy: -306.473359 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -64.576 flat angles C4'-P-C4' energy: -69.085 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -80.991 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1141.012671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.012671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.612671 (E_RNA) where: Base-Base interactions energy: -645.354 where: short stacking energy: -262.515 Base-Backbone interact. energy: -0.565 local terms energy: -318.693552 where: bonds (distance) C4'-P energy: -74.049 bonds (distance) P-C4' energy: -68.592 flat angles C4'-P-C4' energy: -59.349 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -77.254 Dist. restrs. and SS energy: -176.400 (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: 385 Temperature: 1.200000 Total energy: -1099.403124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.403124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.203124 (E_RNA) where: Base-Base interactions energy: -612.147 where: short stacking energy: -263.860 Base-Backbone interact. energy: 1.605 local terms energy: -310.661165 where: bonds (distance) C4'-P energy: -68.526 bonds (distance) P-C4' energy: -61.892 flat angles C4'-P-C4' energy: -67.325 flat angles P-C4'-P energy: -44.002 tors. eta vs tors. theta energy: -68.916 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1007.993930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.993930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.993930 (E_RNA) where: Base-Base interactions energy: -597.401 where: short stacking energy: -237.948 Base-Backbone interact. energy: 2.358 local terms energy: -268.950863 where: bonds (distance) C4'-P energy: -63.591 bonds (distance) P-C4' energy: -57.037 flat angles C4'-P-C4' energy: -59.332 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -58.713 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -936.374635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.374635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.374635 (E_RNA) where: Base-Base interactions energy: -528.797 where: short stacking energy: -222.939 Base-Backbone interact. energy: 0.179 local terms energy: -236.756962 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -62.288 flat angles C4'-P-C4' energy: -56.616 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -929.810828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.810828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.010828 (E_RNA) where: Base-Base interactions energy: -512.743 where: short stacking energy: -201.425 Base-Backbone interact. energy: 0.671 local terms energy: -244.938772 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -59.483 flat angles P-C4'-P energy: -43.217 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1426.605357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.605357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.205357 (E_RNA) where: Base-Base interactions energy: -881.174 where: short stacking energy: -353.560 Base-Backbone interact. energy: -2.168 local terms energy: -366.862406 where: bonds (distance) C4'-P energy: -72.302 bonds (distance) P-C4' energy: -69.233 flat angles C4'-P-C4' energy: -69.218 flat angles P-C4'-P energy: -47.831 tors. eta vs tors. theta energy: -108.278 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1383.297244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.297244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.097244 (E_RNA) where: Base-Base interactions energy: -874.574 where: short stacking energy: -346.802 Base-Backbone interact. energy: -1.687 local terms energy: -328.835744 where: bonds (distance) C4'-P energy: -62.227 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -73.833 flat angles P-C4'-P energy: -46.584 tors. eta vs tors. theta energy: -94.870 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1330.220744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.220744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.620744 (E_RNA) where: Base-Base interactions energy: -809.532 where: short stacking energy: -327.536 Base-Backbone interact. energy: -1.133 local terms energy: -344.955114 where: bonds (distance) C4'-P energy: -66.214 bonds (distance) P-C4' energy: -68.591 flat angles C4'-P-C4' energy: -70.996 flat angles P-C4'-P energy: -44.280 tors. eta vs tors. theta energy: -94.873 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1222.420407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.420407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.820407 (E_RNA) where: Base-Base interactions energy: -722.840 where: short stacking energy: -300.870 Base-Backbone interact. energy: 0.150 local terms energy: -325.130813 where: bonds (distance) C4'-P energy: -57.281 bonds (distance) P-C4' energy: -63.286 flat angles C4'-P-C4' energy: -69.776 flat angles P-C4'-P energy: -56.715 tors. eta vs tors. theta energy: -78.074 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1188.172486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.172486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.972486 (E_RNA) where: Base-Base interactions energy: -737.337 where: short stacking energy: -285.498 Base-Backbone interact. energy: 2.021 local terms energy: -301.656904 where: bonds (distance) C4'-P energy: -65.191 bonds (distance) P-C4' energy: -69.028 flat angles C4'-P-C4' energy: -56.954 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -70.618 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1144.313242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.313242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.513242 (E_RNA) where: Base-Base interactions energy: -688.946 where: short stacking energy: -265.290 Base-Backbone interact. energy: 0.492 local terms energy: -283.059171 where: bonds (distance) C4'-P energy: -58.467 bonds (distance) P-C4' energy: -66.113 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -49.365 tors. eta vs tors. theta energy: -55.712 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1066.346693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.346693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.746693 (E_RNA) where: Base-Base interactions energy: -610.461 where: short stacking energy: -263.159 Base-Backbone interact. energy: -1.278 local terms energy: -280.007653 where: bonds (distance) C4'-P energy: -54.153 bonds (distance) P-C4' energy: -56.358 flat angles C4'-P-C4' energy: -72.642 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -59.941 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1011.968662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.968662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.368662 (E_RNA) where: Base-Base interactions energy: -589.898 where: short stacking energy: -229.498 Base-Backbone interact. energy: 1.621 local terms energy: -276.090873 where: bonds (distance) C4'-P energy: -51.592 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -77.310 flat angles P-C4'-P energy: -45.245 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -963.456833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.456833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.256833 (E_RNA) where: Base-Base interactions energy: -540.033 where: short stacking energy: -238.288 Base-Backbone interact. energy: 3.799 local terms energy: -258.023247 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -57.580 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -62.014 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -902.652527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.652527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.252527 (E_RNA) where: Base-Base interactions energy: -495.821 where: short stacking energy: -184.517 Base-Backbone interact. energy: 0.749 local terms energy: -231.180888 where: bonds (distance) C4'-P energy: -58.687 bonds (distance) P-C4' energy: -55.836 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1418.546131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.546131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.546131 (E_RNA) where: Base-Base interactions energy: -867.031 where: short stacking energy: -361.546 Base-Backbone interact. energy: -1.362 local terms energy: -370.153000 where: bonds (distance) C4'-P energy: -65.717 bonds (distance) P-C4' energy: -68.830 flat angles C4'-P-C4' energy: -83.961 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -107.869 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1359.670448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.670448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.070448 (E_RNA) where: Base-Base interactions energy: -819.036 where: short stacking energy: -330.846 Base-Backbone interact. energy: -0.315 local terms energy: -365.719401 where: bonds (distance) C4'-P energy: -76.542 bonds (distance) P-C4' energy: -69.533 flat angles C4'-P-C4' energy: -77.447 flat angles P-C4'-P energy: -46.724 tors. eta vs tors. theta energy: -95.473 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1353.636257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.636257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.436257 (E_RNA) where: Base-Base interactions energy: -844.718 where: short stacking energy: -329.358 Base-Backbone interact. energy: 1.452 local terms energy: -332.170129 where: bonds (distance) C4'-P energy: -56.666 bonds (distance) P-C4' energy: -69.696 flat angles C4'-P-C4' energy: -70.552 flat angles P-C4'-P energy: -48.878 tors. eta vs tors. theta energy: -86.379 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1243.788964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.788964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.188964 (E_RNA) where: Base-Base interactions energy: -724.484 where: short stacking energy: -311.404 Base-Backbone interact. energy: -0.841 local terms energy: -343.864559 where: bonds (distance) C4'-P energy: -58.654 bonds (distance) P-C4' energy: -68.634 flat angles C4'-P-C4' energy: -80.533 flat angles P-C4'-P energy: -49.285 tors. eta vs tors. theta energy: -86.758 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1170.374549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.374549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.174549 (E_RNA) where: Base-Base interactions energy: -698.830 where: short stacking energy: -277.072 Base-Backbone interact. energy: 1.797 local terms energy: -322.141298 where: bonds (distance) C4'-P energy: -63.320 bonds (distance) P-C4' energy: -59.810 flat angles C4'-P-C4' energy: -68.803 flat angles P-C4'-P energy: -48.213 tors. eta vs tors. theta energy: -81.995 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1192.796982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.796982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.996982 (E_RNA) where: Base-Base interactions energy: -697.730 where: short stacking energy: -272.406 Base-Backbone interact. energy: -1.097 local terms energy: -321.169813 where: bonds (distance) C4'-P energy: -62.214 bonds (distance) P-C4' energy: -67.353 flat angles C4'-P-C4' energy: -69.077 flat angles P-C4'-P energy: -50.718 tors. eta vs tors. theta energy: -71.808 Dist. restrs. and SS energy: -172.800 (S_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: 387 Temperature: 1.200000 Total energy: -1069.345093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.345093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.945093 (E_RNA) where: Base-Base interactions energy: -588.316 where: short stacking energy: -257.477 Base-Backbone interact. energy: 0.658 local terms energy: -314.286536 where: bonds (distance) C4'-P energy: -56.263 bonds (distance) P-C4' energy: -72.591 flat angles C4'-P-C4' energy: -76.852 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -64.968 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1024.928041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.928041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.328041 (E_RNA) where: Base-Base interactions energy: -578.249 where: short stacking energy: -236.691 Base-Backbone interact. energy: -0.624 local terms energy: -298.455528 where: bonds (distance) C4'-P energy: -58.756 bonds (distance) P-C4' energy: -70.311 flat angles C4'-P-C4' energy: -71.073 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -66.423 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -961.393879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.393879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.993879 (E_RNA) where: Base-Base interactions energy: -524.891 where: short stacking energy: -237.795 Base-Backbone interact. energy: -0.843 local terms energy: -259.259463 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -53.349 flat angles C4'-P-C4' energy: -73.070 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -920.947846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.947846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.547846 (E_RNA) where: Base-Base interactions energy: -486.838 where: short stacking energy: -199.669 Base-Backbone interact. energy: -1.219 local terms energy: -256.491425 where: bonds (distance) C4'-P energy: -56.000 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -65.366 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1379.179256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.179256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.379256 (E_RNA) where: Base-Base interactions energy: -836.478 where: short stacking energy: -342.486 Base-Backbone interact. energy: -3.256 local terms energy: -366.644363 where: bonds (distance) C4'-P energy: -70.984 bonds (distance) P-C4' energy: -63.930 flat angles C4'-P-C4' energy: -80.997 flat angles P-C4'-P energy: -55.112 tors. eta vs tors. theta energy: -95.621 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1415.942969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.942969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.742969 (E_RNA) where: Base-Base interactions energy: -880.360 where: short stacking energy: -347.956 Base-Backbone interact. energy: 4.216 local terms energy: -361.599352 where: bonds (distance) C4'-P energy: -62.673 bonds (distance) P-C4' energy: -70.061 flat angles C4'-P-C4' energy: -71.667 flat angles P-C4'-P energy: -49.681 tors. eta vs tors. theta energy: -107.517 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1361.427273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.427273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.427273 (E_RNA) where: Base-Base interactions energy: -816.668 where: short stacking energy: -327.935 Base-Backbone interact. energy: -0.929 local terms energy: -363.830440 where: bonds (distance) C4'-P energy: -73.764 bonds (distance) P-C4' energy: -75.623 flat angles C4'-P-C4' energy: -70.141 flat angles P-C4'-P energy: -52.686 tors. eta vs tors. theta energy: -91.616 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1212.793309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.793309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.593309 (E_RNA) where: Base-Base interactions energy: -708.446 where: short stacking energy: -292.463 Base-Backbone interact. energy: 3.274 local terms energy: -329.420904 where: bonds (distance) C4'-P energy: -63.208 bonds (distance) P-C4' energy: -66.745 flat angles C4'-P-C4' energy: -77.816 flat angles P-C4'-P energy: -47.111 tors. eta vs tors. theta energy: -74.542 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1208.391611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.391611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.591611 (E_RNA) where: Base-Base interactions energy: -719.340 where: short stacking energy: -286.639 Base-Backbone interact. energy: 3.335 local terms energy: -319.586957 where: bonds (distance) C4'-P energy: -62.239 bonds (distance) P-C4' energy: -60.839 flat angles C4'-P-C4' energy: -80.007 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -85.949 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1165.393127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.393127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.993127 (E_RNA) where: Base-Base interactions energy: -701.042 where: short stacking energy: -277.773 Base-Backbone interact. energy: 0.268 local terms energy: -315.219567 where: bonds (distance) C4'-P energy: -61.068 bonds (distance) P-C4' energy: -61.094 flat angles C4'-P-C4' energy: -67.190 flat angles P-C4'-P energy: -45.764 tors. eta vs tors. theta energy: -80.104 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1050.488989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.488989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.288989 (E_RNA) where: Base-Base interactions energy: -612.899 where: short stacking energy: -248.590 Base-Backbone interact. energy: -0.296 local terms energy: -295.094815 where: bonds (distance) C4'-P energy: -60.194 bonds (distance) P-C4' energy: -57.403 flat angles C4'-P-C4' energy: -69.340 flat angles P-C4'-P energy: -42.208 tors. eta vs tors. theta energy: -65.949 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1039.479895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.479895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.679895 (E_RNA) where: Base-Base interactions energy: -550.472 where: short stacking energy: -241.705 Base-Backbone interact. energy: -1.526 local terms energy: -314.682031 where: bonds (distance) C4'-P energy: -55.472 bonds (distance) P-C4' energy: -55.591 flat angles C4'-P-C4' energy: -79.576 flat angles P-C4'-P energy: -46.432 tors. eta vs tors. theta energy: -77.612 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -962.302673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.302673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.102673 (E_RNA) where: Base-Base interactions energy: -530.357 where: short stacking energy: -216.857 Base-Backbone interact. energy: 0.816 local terms energy: -254.561536 where: bonds (distance) C4'-P energy: -58.490 bonds (distance) P-C4' energy: -62.260 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -58.069 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -937.191245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.191245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.791245 (E_RNA) where: Base-Base interactions energy: -518.176 where: short stacking energy: -226.566 Base-Backbone interact. energy: -1.189 local terms energy: -250.425864 where: bonds (distance) C4'-P energy: -53.343 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -66.223 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1363.822253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.822253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.822253 (E_RNA) where: Base-Base interactions energy: -816.822 where: short stacking energy: -347.627 Base-Backbone interact. energy: -2.282 local terms energy: -364.717669 where: bonds (distance) C4'-P energy: -72.958 bonds (distance) P-C4' energy: -63.032 flat angles C4'-P-C4' energy: -79.214 flat angles P-C4'-P energy: -55.937 tors. eta vs tors. theta energy: -93.576 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1375.870307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.870307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.470307 (E_RNA) where: Base-Base interactions energy: -828.870 where: short stacking energy: -332.282 Base-Backbone interact. energy: -0.558 local terms energy: -370.042499 where: bonds (distance) C4'-P energy: -69.768 bonds (distance) P-C4' energy: -71.787 flat angles C4'-P-C4' energy: -76.035 flat angles P-C4'-P energy: -54.289 tors. eta vs tors. theta energy: -98.163 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1340.024767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.024767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.624767 (E_RNA) where: Base-Base interactions energy: -827.887 where: short stacking energy: -323.146 Base-Backbone interact. energy: -0.553 local terms energy: -335.185062 where: bonds (distance) C4'-P energy: -65.551 bonds (distance) P-C4' energy: -72.685 flat angles C4'-P-C4' energy: -68.494 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -94.040 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1226.625813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.625813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.225813 (E_RNA) where: Base-Base interactions energy: -745.829 where: short stacking energy: -303.979 Base-Backbone interact. energy: 1.650 local terms energy: -306.047107 where: bonds (distance) C4'-P energy: -67.309 bonds (distance) P-C4' energy: -55.226 flat angles C4'-P-C4' energy: -70.721 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -78.619 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1206.082922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.082922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.282922 (E_RNA) where: Base-Base interactions energy: -712.264 where: short stacking energy: -288.961 Base-Backbone interact. energy: 2.249 local terms energy: -323.268039 where: bonds (distance) C4'-P energy: -76.908 bonds (distance) P-C4' energy: -66.626 flat angles C4'-P-C4' energy: -58.207 flat angles P-C4'-P energy: -43.156 tors. eta vs tors. theta energy: -78.371 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1139.747832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.747832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.147832 (E_RNA) where: Base-Base interactions energy: -698.290 where: short stacking energy: -282.856 Base-Backbone interact. energy: -2.310 local terms energy: -291.547822 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -67.746 flat angles C4'-P-C4' energy: -61.345 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -75.477 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1083.922121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.922121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.322121 (E_RNA) where: Base-Base interactions energy: -643.853 where: short stacking energy: -257.270 Base-Backbone interact. energy: 1.187 local terms energy: -293.655848 where: bonds (distance) C4'-P energy: -59.174 bonds (distance) P-C4' energy: -62.070 flat angles C4'-P-C4' energy: -69.257 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -78.972 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1098.962410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.962410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.562410 (E_RNA) where: Base-Base interactions energy: -632.935 where: short stacking energy: -272.469 Base-Backbone interact. energy: -0.298 local terms energy: -289.329253 where: bonds (distance) C4'-P energy: -59.744 bonds (distance) P-C4' energy: -57.874 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -76.009 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -987.630910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.630910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.430910 (E_RNA) where: Base-Base interactions energy: -569.560 where: short stacking energy: -238.352 Base-Backbone interact. energy: 1.742 local terms energy: -241.612481 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -61.477 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -57.654 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -923.799595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.799595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.999595 (E_RNA) where: Base-Base interactions energy: -510.836 where: short stacking energy: -202.488 Base-Backbone interact. energy: -1.009 local terms energy: -239.154521 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -56.681 flat angles C4'-P-C4' energy: -60.598 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1412.758549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.758549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.158549 (E_RNA) where: Base-Base interactions energy: -869.001 where: short stacking energy: -351.306 Base-Backbone interact. energy: -2.113 local terms energy: -367.044893 where: bonds (distance) C4'-P energy: -58.944 bonds (distance) P-C4' energy: -69.294 flat angles C4'-P-C4' energy: -78.727 flat angles P-C4'-P energy: -56.977 tors. eta vs tors. theta energy: -103.103 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1366.043153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.043153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.443153 (E_RNA) where: Base-Base interactions energy: -825.946 where: short stacking energy: -363.083 Base-Backbone interact. energy: -0.709 local terms energy: -364.788846 where: bonds (distance) C4'-P energy: -69.415 bonds (distance) P-C4' energy: -70.497 flat angles C4'-P-C4' energy: -76.457 flat angles P-C4'-P energy: -44.335 tors. eta vs tors. theta energy: -104.085 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1343.838940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.838940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.238940 (E_RNA) where: Base-Base interactions energy: -814.480 where: short stacking energy: -318.166 Base-Backbone interact. energy: 3.162 local terms energy: -357.920178 where: bonds (distance) C4'-P energy: -73.027 bonds (distance) P-C4' energy: -70.927 flat angles C4'-P-C4' energy: -72.789 flat angles P-C4'-P energy: -48.738 tors. eta vs tors. theta energy: -92.439 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1261.498242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.498242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.098242 (E_RNA) where: Base-Base interactions energy: -748.185 where: short stacking energy: -275.278 Base-Backbone interact. energy: -1.890 local terms energy: -335.023248 where: bonds (distance) C4'-P energy: -73.977 bonds (distance) P-C4' energy: -65.828 flat angles C4'-P-C4' energy: -71.444 flat angles P-C4'-P energy: -44.040 tors. eta vs tors. theta energy: -79.734 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1190.263691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.263691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.263691 (E_RNA) where: Base-Base interactions energy: -728.545 where: short stacking energy: -282.536 Base-Backbone interact. energy: 2.657 local terms energy: -284.376388 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -59.782 flat angles C4'-P-C4' energy: -63.482 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -68.678 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1122.587420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.587420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.187420 (E_RNA) where: Base-Base interactions energy: -673.340 where: short stacking energy: -264.842 Base-Backbone interact. energy: -2.838 local terms energy: -297.009111 where: bonds (distance) C4'-P energy: -53.769 bonds (distance) P-C4' energy: -60.926 flat angles C4'-P-C4' energy: -62.175 flat angles P-C4'-P energy: -49.225 tors. eta vs tors. theta energy: -70.915 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1049.208825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.208825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.608825 (E_RNA) where: Base-Base interactions energy: -619.078 where: short stacking energy: -241.657 Base-Backbone interact. energy: -1.326 local terms energy: -281.204272 where: bonds (distance) C4'-P energy: -59.737 bonds (distance) P-C4' energy: -55.897 flat angles C4'-P-C4' energy: -63.248 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -71.167 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1031.619274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.619274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.019274 (E_RNA) where: Base-Base interactions energy: -593.824 where: short stacking energy: -248.521 Base-Backbone interact. energy: 2.962 local terms energy: -266.157016 where: bonds (distance) C4'-P energy: -54.661 bonds (distance) P-C4' energy: -56.788 flat angles C4'-P-C4' energy: -56.377 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -68.317 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -980.265942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.265942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.665942 (E_RNA) where: Base-Base interactions energy: -538.247 where: short stacking energy: -234.327 Base-Backbone interact. energy: -0.060 local terms energy: -267.358787 where: bonds (distance) C4'-P energy: -64.008 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -45.810 tors. eta vs tors. theta energy: -58.585 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -947.605891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.605891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.005891 (E_RNA) where: Base-Base interactions energy: -524.183 where: short stacking energy: -213.693 Base-Backbone interact. energy: -0.039 local terms energy: -248.783940 where: bonds (distance) C4'-P energy: -54.176 bonds (distance) P-C4' energy: -66.626 flat angles C4'-P-C4' energy: -61.003 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1411.826363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.826363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.426363 (E_RNA) where: Base-Base interactions energy: -860.120 where: short stacking energy: -332.200 Base-Backbone interact. energy: -2.615 local terms energy: -372.691657 where: bonds (distance) C4'-P energy: -62.993 bonds (distance) P-C4' energy: -81.644 flat angles C4'-P-C4' energy: -77.168 flat angles P-C4'-P energy: -51.465 tors. eta vs tors. theta energy: -99.421 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1380.295492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.295492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.695492 (E_RNA) where: Base-Base interactions energy: -868.948 where: short stacking energy: -351.865 Base-Backbone interact. energy: -0.962 local terms energy: -335.785799 where: bonds (distance) C4'-P energy: -57.581 bonds (distance) P-C4' energy: -66.699 flat angles C4'-P-C4' energy: -70.279 flat angles P-C4'-P energy: -45.331 tors. eta vs tors. theta energy: -95.895 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1326.975654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.975654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.375654 (E_RNA) where: Base-Base interactions energy: -799.486 where: short stacking energy: -340.157 Base-Backbone interact. energy: -2.635 local terms energy: -350.254332 where: bonds (distance) C4'-P energy: -64.971 bonds (distance) P-C4' energy: -66.494 flat angles C4'-P-C4' energy: -76.728 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -100.665 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1263.048871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.048871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.248871 (E_RNA) where: Base-Base interactions energy: -770.471 where: short stacking energy: -293.265 Base-Backbone interact. energy: -1.226 local terms energy: -318.551884 where: bonds (distance) C4'-P energy: -63.806 bonds (distance) P-C4' energy: -63.873 flat angles C4'-P-C4' energy: -63.786 flat angles P-C4'-P energy: -44.372 tors. eta vs tors. theta energy: -82.716 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1195.698539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.698539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.498539 (E_RNA) where: Base-Base interactions energy: -684.122 where: short stacking energy: -270.857 Base-Backbone interact. energy: -2.136 local terms energy: -331.240536 where: bonds (distance) C4'-P energy: -71.163 bonds (distance) P-C4' energy: -58.531 flat angles C4'-P-C4' energy: -70.528 flat angles P-C4'-P energy: -55.675 tors. eta vs tors. theta energy: -75.344 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1115.181932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.181932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.381932 (E_RNA) where: Base-Base interactions energy: -659.581 where: short stacking energy: -270.093 Base-Backbone interact. energy: 4.060 local terms energy: -313.861646 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -62.080 flat angles C4'-P-C4' energy: -68.639 flat angles P-C4'-P energy: -56.220 tors. eta vs tors. theta energy: -70.116 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1076.927343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.927343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.327343 (E_RNA) where: Base-Base interactions energy: -626.616 where: short stacking energy: -259.744 Base-Backbone interact. energy: -0.645 local terms energy: -302.065645 where: bonds (distance) C4'-P energy: -56.228 bonds (distance) P-C4' energy: -57.767 flat angles C4'-P-C4' energy: -74.059 flat angles P-C4'-P energy: -44.848 tors. eta vs tors. theta energy: -69.164 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -977.924159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.924159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.524159 (E_RNA) where: Base-Base interactions energy: -543.884 where: short stacking energy: -220.339 Base-Backbone interact. energy: -0.796 local terms energy: -256.844339 where: bonds (distance) C4'-P energy: -66.000 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1022.283419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.283419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.283419 (E_RNA) where: Base-Base interactions energy: -572.117 where: short stacking energy: -241.765 Base-Backbone interact. energy: -0.991 local terms energy: -269.175594 where: bonds (distance) C4'-P energy: -55.501 bonds (distance) P-C4' energy: -56.135 flat angles C4'-P-C4' energy: -69.635 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -912.903126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.903126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.703126 (E_RNA) where: Base-Base interactions energy: -504.387 where: short stacking energy: -201.724 Base-Backbone interact. energy: 1.211 local terms energy: -240.527055 where: bonds (distance) C4'-P energy: -54.553 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -56.407 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1415.996400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.996400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.796400 (E_RNA) where: Base-Base interactions energy: -883.635 where: short stacking energy: -338.708 Base-Backbone interact. energy: -2.152 local terms energy: -352.009468 where: bonds (distance) C4'-P energy: -70.165 bonds (distance) P-C4' energy: -53.748 flat angles C4'-P-C4' energy: -74.451 flat angles P-C4'-P energy: -52.991 tors. eta vs tors. theta energy: -100.654 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1377.135920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.135920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.735920 (E_RNA) where: Base-Base interactions energy: -848.037 where: short stacking energy: -341.961 Base-Backbone interact. energy: -0.893 local terms energy: -351.806164 where: bonds (distance) C4'-P energy: -58.399 bonds (distance) P-C4' energy: -68.367 flat angles C4'-P-C4' energy: -84.004 flat angles P-C4'-P energy: -46.098 tors. eta vs tors. theta energy: -94.938 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1325.236115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.236115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.836115 (E_RNA) where: Base-Base interactions energy: -787.275 where: short stacking energy: -345.125 Base-Backbone interact. energy: -1.053 local terms energy: -360.507500 where: bonds (distance) C4'-P energy: -70.284 bonds (distance) P-C4' energy: -61.914 flat angles C4'-P-C4' energy: -73.925 flat angles P-C4'-P energy: -58.180 tors. eta vs tors. theta energy: -96.204 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1265.462780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.462780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.662780 (E_RNA) where: Base-Base interactions energy: -763.460 where: short stacking energy: -299.360 Base-Backbone interact. energy: 2.362 local terms energy: -331.564256 where: bonds (distance) C4'-P energy: -66.039 bonds (distance) P-C4' energy: -56.362 flat angles C4'-P-C4' energy: -69.549 flat angles P-C4'-P energy: -59.957 tors. eta vs tors. theta energy: -79.657 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1149.907600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.907600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.707600 (E_RNA) where: Base-Base interactions energy: -712.752 where: short stacking energy: -257.364 Base-Backbone interact. energy: -0.143 local terms energy: -294.812223 where: bonds (distance) C4'-P energy: -61.325 bonds (distance) P-C4' energy: -56.865 flat angles C4'-P-C4' energy: -69.545 flat angles P-C4'-P energy: -46.228 tors. eta vs tors. theta energy: -60.849 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1170.924705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.924705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.924705 (E_RNA) where: Base-Base interactions energy: -687.525 where: short stacking energy: -275.604 Base-Backbone interact. energy: -0.911 local terms energy: -302.488653 where: bonds (distance) C4'-P energy: -60.583 bonds (distance) P-C4' energy: -65.136 flat angles C4'-P-C4' energy: -64.919 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -79.408 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1081.277232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.277232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.677232 (E_RNA) where: Base-Base interactions energy: -649.139 where: short stacking energy: -245.280 Base-Backbone interact. energy: 1.174 local terms energy: -285.711911 where: bonds (distance) C4'-P energy: -55.305 bonds (distance) P-C4' energy: -62.532 flat angles C4'-P-C4' energy: -55.318 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -69.132 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -969.772238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.772238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.972238 (E_RNA) where: Base-Base interactions energy: -533.148 where: short stacking energy: -230.822 Base-Backbone interact. energy: 1.249 local terms energy: -265.072793 where: bonds (distance) C4'-P energy: -62.048 bonds (distance) P-C4' energy: -60.614 flat angles C4'-P-C4' energy: -61.011 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1028.880002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.880002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.880002 (E_RNA) where: Base-Base interactions energy: -585.929 where: short stacking energy: -258.626 Base-Backbone interact. energy: -0.394 local terms energy: -271.556572 where: bonds (distance) C4'-P energy: -55.275 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -57.218 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -73.857 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -954.328814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.328814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.728814 (E_RNA) where: Base-Base interactions energy: -547.855 where: short stacking energy: -209.592 Base-Backbone interact. energy: -0.194 local terms energy: -231.679473 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -65.622 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1408.040404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.040404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.840404 (E_RNA) where: Base-Base interactions energy: -868.431 where: short stacking energy: -328.924 Base-Backbone interact. energy: -1.216 local terms energy: -360.192902 where: bonds (distance) C4'-P energy: -69.006 bonds (distance) P-C4' energy: -67.133 flat angles C4'-P-C4' energy: -71.206 flat angles P-C4'-P energy: -45.597 tors. eta vs tors. theta energy: -107.251 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1380.286064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.286064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.286064 (E_RNA) where: Base-Base interactions energy: -828.332 where: short stacking energy: -333.403 Base-Backbone interact. energy: -3.506 local terms energy: -368.447819 where: bonds (distance) C4'-P energy: -72.659 bonds (distance) P-C4' energy: -65.848 flat angles C4'-P-C4' energy: -74.441 flat angles P-C4'-P energy: -60.716 tors. eta vs tors. theta energy: -94.784 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1308.117236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.117236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.717236 (E_RNA) where: Base-Base interactions energy: -789.927 where: short stacking energy: -318.431 Base-Backbone interact. energy: 0.080 local terms energy: -341.870652 where: bonds (distance) C4'-P energy: -67.370 bonds (distance) P-C4' energy: -66.311 flat angles C4'-P-C4' energy: -71.968 flat angles P-C4'-P energy: -52.538 tors. eta vs tors. theta energy: -83.683 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1235.383052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.383052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.183052 (E_RNA) where: Base-Base interactions energy: -743.646 where: short stacking energy: -275.774 Base-Backbone interact. energy: -1.702 local terms energy: -311.834652 where: bonds (distance) C4'-P energy: -64.370 bonds (distance) P-C4' energy: -60.978 flat angles C4'-P-C4' energy: -68.223 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -75.559 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1172.309267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.309267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.709267 (E_RNA) where: Base-Base interactions energy: -712.317 where: short stacking energy: -284.979 Base-Backbone interact. energy: -1.053 local terms energy: -311.339228 where: bonds (distance) C4'-P energy: -60.018 bonds (distance) P-C4' energy: -62.772 flat angles C4'-P-C4' energy: -66.943 flat angles P-C4'-P energy: -48.450 tors. eta vs tors. theta energy: -73.156 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1211.100969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.100969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.500969 (E_RNA) where: Base-Base interactions energy: -713.880 where: short stacking energy: -308.040 Base-Backbone interact. energy: -0.909 local terms energy: -321.712427 where: bonds (distance) C4'-P energy: -54.071 bonds (distance) P-C4' energy: -60.119 flat angles C4'-P-C4' energy: -69.146 flat angles P-C4'-P energy: -49.187 tors. eta vs tors. theta energy: -89.189 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1067.980903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.980903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.580903 (E_RNA) where: Base-Base interactions energy: -613.562 where: short stacking energy: -244.753 Base-Backbone interact. energy: -1.183 local terms energy: -303.835543 where: bonds (distance) C4'-P energy: -68.612 bonds (distance) P-C4' energy: -62.620 flat angles C4'-P-C4' energy: -57.115 flat angles P-C4'-P energy: -53.184 tors. eta vs tors. theta energy: -62.305 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1038.090343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.090343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.090343 (E_RNA) where: Base-Base interactions energy: -589.310 where: short stacking energy: -241.182 Base-Backbone interact. energy: -0.728 local terms energy: -277.052747 where: bonds (distance) C4'-P energy: -57.612 bonds (distance) P-C4' energy: -59.875 flat angles C4'-P-C4' energy: -69.350 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -58.917 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -980.668814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.668814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.268814 (E_RNA) where: Base-Base interactions energy: -559.477 where: short stacking energy: -234.092 Base-Backbone interact. energy: -3.179 local terms energy: -250.612406 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -61.978 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -54.913 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -980.936136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.936136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.936136 (E_RNA) where: Base-Base interactions energy: -543.390 where: short stacking energy: -223.098 Base-Backbone interact. energy: 0.366 local terms energy: -266.911883 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -68.900 flat angles C4'-P-C4' energy: -57.669 flat angles P-C4'-P energy: -38.158 tors. eta vs tors. theta energy: -55.153 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1412.780933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.780933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.780933 (E_RNA) where: Base-Base interactions energy: -864.837 where: short stacking energy: -341.242 Base-Backbone interact. energy: -0.505 local terms energy: -367.439427 where: bonds (distance) C4'-P energy: -66.865 bonds (distance) P-C4' energy: -66.133 flat angles C4'-P-C4' energy: -82.561 flat angles P-C4'-P energy: -48.905 tors. eta vs tors. theta energy: -102.976 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1383.532030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.532030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.532030 (E_RNA) where: Base-Base interactions energy: -839.366 where: short stacking energy: -327.739 Base-Backbone interact. energy: -0.674 local terms energy: -363.491217 where: bonds (distance) C4'-P energy: -67.298 bonds (distance) P-C4' energy: -67.793 flat angles C4'-P-C4' energy: -82.589 flat angles P-C4'-P energy: -53.115 tors. eta vs tors. theta energy: -92.696 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1344.349076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.349076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.749076 (E_RNA) where: Base-Base interactions energy: -830.326 where: short stacking energy: -321.378 Base-Backbone interact. energy: 2.410 local terms energy: -341.832914 where: bonds (distance) C4'-P energy: -62.115 bonds (distance) P-C4' energy: -62.931 flat angles C4'-P-C4' energy: -82.208 flat angles P-C4'-P energy: -42.521 tors. eta vs tors. theta energy: -92.058 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1206.564485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.564485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.564485 (E_RNA) where: Base-Base interactions energy: -730.181 where: short stacking energy: -281.001 Base-Backbone interact. energy: -0.875 local terms energy: -295.508069 where: bonds (distance) C4'-P energy: -54.486 bonds (distance) P-C4' energy: -66.310 flat angles C4'-P-C4' energy: -74.551 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -66.553 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1216.426386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.426386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.826386 (E_RNA) where: Base-Base interactions energy: -718.976 where: short stacking energy: -293.306 Base-Backbone interact. energy: -1.286 local terms energy: -321.564576 where: bonds (distance) C4'-P energy: -62.993 bonds (distance) P-C4' energy: -65.382 flat angles C4'-P-C4' energy: -67.390 flat angles P-C4'-P energy: -50.506 tors. eta vs tors. theta energy: -75.292 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1166.424031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.424031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.024031 (E_RNA) where: Base-Base interactions energy: -702.082 where: short stacking energy: -278.987 Base-Backbone interact. energy: -2.046 local terms energy: -312.895422 where: bonds (distance) C4'-P energy: -62.491 bonds (distance) P-C4' energy: -54.475 flat angles C4'-P-C4' energy: -67.630 flat angles P-C4'-P energy: -46.552 tors. eta vs tors. theta energy: -81.747 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1112.961258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.961258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.961258 (E_RNA) where: Base-Base interactions energy: -656.255 where: short stacking energy: -282.862 Base-Backbone interact. energy: -0.152 local terms energy: -312.554000 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -62.380 flat angles C4'-P-C4' energy: -74.721 flat angles P-C4'-P energy: -44.328 tors. eta vs tors. theta energy: -81.303 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1012.853109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.853109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.253109 (E_RNA) where: Base-Base interactions energy: -552.823 where: short stacking energy: -223.595 Base-Backbone interact. energy: -0.774 local terms energy: -284.656989 where: bonds (distance) C4'-P energy: -59.307 bonds (distance) P-C4' energy: -65.865 flat angles C4'-P-C4' energy: -68.138 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -64.023 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1000.664907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.664907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.464907 (E_RNA) where: Base-Base interactions energy: -557.280 where: short stacking energy: -249.660 Base-Backbone interact. energy: 2.341 local terms energy: -267.525910 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -62.296 flat angles P-C4'-P energy: -43.194 tors. eta vs tors. theta energy: -65.149 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -968.411034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.411034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.011034 (E_RNA) where: Base-Base interactions energy: -548.115 where: short stacking energy: -217.370 Base-Backbone interact. energy: 2.520 local terms energy: -255.415910 where: bonds (distance) C4'-P energy: -60.044 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -61.098 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -55.952 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1426.562884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.562884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.162884 (E_RNA) where: Base-Base interactions energy: -886.682 where: short stacking energy: -341.679 Base-Backbone interact. energy: -0.269 local terms energy: -363.212141 where: bonds (distance) C4'-P energy: -65.005 bonds (distance) P-C4' energy: -66.445 flat angles C4'-P-C4' energy: -78.422 flat angles P-C4'-P energy: -48.273 tors. eta vs tors. theta energy: -105.068 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1365.038605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.038605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.638605 (E_RNA) where: Base-Base interactions energy: -844.196 where: short stacking energy: -336.104 Base-Backbone interact. energy: -3.114 local terms energy: -341.328194 where: bonds (distance) C4'-P energy: -69.959 bonds (distance) P-C4' energy: -63.967 flat angles C4'-P-C4' energy: -72.592 flat angles P-C4'-P energy: -41.981 tors. eta vs tors. theta energy: -92.829 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1345.423297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.423297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.423297 (E_RNA) where: Base-Base interactions energy: -821.053 where: short stacking energy: -331.275 Base-Backbone interact. energy: -1.156 local terms energy: -343.214103 where: bonds (distance) C4'-P energy: -62.328 bonds (distance) P-C4' energy: -63.803 flat angles C4'-P-C4' energy: -69.218 flat angles P-C4'-P energy: -52.540 tors. eta vs tors. theta energy: -95.325 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1247.312656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.312656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.112656 (E_RNA) where: Base-Base interactions energy: -750.689 where: short stacking energy: -272.166 Base-Backbone interact. energy: -2.578 local terms energy: -315.845791 where: bonds (distance) C4'-P energy: -63.098 bonds (distance) P-C4' energy: -67.338 flat angles C4'-P-C4' energy: -74.816 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -70.154 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1216.144619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.144619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.944619 (E_RNA) where: Base-Base interactions energy: -707.033 where: short stacking energy: -292.472 Base-Backbone interact. energy: -1.923 local terms energy: -328.988491 where: bonds (distance) C4'-P energy: -64.051 bonds (distance) P-C4' energy: -59.121 flat angles C4'-P-C4' energy: -80.211 flat angles P-C4'-P energy: -47.473 tors. eta vs tors. theta energy: -78.134 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1133.513038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.513038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.713038 (E_RNA) where: Base-Base interactions energy: -682.930 where: short stacking energy: -281.664 Base-Backbone interact. energy: -0.753 local terms energy: -304.030810 where: bonds (distance) C4'-P energy: -59.197 bonds (distance) P-C4' energy: -58.605 flat angles C4'-P-C4' energy: -69.153 flat angles P-C4'-P energy: -40.863 tors. eta vs tors. theta energy: -76.213 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1093.550383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.550383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.950383 (E_RNA) where: Base-Base interactions energy: -673.851 where: short stacking energy: -249.874 Base-Backbone interact. energy: 1.319 local terms energy: -273.418472 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -59.015 flat angles C4'-P-C4' energy: -58.429 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -66.206 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1048.146042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.146042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.946042 (E_RNA) where: Base-Base interactions energy: -596.707 where: short stacking energy: -248.590 Base-Backbone interact. energy: -0.711 local terms energy: -272.527687 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -68.624 flat angles C4'-P-C4' energy: -62.267 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -63.788 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1000.955086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.955086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.555086 (E_RNA) where: Base-Base interactions energy: -551.131 where: short stacking energy: -222.085 Base-Backbone interact. energy: 3.862 local terms energy: -277.286152 where: bonds (distance) C4'-P energy: -68.752 bonds (distance) P-C4' energy: -64.197 flat angles C4'-P-C4' energy: -57.893 flat angles P-C4'-P energy: -43.366 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -911.252204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.252204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.052204 (E_RNA) where: Base-Base interactions energy: -485.306 where: short stacking energy: -203.773 Base-Backbone interact. energy: -0.988 local terms energy: -255.757808 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -58.948 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1424.418558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.418558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.218558 (E_RNA) where: Base-Base interactions energy: -867.203 where: short stacking energy: -350.231 Base-Backbone interact. energy: -1.533 local terms energy: -377.482167 where: bonds (distance) C4'-P energy: -65.904 bonds (distance) P-C4' energy: -72.651 flat angles C4'-P-C4' energy: -80.793 flat angles P-C4'-P energy: -52.965 tors. eta vs tors. theta energy: -105.170 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1382.518129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.518129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.518129 (E_RNA) where: Base-Base interactions energy: -833.103 where: short stacking energy: -337.410 Base-Backbone interact. energy: -3.832 local terms energy: -365.583620 where: bonds (distance) C4'-P energy: -62.000 bonds (distance) P-C4' energy: -75.264 flat angles C4'-P-C4' energy: -79.852 flat angles P-C4'-P energy: -53.420 tors. eta vs tors. theta energy: -95.048 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1340.218892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.218892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.618892 (E_RNA) where: Base-Base interactions energy: -823.922 where: short stacking energy: -344.720 Base-Backbone interact. energy: -0.850 local terms energy: -340.846063 where: bonds (distance) C4'-P energy: -61.305 bonds (distance) P-C4' energy: -65.691 flat angles C4'-P-C4' energy: -72.293 flat angles P-C4'-P energy: -48.636 tors. eta vs tors. theta energy: -92.921 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1216.682874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.682874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.682874 (E_RNA) where: Base-Base interactions energy: -700.337 where: short stacking energy: -302.973 Base-Backbone interact. energy: -0.263 local terms energy: -336.082657 where: bonds (distance) C4'-P energy: -61.295 bonds (distance) P-C4' energy: -65.599 flat angles C4'-P-C4' energy: -79.491 flat angles P-C4'-P energy: -47.086 tors. eta vs tors. theta energy: -82.612 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1210.904351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.904351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.504351 (E_RNA) where: Base-Base interactions energy: -721.609 where: short stacking energy: -286.969 Base-Backbone interact. energy: -1.664 local terms energy: -311.231132 where: bonds (distance) C4'-P energy: -65.496 bonds (distance) P-C4' energy: -55.713 flat angles C4'-P-C4' energy: -63.234 flat angles P-C4'-P energy: -48.261 tors. eta vs tors. theta energy: -78.527 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1114.969442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.969442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.169442 (E_RNA) where: Base-Base interactions energy: -655.692 where: short stacking energy: -287.445 Base-Backbone interact. energy: -2.484 local terms energy: -310.993085 where: bonds (distance) C4'-P energy: -67.180 bonds (distance) P-C4' energy: -64.889 flat angles C4'-P-C4' energy: -61.716 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -78.241 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1106.400462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.400462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.200462 (E_RNA) where: Base-Base interactions energy: -679.384 where: short stacking energy: -267.408 Base-Backbone interact. energy: -0.306 local terms energy: -284.510117 where: bonds (distance) C4'-P energy: -53.517 bonds (distance) P-C4' energy: -56.063 flat angles C4'-P-C4' energy: -66.405 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -71.484 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1034.051314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.051314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.851314 (E_RNA) where: Base-Base interactions energy: -584.675 where: short stacking energy: -238.155 Base-Backbone interact. energy: -0.889 local terms energy: -279.287241 where: bonds (distance) C4'-P energy: -57.798 bonds (distance) P-C4' energy: -60.611 flat angles C4'-P-C4' energy: -58.114 flat angles P-C4'-P energy: -41.955 tors. eta vs tors. theta energy: -60.810 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -994.697919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.697919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.697919 (E_RNA) where: Base-Base interactions energy: -550.145 where: short stacking energy: -219.286 Base-Backbone interact. energy: -0.099 local terms energy: -273.453580 where: bonds (distance) C4'-P energy: -56.481 bonds (distance) P-C4' energy: -60.155 flat angles C4'-P-C4' energy: -66.982 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -60.017 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -922.374763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.374763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.974763 (E_RNA) where: Base-Base interactions energy: -509.771 where: short stacking energy: -211.512 Base-Backbone interact. energy: -0.220 local terms energy: -235.983452 where: bonds (distance) C4'-P energy: -55.697 bonds (distance) P-C4' energy: -57.210 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1432.149436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.149436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.149436 (E_RNA) where: Base-Base interactions energy: -875.648 where: short stacking energy: -345.293 Base-Backbone interact. energy: -1.454 local terms energy: -375.047503 where: bonds (distance) C4'-P energy: -69.537 bonds (distance) P-C4' energy: -73.468 flat angles C4'-P-C4' energy: -78.518 flat angles P-C4'-P energy: -51.331 tors. eta vs tors. theta energy: -102.193 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1332.590642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.590642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.190642 (E_RNA) where: Base-Base interactions energy: -816.378 where: short stacking energy: -308.861 Base-Backbone interact. energy: -1.672 local terms energy: -338.141292 where: bonds (distance) C4'-P energy: -71.861 bonds (distance) P-C4' energy: -69.547 flat angles C4'-P-C4' energy: -70.710 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -86.346 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1332.753703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.753703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.553703 (E_RNA) where: Base-Base interactions energy: -818.761 where: short stacking energy: -329.582 Base-Backbone interact. energy: -3.623 local terms energy: -332.169554 where: bonds (distance) C4'-P energy: -59.207 bonds (distance) P-C4' energy: -71.116 flat angles C4'-P-C4' energy: -69.974 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -90.365 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1226.756472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.756472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.556472 (E_RNA) where: Base-Base interactions energy: -734.835 where: short stacking energy: -311.318 Base-Backbone interact. energy: -0.273 local terms energy: -313.448183 where: bonds (distance) C4'-P energy: -62.284 bonds (distance) P-C4' energy: -67.809 flat angles C4'-P-C4' energy: -59.719 flat angles P-C4'-P energy: -39.306 tors. eta vs tors. theta energy: -84.330 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1186.789481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.789481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.389481 (E_RNA) where: Base-Base interactions energy: -696.583 where: short stacking energy: -295.946 Base-Backbone interact. energy: 1.856 local terms energy: -315.662270 where: bonds (distance) C4'-P energy: -58.571 bonds (distance) P-C4' energy: -58.515 flat angles C4'-P-C4' energy: -75.906 flat angles P-C4'-P energy: -42.807 tors. eta vs tors. theta energy: -79.863 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1108.370667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.370667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.170667 (E_RNA) where: Base-Base interactions energy: -648.152 where: short stacking energy: -271.519 Base-Backbone interact. energy: -2.464 local terms energy: -306.554739 where: bonds (distance) C4'-P energy: -61.564 bonds (distance) P-C4' energy: -66.373 flat angles C4'-P-C4' energy: -63.250 flat angles P-C4'-P energy: -40.820 tors. eta vs tors. theta energy: -74.546 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1137.317125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.317125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.517125 (E_RNA) where: Base-Base interactions energy: -693.430 where: short stacking energy: -277.859 Base-Backbone interact. energy: -2.074 local terms energy: -296.013078 where: bonds (distance) C4'-P energy: -59.053 bonds (distance) P-C4' energy: -54.137 flat angles C4'-P-C4' energy: -69.416 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -79.819 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -991.354336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.354336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.754336 (E_RNA) where: Base-Base interactions energy: -558.970 where: short stacking energy: -213.310 Base-Backbone interact. energy: -0.847 local terms energy: -256.936689 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -55.521 flat angles C4'-P-C4' energy: -59.507 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -57.751 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -977.086097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.086097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.886097 (E_RNA) where: Base-Base interactions energy: -538.825 where: short stacking energy: -219.170 Base-Backbone interact. energy: -1.383 local terms energy: -267.678847 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -63.795 flat angles C4'-P-C4' energy: -62.460 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -58.770 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -928.228706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.228706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.028706 (E_RNA) where: Base-Base interactions energy: -502.595 where: short stacking energy: -217.734 Base-Backbone interact. energy: 1.098 local terms energy: -248.531160 where: bonds (distance) C4'-P energy: -59.946 bonds (distance) P-C4' energy: -54.942 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -57.225 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1428.328437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.328437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.728437 (E_RNA) where: Base-Base interactions energy: -871.104 where: short stacking energy: -334.001 Base-Backbone interact. energy: -0.684 local terms energy: -381.940030 where: bonds (distance) C4'-P energy: -64.776 bonds (distance) P-C4' energy: -71.426 flat angles C4'-P-C4' energy: -76.977 flat angles P-C4'-P energy: -60.308 tors. eta vs tors. theta energy: -108.453 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1338.690766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.690766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.290766 (E_RNA) where: Base-Base interactions energy: -837.275 where: short stacking energy: -335.713 Base-Backbone interact. energy: 5.164 local terms energy: -330.180164 where: bonds (distance) C4'-P energy: -60.408 bonds (distance) P-C4' energy: -65.053 flat angles C4'-P-C4' energy: -77.487 flat angles P-C4'-P energy: -45.882 tors. eta vs tors. theta energy: -81.349 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1354.160229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.160229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.960229 (E_RNA) where: Base-Base interactions energy: -847.046 where: short stacking energy: -329.397 Base-Backbone interact. energy: -2.749 local terms energy: -326.164836 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -73.002 flat angles C4'-P-C4' energy: -75.263 flat angles P-C4'-P energy: -46.009 tors. eta vs tors. theta energy: -93.769 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1195.574127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.574127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.774127 (E_RNA) where: Base-Base interactions energy: -717.999 where: short stacking energy: -290.302 Base-Backbone interact. energy: 0.409 local terms energy: -305.184568 where: bonds (distance) C4'-P energy: -60.104 bonds (distance) P-C4' energy: -64.385 flat angles C4'-P-C4' energy: -66.476 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -76.170 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1207.137332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.137332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.737332 (E_RNA) where: Base-Base interactions energy: -742.003 where: short stacking energy: -297.383 Base-Backbone interact. energy: -3.181 local terms energy: -294.553085 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -60.064 flat angles C4'-P-C4' energy: -61.189 flat angles P-C4'-P energy: -45.472 tors. eta vs tors. theta energy: -78.889 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1076.067104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.067104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.667104 (E_RNA) where: Base-Base interactions energy: -628.876 where: short stacking energy: -273.262 Base-Backbone interact. energy: 1.190 local terms energy: -298.981158 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -66.683 flat angles C4'-P-C4' energy: -68.547 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -69.074 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1134.126567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.126567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.326567 (E_RNA) where: Base-Base interactions energy: -699.352 where: short stacking energy: -279.718 Base-Backbone interact. energy: 3.002 local terms energy: -291.976635 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -66.735 flat angles C4'-P-C4' energy: -61.975 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -75.983 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1009.352548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.352548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.152548 (E_RNA) where: Base-Base interactions energy: -552.170 where: short stacking energy: -235.598 Base-Backbone interact. energy: -0.233 local terms energy: -287.749512 where: bonds (distance) C4'-P energy: -64.060 bonds (distance) P-C4' energy: -64.771 flat angles C4'-P-C4' energy: -71.295 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -961.860145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.860145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.660145 (E_RNA) where: Base-Base interactions energy: -524.928 where: short stacking energy: -233.453 Base-Backbone interact. energy: -0.546 local terms energy: -267.185919 where: bonds (distance) C4'-P energy: -57.107 bonds (distance) P-C4' energy: -57.136 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -61.360 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -972.290355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.290355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.490355 (E_RNA) where: Base-Base interactions energy: -538.526 where: short stacking energy: -224.033 Base-Backbone interact. energy: 0.502 local terms energy: -261.466470 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -70.037 flat angles C4'-P-C4' energy: -59.733 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -59.322 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1403.927137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.927137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.327137 (E_RNA) where: Base-Base interactions energy: -846.321 where: short stacking energy: -339.402 Base-Backbone interact. energy: -1.488 local terms energy: -381.518335 where: bonds (distance) C4'-P energy: -80.835 bonds (distance) P-C4' energy: -68.623 flat angles C4'-P-C4' energy: -76.400 flat angles P-C4'-P energy: -53.340 tors. eta vs tors. theta energy: -102.320 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1380.975801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.975801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.375801 (E_RNA) where: Base-Base interactions energy: -843.600 where: short stacking energy: -339.900 Base-Backbone interact. energy: -0.723 local terms energy: -362.052601 where: bonds (distance) C4'-P energy: -67.275 bonds (distance) P-C4' energy: -68.308 flat angles C4'-P-C4' energy: -81.462 flat angles P-C4'-P energy: -53.741 tors. eta vs tors. theta energy: -91.266 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1346.967342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.967342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.767342 (E_RNA) where: Base-Base interactions energy: -814.405 where: short stacking energy: -335.548 Base-Backbone interact. energy: -1.481 local terms energy: -352.881561 where: bonds (distance) C4'-P energy: -57.878 bonds (distance) P-C4' energy: -66.325 flat angles C4'-P-C4' energy: -79.194 flat angles P-C4'-P energy: -50.843 tors. eta vs tors. theta energy: -98.642 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1255.052411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.052411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.052411 (E_RNA) where: Base-Base interactions energy: -759.486 where: short stacking energy: -298.880 Base-Backbone interact. energy: -3.155 local terms energy: -312.412179 where: bonds (distance) C4'-P energy: -60.183 bonds (distance) P-C4' energy: -63.308 flat angles C4'-P-C4' energy: -67.551 flat angles P-C4'-P energy: -46.412 tors. eta vs tors. theta energy: -74.959 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1195.869030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.869030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.669030 (E_RNA) where: Base-Base interactions energy: -706.385 where: short stacking energy: -280.447 Base-Backbone interact. energy: -1.502 local terms energy: -309.781672 where: bonds (distance) C4'-P energy: -66.128 bonds (distance) P-C4' energy: -65.666 flat angles C4'-P-C4' energy: -65.068 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -77.916 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1149.133441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.133441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.133441 (E_RNA) where: Base-Base interactions energy: -703.107 where: short stacking energy: -273.477 Base-Backbone interact. energy: -2.196 local terms energy: -299.830481 where: bonds (distance) C4'-P energy: -63.713 bonds (distance) P-C4' energy: -58.104 flat angles C4'-P-C4' energy: -61.079 flat angles P-C4'-P energy: -41.731 tors. eta vs tors. theta energy: -75.204 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1078.874624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.874624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.274624 (E_RNA) where: Base-Base interactions energy: -634.313 where: short stacking energy: -259.081 Base-Backbone interact. energy: -0.861 local terms energy: -296.100348 where: bonds (distance) C4'-P energy: -55.437 bonds (distance) P-C4' energy: -62.731 flat angles C4'-P-C4' energy: -68.834 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -76.283 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1000.457433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.457433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.857433 (E_RNA) where: Base-Base interactions energy: -542.016 where: short stacking energy: -241.713 Base-Backbone interact. energy: 0.034 local terms energy: -283.874983 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -65.129 flat angles C4'-P-C4' energy: -67.218 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -64.388 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -992.350471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.350471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.550471 (E_RNA) where: Base-Base interactions energy: -547.950 where: short stacking energy: -241.346 Base-Backbone interact. energy: -1.690 local terms energy: -269.910011 where: bonds (distance) C4'-P energy: -54.700 bonds (distance) P-C4' energy: -58.396 flat angles C4'-P-C4' energy: -56.539 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -57.594 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -998.227130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.227130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.227130 (E_RNA) where: Base-Base interactions energy: -573.730 where: short stacking energy: -252.875 Base-Backbone interact. energy: 0.215 local terms energy: -244.712033 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -57.528 flat angles C4'-P-C4' energy: -59.526 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -59.287 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1424.500251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.500251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.100251 (E_RNA) where: Base-Base interactions energy: -890.943 where: short stacking energy: -349.390 Base-Backbone interact. energy: -4.606 local terms energy: -352.551306 where: bonds (distance) C4'-P energy: -65.591 bonds (distance) P-C4' energy: -62.265 flat angles C4'-P-C4' energy: -76.786 flat angles P-C4'-P energy: -53.046 tors. eta vs tors. theta energy: -94.863 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1397.237987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.237987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.037987 (E_RNA) where: Base-Base interactions energy: -847.602 where: short stacking energy: -338.563 Base-Backbone interact. energy: -1.970 local terms energy: -369.466564 where: bonds (distance) C4'-P energy: -66.119 bonds (distance) P-C4' energy: -72.133 flat angles C4'-P-C4' energy: -78.177 flat angles P-C4'-P energy: -55.070 tors. eta vs tors. theta energy: -97.968 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1312.148418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.148418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.948418 (E_RNA) where: Base-Base interactions energy: -768.069 where: short stacking energy: -317.121 Base-Backbone interact. energy: -1.289 local terms energy: -364.590684 where: bonds (distance) C4'-P energy: -70.930 bonds (distance) P-C4' energy: -69.440 flat angles C4'-P-C4' energy: -78.476 flat angles P-C4'-P energy: -49.361 tors. eta vs tors. theta energy: -96.384 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1254.662936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.662936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.462936 (E_RNA) where: Base-Base interactions energy: -744.936 where: short stacking energy: -314.996 Base-Backbone interact. energy: -2.133 local terms energy: -329.394048 where: bonds (distance) C4'-P energy: -54.339 bonds (distance) P-C4' energy: -67.418 flat angles C4'-P-C4' energy: -67.194 flat angles P-C4'-P energy: -50.342 tors. eta vs tors. theta energy: -90.101 Dist. restrs. and SS energy: -178.200 (S_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: 400 Temperature: 1.100000 Total energy: -1203.028952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.028952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.228952 (E_RNA) where: Base-Base interactions energy: -717.952 where: short stacking energy: -295.513 Base-Backbone interact. energy: 0.620 local terms energy: -312.896967 where: bonds (distance) C4'-P energy: -57.072 bonds (distance) P-C4' energy: -70.478 flat angles C4'-P-C4' energy: -70.727 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -76.726 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1130.994022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.994022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.594022 (E_RNA) where: Base-Base interactions energy: -689.080 where: short stacking energy: -272.262 Base-Backbone interact. energy: -2.868 local terms energy: -289.645456 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -56.958 flat angles C4'-P-C4' energy: -69.270 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -70.628 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1084.567090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.567090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.367090 (E_RNA) where: Base-Base interactions energy: -634.904 where: short stacking energy: -263.942 Base-Backbone interact. energy: -0.388 local terms energy: -307.074735 where: bonds (distance) C4'-P energy: -60.515 bonds (distance) P-C4' energy: -75.613 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -42.876 tors. eta vs tors. theta energy: -73.344 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1047.253537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.253537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.853537 (E_RNA) where: Base-Base interactions energy: -590.613 where: short stacking energy: -256.827 Base-Backbone interact. energy: 1.968 local terms energy: -282.208610 where: bonds (distance) C4'-P energy: -59.167 bonds (distance) P-C4' energy: -55.747 flat angles C4'-P-C4' energy: -66.025 flat angles P-C4'-P energy: -39.833 tors. eta vs tors. theta energy: -61.437 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -988.703928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.703928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.303928 (E_RNA) where: Base-Base interactions energy: -530.113 where: short stacking energy: -219.953 Base-Backbone interact. energy: -0.465 local terms energy: -281.726432 where: bonds (distance) C4'-P energy: -63.449 bonds (distance) P-C4' energy: -68.012 flat angles C4'-P-C4' energy: -61.478 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -60.064 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -988.889408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.889408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.289408 (E_RNA) where: Base-Base interactions energy: -546.174 where: short stacking energy: -235.446 Base-Backbone interact. energy: 1.312 local terms energy: -278.426856 where: bonds (distance) C4'-P energy: -60.299 bonds (distance) P-C4' energy: -58.096 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -67.555 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1418.802340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.802340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.802340 (E_RNA) where: Base-Base interactions energy: -869.476 where: short stacking energy: -350.605 Base-Backbone interact. energy: -1.948 local terms energy: -367.378798 where: bonds (distance) C4'-P energy: -61.269 bonds (distance) P-C4' energy: -79.344 flat angles C4'-P-C4' energy: -80.969 flat angles P-C4'-P energy: -50.408 tors. eta vs tors. theta energy: -95.389 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1413.582223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.582223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.582223 (E_RNA) where: Base-Base interactions energy: -868.967 where: short stacking energy: -339.254 Base-Backbone interact. energy: 0.889 local terms energy: -365.503980 where: bonds (distance) C4'-P energy: -55.140 bonds (distance) P-C4' energy: -72.413 flat angles C4'-P-C4' energy: -78.143 flat angles P-C4'-P energy: -50.234 tors. eta vs tors. theta energy: -109.574 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1268.892281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.892281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.892281 (E_RNA) where: Base-Base interactions energy: -749.991 where: short stacking energy: -316.051 Base-Backbone interact. energy: -0.035 local terms energy: -338.866093 where: bonds (distance) C4'-P energy: -57.884 bonds (distance) P-C4' energy: -59.466 flat angles C4'-P-C4' energy: -80.280 flat angles P-C4'-P energy: -55.737 tors. eta vs tors. theta energy: -85.498 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1208.135019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.135019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.935019 (E_RNA) where: Base-Base interactions energy: -717.987 where: short stacking energy: -286.966 Base-Backbone interact. energy: -0.306 local terms energy: -311.641718 where: bonds (distance) C4'-P energy: -68.675 bonds (distance) P-C4' energy: -60.693 flat angles C4'-P-C4' energy: -65.137 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -79.224 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1213.212498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.212498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.612498 (E_RNA) where: Base-Base interactions energy: -723.969 where: short stacking energy: -316.791 Base-Backbone interact. energy: -0.959 local terms energy: -313.684436 where: bonds (distance) C4'-P energy: -55.588 bonds (distance) P-C4' energy: -60.731 flat angles C4'-P-C4' energy: -67.384 flat angles P-C4'-P energy: -40.677 tors. eta vs tors. theta energy: -89.304 Dist. restrs. and SS energy: -174.600 (S_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: 401 Temperature: 1.150000 Total energy: -1111.776378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.776378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.976378 (E_RNA) where: Base-Base interactions energy: -635.430 where: short stacking energy: -275.290 Base-Backbone interact. energy: -2.135 local terms energy: -328.411594 where: bonds (distance) C4'-P energy: -65.183 bonds (distance) P-C4' energy: -68.309 flat angles C4'-P-C4' energy: -71.364 flat angles P-C4'-P energy: -45.319 tors. eta vs tors. theta energy: -78.236 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1084.635934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.635934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.235934 (E_RNA) where: Base-Base interactions energy: -663.285 where: short stacking energy: -251.579 Base-Backbone interact. energy: -2.026 local terms energy: -269.925680 where: bonds (distance) C4'-P energy: -52.359 bonds (distance) P-C4' energy: -56.445 flat angles C4'-P-C4' energy: -62.421 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -63.850 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1063.875693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.875693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.675693 (E_RNA) where: Base-Base interactions energy: -583.680 where: short stacking energy: -233.437 Base-Backbone interact. energy: -1.809 local terms energy: -300.186887 where: bonds (distance) C4'-P energy: -50.151 bonds (distance) P-C4' energy: -74.562 flat angles C4'-P-C4' energy: -67.079 flat angles P-C4'-P energy: -44.214 tors. eta vs tors. theta energy: -64.181 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -993.648736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.648736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.248736 (E_RNA) where: Base-Base interactions energy: -542.427 where: short stacking energy: -249.012 Base-Backbone interact. energy: -0.323 local terms energy: -274.499535 where: bonds (distance) C4'-P energy: -56.851 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -56.139 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -68.948 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -979.704616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.704616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.104616 (E_RNA) where: Base-Base interactions energy: -571.330 where: short stacking energy: -218.029 Base-Backbone interact. energy: 3.246 local terms energy: -237.019946 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -56.908 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -56.270 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1416.560236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.560236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.560236 (E_RNA) where: Base-Base interactions energy: -874.883 where: short stacking energy: -350.069 Base-Backbone interact. energy: 3.731 local terms energy: -365.408464 where: bonds (distance) C4'-P energy: -63.688 bonds (distance) P-C4' energy: -72.948 flat angles C4'-P-C4' energy: -85.606 flat angles P-C4'-P energy: -44.155 tors. eta vs tors. theta energy: -99.011 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1413.806426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.806426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.606426 (E_RNA) where: Base-Base interactions energy: -878.012 where: short stacking energy: -351.606 Base-Backbone interact. energy: -1.506 local terms energy: -356.088513 where: bonds (distance) C4'-P energy: -60.681 bonds (distance) P-C4' energy: -70.665 flat angles C4'-P-C4' energy: -71.911 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -111.804 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1279.248143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.248143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.848143 (E_RNA) where: Base-Base interactions energy: -764.137 where: short stacking energy: -318.411 Base-Backbone interact. energy: 0.175 local terms energy: -338.886649 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -66.225 flat angles C4'-P-C4' energy: -75.795 flat angles P-C4'-P energy: -63.376 tors. eta vs tors. theta energy: -82.635 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1201.599531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.599531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.599532 (E_RNA) where: Base-Base interactions energy: -710.519 where: short stacking energy: -293.381 Base-Backbone interact. energy: -0.338 local terms energy: -310.742502 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -57.531 flat angles C4'-P-C4' energy: -67.649 flat angles P-C4'-P energy: -47.874 tors. eta vs tors. theta energy: -83.776 Dist. restrs. and SS energy: -180.000 (S_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: 402 Temperature: 1.100000 Total energy: -1207.980673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.980673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.980673 (E_RNA) where: Base-Base interactions energy: -706.899 where: short stacking energy: -292.829 Base-Backbone interact. energy: -1.360 local terms energy: -319.720790 where: bonds (distance) C4'-P energy: -70.906 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -70.684 flat angles P-C4'-P energy: -46.393 tors. eta vs tors. theta energy: -82.766 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1093.246966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.246966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.846966 (E_RNA) where: Base-Base interactions energy: -647.234 where: short stacking energy: -280.248 Base-Backbone interact. energy: 0.070 local terms energy: -296.683620 where: bonds (distance) C4'-P energy: -55.109 bonds (distance) P-C4' energy: -61.586 flat angles C4'-P-C4' energy: -69.142 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -75.773 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1110.899125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.899125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.299125 (E_RNA) where: Base-Base interactions energy: -692.968 where: short stacking energy: -265.594 Base-Backbone interact. energy: 4.043 local terms energy: -274.374465 where: bonds (distance) C4'-P energy: -55.422 bonds (distance) P-C4' energy: -56.059 flat angles C4'-P-C4' energy: -67.936 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -58.748 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1027.717427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.717427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.317427 (E_RNA) where: Base-Base interactions energy: -558.704 where: short stacking energy: -249.770 Base-Backbone interact. energy: -2.486 local terms energy: -290.127388 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -74.518 flat angles C4'-P-C4' energy: -61.216 flat angles P-C4'-P energy: -41.047 tors. eta vs tors. theta energy: -61.565 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -981.445946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.445946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.845946 (E_RNA) where: Base-Base interactions energy: -535.890 where: short stacking energy: -225.572 Base-Backbone interact. energy: 1.202 local terms energy: -272.157101 where: bonds (distance) C4'-P energy: -56.182 bonds (distance) P-C4' energy: -62.243 flat angles C4'-P-C4' energy: -68.073 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -957.038467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.038467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.038467 (E_RNA) where: Base-Base interactions energy: -531.898 where: short stacking energy: -207.250 Base-Backbone interact. energy: -0.948 local terms energy: -253.192909 where: bonds (distance) C4'-P energy: -62.365 bonds (distance) P-C4' energy: -63.998 flat angles C4'-P-C4' energy: -57.936 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1408.114485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.114485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.114485 (E_RNA) where: Base-Base interactions energy: -866.517 where: short stacking energy: -348.723 Base-Backbone interact. energy: 0.089 local terms energy: -361.686327 where: bonds (distance) C4'-P energy: -75.611 bonds (distance) P-C4' energy: -66.616 flat angles C4'-P-C4' energy: -73.060 flat angles P-C4'-P energy: -49.875 tors. eta vs tors. theta energy: -96.524 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1395.461080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.461080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.261080 (E_RNA) where: Base-Base interactions energy: -843.025 where: short stacking energy: -331.801 Base-Backbone interact. energy: -2.181 local terms energy: -372.055427 where: bonds (distance) C4'-P energy: -70.427 bonds (distance) P-C4' energy: -68.062 flat angles C4'-P-C4' energy: -78.951 flat angles P-C4'-P energy: -54.385 tors. eta vs tors. theta energy: -100.230 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1330.935524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.935524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.735524 (E_RNA) where: Base-Base interactions energy: -817.785 where: short stacking energy: -325.625 Base-Backbone interact. energy: -2.044 local terms energy: -332.906691 where: bonds (distance) C4'-P energy: -55.525 bonds (distance) P-C4' energy: -66.136 flat angles C4'-P-C4' energy: -74.215 flat angles P-C4'-P energy: -49.421 tors. eta vs tors. theta energy: -87.609 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1222.350560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.350560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.950560 (E_RNA) where: Base-Base interactions energy: -725.129 where: short stacking energy: -297.230 Base-Backbone interact. energy: -0.722 local terms energy: -320.098715 where: bonds (distance) C4'-P energy: -60.275 bonds (distance) P-C4' energy: -64.163 flat angles C4'-P-C4' energy: -74.845 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -82.569 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1187.415320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.415320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.215320 (E_RNA) where: Base-Base interactions energy: -694.064 where: short stacking energy: -284.239 Base-Backbone interact. energy: -0.753 local terms energy: -314.398182 where: bonds (distance) C4'-P energy: -53.657 bonds (distance) P-C4' energy: -65.049 flat angles C4'-P-C4' energy: -74.035 flat angles P-C4'-P energy: -43.109 tors. eta vs tors. theta energy: -78.548 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1173.338129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.338129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.138129 (E_RNA) where: Base-Base interactions energy: -717.036 where: short stacking energy: -279.272 Base-Backbone interact. energy: -2.179 local terms energy: -311.922680 where: bonds (distance) C4'-P energy: -59.319 bonds (distance) P-C4' energy: -67.947 flat angles C4'-P-C4' energy: -65.247 flat angles P-C4'-P energy: -46.951 tors. eta vs tors. theta energy: -72.459 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1104.085884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.085884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.285884 (E_RNA) where: Base-Base interactions energy: -616.387 where: short stacking energy: -261.589 Base-Backbone interact. energy: -0.593 local terms energy: -341.305892 where: bonds (distance) C4'-P energy: -59.114 bonds (distance) P-C4' energy: -72.215 flat angles C4'-P-C4' energy: -72.698 flat angles P-C4'-P energy: -54.171 tors. eta vs tors. theta energy: -83.108 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1044.384879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.384879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.384879 (E_RNA) where: Base-Base interactions energy: -574.422 where: short stacking energy: -240.929 Base-Backbone interact. energy: -1.758 local terms energy: -297.204915 where: bonds (distance) C4'-P energy: -60.983 bonds (distance) P-C4' energy: -65.288 flat angles C4'-P-C4' energy: -63.734 flat angles P-C4'-P energy: -42.627 tors. eta vs tors. theta energy: -64.573 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -992.158949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.158949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.758949 (E_RNA) where: Base-Base interactions energy: -542.643 where: short stacking energy: -229.890 Base-Backbone interact. energy: -0.527 local terms energy: -272.588193 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -63.790 flat angles C4'-P-C4' energy: -68.196 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -57.707 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -983.737901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.737901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.937901 (E_RNA) where: Base-Base interactions energy: -554.363 where: short stacking energy: -221.200 Base-Backbone interact. energy: -1.227 local terms energy: -255.347737 where: bonds (distance) C4'-P energy: -63.036 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -55.445 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1431.686224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.686224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.686224 (E_RNA) where: Base-Base interactions energy: -882.356 where: short stacking energy: -354.884 Base-Backbone interact. energy: -1.572 local terms energy: -367.758014 where: bonds (distance) C4'-P energy: -70.749 bonds (distance) P-C4' energy: -73.124 flat angles C4'-P-C4' energy: -71.515 flat angles P-C4'-P energy: -49.184 tors. eta vs tors. theta energy: -103.187 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1388.434685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.434685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.434685 (E_RNA) where: Base-Base interactions energy: -849.084 where: short stacking energy: -344.295 Base-Backbone interact. energy: -4.193 local terms energy: -355.157041 where: bonds (distance) C4'-P energy: -76.571 bonds (distance) P-C4' energy: -62.943 flat angles C4'-P-C4' energy: -76.362 flat angles P-C4'-P energy: -43.380 tors. eta vs tors. theta energy: -95.901 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1312.057854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.057854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.057854 (E_RNA) where: Base-Base interactions energy: -776.386 where: short stacking energy: -303.853 Base-Backbone interact. energy: -0.752 local terms energy: -354.920663 where: bonds (distance) C4'-P energy: -74.454 bonds (distance) P-C4' energy: -71.873 flat angles C4'-P-C4' energy: -74.416 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -92.063 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1239.216817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.216817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.616817 (E_RNA) where: Base-Base interactions energy: -747.214 where: short stacking energy: -298.230 Base-Backbone interact. energy: 0.656 local terms energy: -318.058567 where: bonds (distance) C4'-P energy: -50.474 bonds (distance) P-C4' energy: -70.213 flat angles C4'-P-C4' energy: -63.537 flat angles P-C4'-P energy: -51.660 tors. eta vs tors. theta energy: -82.175 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1172.111561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.111561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.711561 (E_RNA) where: Base-Base interactions energy: -731.920 where: short stacking energy: -291.688 Base-Backbone interact. energy: -1.585 local terms energy: -289.205899 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -58.164 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -40.231 tors. eta vs tors. theta energy: -75.153 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1158.746535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.746535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.146535 (E_RNA) where: Base-Base interactions energy: -679.770 where: short stacking energy: -275.742 Base-Backbone interact. energy: -1.263 local terms energy: -303.113797 where: bonds (distance) C4'-P energy: -57.570 bonds (distance) P-C4' energy: -62.812 flat angles C4'-P-C4' energy: -63.284 flat angles P-C4'-P energy: -48.898 tors. eta vs tors. theta energy: -70.549 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1082.761814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.761814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.761814 (E_RNA) where: Base-Base interactions energy: -624.738 where: short stacking energy: -258.210 Base-Backbone interact. energy: 5.043 local terms energy: -319.067686 where: bonds (distance) C4'-P energy: -67.612 bonds (distance) P-C4' energy: -75.546 flat angles C4'-P-C4' energy: -61.516 flat angles P-C4'-P energy: -39.097 tors. eta vs tors. theta energy: -75.297 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1046.947675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.947675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.747675 (E_RNA) where: Base-Base interactions energy: -579.698 where: short stacking energy: -243.380 Base-Backbone interact. energy: -2.013 local terms energy: -287.036889 where: bonds (distance) C4'-P energy: -64.322 bonds (distance) P-C4' energy: -54.856 flat angles C4'-P-C4' energy: -61.067 flat angles P-C4'-P energy: -40.339 tors. eta vs tors. theta energy: -66.453 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -993.441521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.441521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.841521 (E_RNA) where: Base-Base interactions energy: -557.280 where: short stacking energy: -233.246 Base-Backbone interact. energy: 5.391 local terms energy: -266.952483 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -57.268 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -40.478 tors. eta vs tors. theta energy: -59.459 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -995.534236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.534236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.734236 (E_RNA) where: Base-Base interactions energy: -563.051 where: short stacking energy: -237.569 Base-Backbone interact. energy: -1.039 local terms energy: -267.643541 where: bonds (distance) C4'-P energy: -56.716 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -58.188 flat angles P-C4'-P energy: -43.156 tors. eta vs tors. theta energy: -53.695 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1419.809200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.809200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.809200 (E_RNA) where: Base-Base interactions energy: -876.928 where: short stacking energy: -351.110 Base-Backbone interact. energy: -0.870 local terms energy: -362.011070 where: bonds (distance) C4'-P energy: -67.823 bonds (distance) P-C4' energy: -67.984 flat angles C4'-P-C4' energy: -76.097 flat angles P-C4'-P energy: -47.617 tors. eta vs tors. theta energy: -102.489 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1382.210449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.210449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.010449 (E_RNA) where: Base-Base interactions energy: -835.953 where: short stacking energy: -323.542 Base-Backbone interact. energy: -0.296 local terms energy: -367.761833 where: bonds (distance) C4'-P energy: -75.574 bonds (distance) P-C4' energy: -66.213 flat angles C4'-P-C4' energy: -83.619 flat angles P-C4'-P energy: -50.908 tors. eta vs tors. theta energy: -91.448 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1308.060632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.060632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.660632 (E_RNA) where: Base-Base interactions energy: -797.314 where: short stacking energy: -318.409 Base-Backbone interact. energy: -0.664 local terms energy: -333.682354 where: bonds (distance) C4'-P energy: -66.363 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -74.151 flat angles P-C4'-P energy: -47.350 tors. eta vs tors. theta energy: -94.573 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1247.772842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.772842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.572842 (E_RNA) where: Base-Base interactions energy: -743.689 where: short stacking energy: -309.304 Base-Backbone interact. energy: 0.361 local terms energy: -326.245224 where: bonds (distance) C4'-P energy: -58.603 bonds (distance) P-C4' energy: -65.231 flat angles C4'-P-C4' energy: -72.286 flat angles P-C4'-P energy: -41.339 tors. eta vs tors. theta energy: -88.786 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1167.018497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.018497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.218497 (E_RNA) where: Base-Base interactions energy: -717.030 where: short stacking energy: -301.871 Base-Backbone interact. energy: -1.119 local terms energy: -303.069657 where: bonds (distance) C4'-P energy: -58.428 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -75.553 flat angles P-C4'-P energy: -45.900 tors. eta vs tors. theta energy: -72.232 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1156.195060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.195060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.195060 (E_RNA) where: Base-Base interactions energy: -670.979 where: short stacking energy: -282.640 Base-Backbone interact. energy: -1.730 local terms energy: -312.485619 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -63.925 flat angles C4'-P-C4' energy: -70.737 flat angles P-C4'-P energy: -53.087 tors. eta vs tors. theta energy: -73.346 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1067.191756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.191756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.391756 (E_RNA) where: Base-Base interactions energy: -621.981 where: short stacking energy: -246.993 Base-Backbone interact. energy: -0.582 local terms energy: -298.828244 where: bonds (distance) C4'-P energy: -58.786 bonds (distance) P-C4' energy: -55.738 flat angles C4'-P-C4' energy: -74.955 flat angles P-C4'-P energy: -45.994 tors. eta vs tors. theta energy: -63.356 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1023.466118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.466118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.266118 (E_RNA) where: Base-Base interactions energy: -587.016 where: short stacking energy: -236.764 Base-Backbone interact. energy: -1.776 local terms energy: -256.473902 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -64.883 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -58.008 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1054.565394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.565394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.165394 (E_RNA) where: Base-Base interactions energy: -598.789 where: short stacking energy: -251.353 Base-Backbone interact. energy: 1.852 local terms energy: -281.227873 where: bonds (distance) C4'-P energy: -55.538 bonds (distance) P-C4' energy: -68.237 flat angles C4'-P-C4' energy: -60.979 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -72.447 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -982.736033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.736033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.136033 (E_RNA) where: Base-Base interactions energy: -549.811 where: short stacking energy: -224.920 Base-Backbone interact. energy: -1.103 local terms energy: -257.222214 where: bonds (distance) C4'-P energy: -54.725 bonds (distance) P-C4' energy: -56.771 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1430.299583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.299583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.899583 (E_RNA) where: Base-Base interactions energy: -890.267 where: short stacking energy: -329.671 Base-Backbone interact. energy: -1.632 local terms energy: -362.001020 where: bonds (distance) C4'-P energy: -64.922 bonds (distance) P-C4' energy: -68.560 flat angles C4'-P-C4' energy: -77.407 flat angles P-C4'-P energy: -52.372 tors. eta vs tors. theta energy: -98.740 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1393.199558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.199558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.799558 (E_RNA) where: Base-Base interactions energy: -876.178 where: short stacking energy: -346.053 Base-Backbone interact. energy: -2.072 local terms energy: -338.550016 where: bonds (distance) C4'-P energy: -55.345 bonds (distance) P-C4' energy: -72.896 flat angles C4'-P-C4' energy: -66.516 flat angles P-C4'-P energy: -43.604 tors. eta vs tors. theta energy: -100.188 Dist. restrs. and SS energy: -176.400 (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: 406 Temperature: 1.000000 Total energy: -1285.713846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.713846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.513846 (E_RNA) where: Base-Base interactions energy: -758.795 where: short stacking energy: -317.066 Base-Backbone interact. energy: 0.750 local terms energy: -349.469088 where: bonds (distance) C4'-P energy: -69.733 bonds (distance) P-C4' energy: -68.993 flat angles C4'-P-C4' energy: -74.628 flat angles P-C4'-P energy: -53.540 tors. eta vs tors. theta energy: -82.575 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1250.501916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.501916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.301916 (E_RNA) where: Base-Base interactions energy: -726.183 where: short stacking energy: -318.948 Base-Backbone interact. energy: -0.386 local terms energy: -345.732592 where: bonds (distance) C4'-P energy: -65.351 bonds (distance) P-C4' energy: -68.687 flat angles C4'-P-C4' energy: -76.478 flat angles P-C4'-P energy: -50.779 tors. eta vs tors. theta energy: -84.437 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1194.225548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.225548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.025548 (E_RNA) where: Base-Base interactions energy: -683.500 where: short stacking energy: -294.963 Base-Backbone interact. energy: -1.862 local terms energy: -330.662723 where: bonds (distance) C4'-P energy: -59.123 bonds (distance) P-C4' energy: -61.548 flat angles C4'-P-C4' energy: -69.420 flat angles P-C4'-P energy: -55.602 tors. eta vs tors. theta energy: -84.969 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1161.356133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.356133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.556133 (E_RNA) where: Base-Base interactions energy: -717.637 where: short stacking energy: -281.222 Base-Backbone interact. energy: 0.426 local terms energy: -298.345526 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -56.936 flat angles C4'-P-C4' energy: -70.199 flat angles P-C4'-P energy: -44.749 tors. eta vs tors. theta energy: -76.641 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1070.574321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.574321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.974321 (E_RNA) where: Base-Base interactions energy: -626.789 where: short stacking energy: -263.647 Base-Backbone interact. energy: -2.849 local terms energy: -293.336859 where: bonds (distance) C4'-P energy: -60.600 bonds (distance) P-C4' energy: -66.911 flat angles C4'-P-C4' energy: -60.042 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -70.423 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1015.390342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.390342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.590342 (E_RNA) where: Base-Base interactions energy: -565.283 where: short stacking energy: -238.481 Base-Backbone interact. energy: -0.564 local terms energy: -276.743003 where: bonds (distance) C4'-P energy: -56.750 bonds (distance) P-C4' energy: -60.625 flat angles C4'-P-C4' energy: -65.314 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -58.013 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1019.335630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.335630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.535630 (E_RNA) where: Base-Base interactions energy: -570.995 where: short stacking energy: -240.730 Base-Backbone interact. energy: 1.173 local terms energy: -276.714001 where: bonds (distance) C4'-P energy: -51.097 bonds (distance) P-C4' energy: -51.276 flat angles C4'-P-C4' energy: -66.275 flat angles P-C4'-P energy: -45.511 tors. eta vs tors. theta energy: -62.555 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -971.997022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.997022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.197022 (E_RNA) where: Base-Base interactions energy: -527.314 where: short stacking energy: -224.919 Base-Backbone interact. energy: 0.207 local terms energy: -272.089773 where: bonds (distance) C4'-P energy: -66.744 bonds (distance) P-C4' energy: -65.731 flat angles C4'-P-C4' energy: -56.562 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: -172.800 (S_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: 407 Temperature: 0.900000 Total energy: -1407.276099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.276099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.076099 (E_RNA) where: Base-Base interactions energy: -853.803 where: short stacking energy: -329.791 Base-Backbone interact. energy: 0.830 local terms energy: -376.103682 where: bonds (distance) C4'-P energy: -78.600 bonds (distance) P-C4' energy: -68.392 flat angles C4'-P-C4' energy: -79.049 flat angles P-C4'-P energy: -48.969 tors. eta vs tors. theta energy: -101.093 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1376.956786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.956786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.156786 (E_RNA) where: Base-Base interactions energy: -850.946 where: short stacking energy: -337.438 Base-Backbone interact. energy: -4.704 local terms energy: -348.506653 where: bonds (distance) C4'-P energy: -65.779 bonds (distance) P-C4' energy: -69.035 flat angles C4'-P-C4' energy: -72.968 flat angles P-C4'-P energy: -47.497 tors. eta vs tors. theta energy: -93.228 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1310.957381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.957381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.757381 (E_RNA) where: Base-Base interactions energy: -786.718 where: short stacking energy: -322.840 Base-Backbone interact. energy: -1.949 local terms energy: -344.089864 where: bonds (distance) C4'-P energy: -64.209 bonds (distance) P-C4' energy: -61.622 flat angles C4'-P-C4' energy: -74.275 flat angles P-C4'-P energy: -47.148 tors. eta vs tors. theta energy: -96.836 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1261.003349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.003349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.403349 (E_RNA) where: Base-Base interactions energy: -741.778 where: short stacking energy: -330.426 Base-Backbone interact. energy: 2.871 local terms energy: -347.496009 where: bonds (distance) C4'-P energy: -64.724 bonds (distance) P-C4' energy: -67.626 flat angles C4'-P-C4' energy: -77.792 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -98.264 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1211.054047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.054047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.054047 (E_RNA) where: Base-Base interactions energy: -714.703 where: short stacking energy: -302.648 Base-Backbone interact. energy: 4.613 local terms energy: -320.963575 where: bonds (distance) C4'-P energy: -53.566 bonds (distance) P-C4' energy: -61.757 flat angles C4'-P-C4' energy: -71.324 flat angles P-C4'-P energy: -52.838 tors. eta vs tors. theta energy: -81.479 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1141.157730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.157730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.357730 (E_RNA) where: Base-Base interactions energy: -692.138 where: short stacking energy: -268.577 Base-Backbone interact. energy: -0.178 local terms energy: -303.041583 where: bonds (distance) C4'-P energy: -58.818 bonds (distance) P-C4' energy: -54.886 flat angles C4'-P-C4' energy: -68.707 flat angles P-C4'-P energy: -46.580 tors. eta vs tors. theta energy: -74.051 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1066.655331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.655331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.855331 (E_RNA) where: Base-Base interactions energy: -636.057 where: short stacking energy: -283.769 Base-Backbone interact. energy: -1.322 local terms energy: -283.476322 where: bonds (distance) C4'-P energy: -56.925 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -63.782 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -72.342 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1064.698795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.698795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.898795 (E_RNA) where: Base-Base interactions energy: -613.128 where: short stacking energy: -262.750 Base-Backbone interact. energy: 0.310 local terms energy: -279.081104 where: bonds (distance) C4'-P energy: -60.374 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -64.648 flat angles P-C4'-P energy: -43.269 tors. eta vs tors. theta energy: -68.325 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -996.658633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.658633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.658633 (E_RNA) where: Base-Base interactions energy: -541.829 where: short stacking energy: -221.098 Base-Backbone interact. energy: -0.655 local terms energy: -274.175031 where: bonds (distance) C4'-P energy: -52.527 bonds (distance) P-C4' energy: -62.004 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -38.625 tors. eta vs tors. theta energy: -63.270 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -926.652729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.652729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.252729 (E_RNA) where: Base-Base interactions energy: -512.076 where: short stacking energy: -198.816 Base-Backbone interact. energy: -1.386 local terms energy: -236.790750 where: bonds (distance) C4'-P energy: -57.147 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -58.745 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1419.565811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.565811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.565811 (E_RNA) where: Base-Base interactions energy: -893.673 where: short stacking energy: -352.056 Base-Backbone interact. energy: -1.610 local terms energy: -344.282136 where: bonds (distance) C4'-P energy: -61.199 bonds (distance) P-C4' energy: -65.163 flat angles C4'-P-C4' energy: -70.636 flat angles P-C4'-P energy: -43.282 tors. eta vs tors. theta energy: -104.001 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1392.462782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.462782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.262782 (E_RNA) where: Base-Base interactions energy: -859.098 where: short stacking energy: -352.843 Base-Backbone interact. energy: -0.286 local terms energy: -354.878296 where: bonds (distance) C4'-P energy: -68.333 bonds (distance) P-C4' energy: -57.003 flat angles C4'-P-C4' energy: -83.047 flat angles P-C4'-P energy: -48.370 tors. eta vs tors. theta energy: -98.124 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1322.339692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.339692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.339692 (E_RNA) where: Base-Base interactions energy: -789.328 where: short stacking energy: -333.717 Base-Backbone interact. energy: -0.944 local terms energy: -361.068038 where: bonds (distance) C4'-P energy: -59.428 bonds (distance) P-C4' energy: -67.291 flat angles C4'-P-C4' energy: -78.049 flat angles P-C4'-P energy: -61.751 tors. eta vs tors. theta energy: -94.548 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1246.881924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.881924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.881924 (E_RNA) where: Base-Base interactions energy: -720.773 where: short stacking energy: -296.555 Base-Backbone interact. energy: -1.037 local terms energy: -345.071687 where: bonds (distance) C4'-P energy: -64.890 bonds (distance) P-C4' energy: -66.890 flat angles C4'-P-C4' energy: -78.542 flat angles P-C4'-P energy: -51.026 tors. eta vs tors. theta energy: -83.723 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1182.706971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.706971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.106971 (E_RNA) where: Base-Base interactions energy: -710.177 where: short stacking energy: -268.679 Base-Backbone interact. energy: -0.575 local terms energy: -324.354789 where: bonds (distance) C4'-P energy: -73.486 bonds (distance) P-C4' energy: -64.092 flat angles C4'-P-C4' energy: -70.877 flat angles P-C4'-P energy: -41.804 tors. eta vs tors. theta energy: -74.095 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1181.851943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.851943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.651943 (E_RNA) where: Base-Base interactions energy: -698.129 where: short stacking energy: -298.555 Base-Backbone interact. energy: 0.077 local terms energy: -305.599463 where: bonds (distance) C4'-P energy: -61.617 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -71.408 flat angles P-C4'-P energy: -46.368 tors. eta vs tors. theta energy: -76.392 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1069.101623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.101623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.901623 (E_RNA) where: Base-Base interactions energy: -600.183 where: short stacking energy: -256.953 Base-Backbone interact. energy: 0.674 local terms energy: -291.393228 where: bonds (distance) C4'-P energy: -56.249 bonds (distance) P-C4' energy: -54.356 flat angles C4'-P-C4' energy: -64.805 flat angles P-C4'-P energy: -51.142 tors. eta vs tors. theta energy: -64.840 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1052.472337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.472337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.272337 (E_RNA) where: Base-Base interactions energy: -618.582 where: short stacking energy: -247.643 Base-Backbone interact. energy: -1.502 local terms energy: -281.188324 where: bonds (distance) C4'-P energy: -60.691 bonds (distance) P-C4' energy: -52.754 flat angles C4'-P-C4' energy: -58.533 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -73.605 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -935.162840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.162840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.762840 (E_RNA) where: Base-Base interactions energy: -529.432 where: short stacking energy: -207.214 Base-Backbone interact. energy: -1.101 local terms energy: -237.230367 where: bonds (distance) C4'-P energy: -56.587 bonds (distance) P-C4' energy: -55.291 flat angles C4'-P-C4' energy: -53.955 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -914.723112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.723112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.723112 (E_RNA) where: Base-Base interactions energy: -495.458 where: short stacking energy: -205.747 Base-Backbone interact. energy: 8.646 local terms energy: -265.911154 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -64.046 flat angles C4'-P-C4' energy: -56.529 flat angles P-C4'-P energy: -49.875 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1406.744462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.744462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.544462 (E_RNA) where: Base-Base interactions energy: -868.689 where: short stacking energy: -332.700 Base-Backbone interact. energy: 0.927 local terms energy: -360.782690 where: bonds (distance) C4'-P energy: -52.557 bonds (distance) P-C4' energy: -70.562 flat angles C4'-P-C4' energy: -83.845 flat angles P-C4'-P energy: -55.382 tors. eta vs tors. theta energy: -98.437 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1388.793959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.793959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.393959 (E_RNA) where: Base-Base interactions energy: -858.610 where: short stacking energy: -334.803 Base-Backbone interact. energy: -1.245 local terms energy: -352.538774 where: bonds (distance) C4'-P energy: -66.020 bonds (distance) P-C4' energy: -74.733 flat angles C4'-P-C4' energy: -71.908 flat angles P-C4'-P energy: -46.386 tors. eta vs tors. theta energy: -93.492 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1332.536603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.536603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.336603 (E_RNA) where: Base-Base interactions energy: -792.087 where: short stacking energy: -321.741 Base-Backbone interact. energy: 2.044 local terms energy: -364.294037 where: bonds (distance) C4'-P energy: -76.940 bonds (distance) P-C4' energy: -66.958 flat angles C4'-P-C4' energy: -78.145 flat angles P-C4'-P energy: -46.393 tors. eta vs tors. theta energy: -95.858 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1260.272147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.272147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.872147 (E_RNA) where: Base-Base interactions energy: -758.133 where: short stacking energy: -321.014 Base-Backbone interact. energy: -0.498 local terms energy: -325.241447 where: bonds (distance) C4'-P energy: -58.378 bonds (distance) P-C4' energy: -55.271 flat angles C4'-P-C4' energy: -72.654 flat angles P-C4'-P energy: -48.786 tors. eta vs tors. theta energy: -90.152 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1173.034479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.034479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.834479 (E_RNA) where: Base-Base interactions energy: -708.726 where: short stacking energy: -296.004 Base-Backbone interact. energy: -1.034 local terms energy: -312.074682 where: bonds (distance) C4'-P energy: -64.965 bonds (distance) P-C4' energy: -52.545 flat angles C4'-P-C4' energy: -67.843 flat angles P-C4'-P energy: -45.681 tors. eta vs tors. theta energy: -81.040 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1153.991268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.991268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.191268 (E_RNA) where: Base-Base interactions energy: -675.798 where: short stacking energy: -284.254 Base-Backbone interact. energy: 0.450 local terms energy: -305.843150 where: bonds (distance) C4'-P energy: -57.472 bonds (distance) P-C4' energy: -78.352 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -43.830 tors. eta vs tors. theta energy: -74.889 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1112.605266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.605266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.805266 (E_RNA) where: Base-Base interactions energy: -641.988 where: short stacking energy: -252.679 Base-Backbone interact. energy: -0.518 local terms energy: -297.299299 where: bonds (distance) C4'-P energy: -67.208 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -62.957 flat angles P-C4'-P energy: -48.848 tors. eta vs tors. theta energy: -68.185 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1003.625634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.625634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.825634 (E_RNA) where: Base-Base interactions energy: -573.786 where: short stacking energy: -226.034 Base-Backbone interact. energy: 0.746 local terms energy: -257.785418 where: bonds (distance) C4'-P energy: -65.462 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -43.994 tors. eta vs tors. theta energy: -54.031 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -998.301943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.301943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.901943 (E_RNA) where: Base-Base interactions energy: -585.003 where: short stacking energy: -230.929 Base-Backbone interact. energy: -0.857 local terms energy: -263.042376 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -58.394 flat angles C4'-P-C4' energy: -60.239 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -63.957 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -936.569304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.569304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.169304 (E_RNA) where: Base-Base interactions energy: -514.065 where: short stacking energy: -188.918 Base-Backbone interact. energy: 2.059 local terms energy: -257.162991 where: bonds (distance) C4'-P energy: -63.973 bonds (distance) P-C4' energy: -56.649 flat angles C4'-P-C4' energy: -63.774 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1411.224197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.224197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.024197 (E_RNA) where: Base-Base interactions energy: -869.799 where: short stacking energy: -343.337 Base-Backbone interact. energy: -4.596 local terms energy: -358.628394 where: bonds (distance) C4'-P energy: -67.448 bonds (distance) P-C4' energy: -71.770 flat angles C4'-P-C4' energy: -74.302 flat angles P-C4'-P energy: -51.395 tors. eta vs tors. theta energy: -93.714 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1401.291412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.291412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.091412 (E_RNA) where: Base-Base interactions energy: -850.301 where: short stacking energy: -325.984 Base-Backbone interact. energy: -1.703 local terms energy: -371.086912 where: bonds (distance) C4'-P energy: -73.580 bonds (distance) P-C4' energy: -75.262 flat angles C4'-P-C4' energy: -71.381 flat angles P-C4'-P energy: -49.168 tors. eta vs tors. theta energy: -101.696 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1325.041406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.041406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.041406 (E_RNA) where: Base-Base interactions energy: -792.714 where: short stacking energy: -338.062 Base-Backbone interact. energy: -1.474 local terms energy: -350.853848 where: bonds (distance) C4'-P energy: -63.173 bonds (distance) P-C4' energy: -64.631 flat angles C4'-P-C4' energy: -76.475 flat angles P-C4'-P energy: -49.658 tors. eta vs tors. theta energy: -96.917 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1236.165242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.165242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.765242 (E_RNA) where: Base-Base interactions energy: -730.618 where: short stacking energy: -308.413 Base-Backbone interact. energy: -1.646 local terms energy: -327.501424 where: bonds (distance) C4'-P energy: -64.866 bonds (distance) P-C4' energy: -63.674 flat angles C4'-P-C4' energy: -66.579 flat angles P-C4'-P energy: -46.252 tors. eta vs tors. theta energy: -86.131 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1166.308867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.308867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.508867 (E_RNA) where: Base-Base interactions energy: -700.825 where: short stacking energy: -290.420 Base-Backbone interact. energy: -1.551 local terms energy: -318.132301 where: bonds (distance) C4'-P energy: -65.220 bonds (distance) P-C4' energy: -63.116 flat angles C4'-P-C4' energy: -69.658 flat angles P-C4'-P energy: -42.766 tors. eta vs tors. theta energy: -77.372 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1124.977479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.977479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.777479 (E_RNA) where: Base-Base interactions energy: -662.898 where: short stacking energy: -268.320 Base-Backbone interact. energy: -0.868 local terms energy: -283.011593 where: bonds (distance) C4'-P energy: -60.744 bonds (distance) P-C4' energy: -60.485 flat angles C4'-P-C4' energy: -71.635 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -61.516 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1129.568209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.568209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.368209 (E_RNA) where: Base-Base interactions energy: -644.002 where: short stacking energy: -262.671 Base-Backbone interact. energy: -0.135 local terms energy: -316.231149 where: bonds (distance) C4'-P energy: -63.268 bonds (distance) P-C4' energy: -66.422 flat angles C4'-P-C4' energy: -68.391 flat angles P-C4'-P energy: -43.216 tors. eta vs tors. theta energy: -74.935 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1013.562919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.562919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.562919 (E_RNA) where: Base-Base interactions energy: -573.837 where: short stacking energy: -246.170 Base-Backbone interact. energy: -0.695 local terms energy: -259.031557 where: bonds (distance) C4'-P energy: -52.072 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -60.425 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -59.860 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1002.833699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.833699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.033699 (E_RNA) where: Base-Base interactions energy: -565.910 where: short stacking energy: -225.330 Base-Backbone interact. energy: -0.988 local terms energy: -290.136457 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -61.087 flat angles C4'-P-C4' energy: -65.900 flat angles P-C4'-P energy: -43.599 tors. eta vs tors. theta energy: -68.722 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -944.057849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.057849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.457849 (E_RNA) where: Base-Base interactions energy: -520.557 where: short stacking energy: -219.492 Base-Backbone interact. energy: -0.129 local terms energy: -248.771560 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -57.064 flat angles C4'-P-C4' energy: -67.615 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1416.693146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.693146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.693146 (E_RNA) where: Base-Base interactions energy: -877.815 where: short stacking energy: -333.266 Base-Backbone interact. energy: -3.048 local terms energy: -355.829971 where: bonds (distance) C4'-P energy: -61.245 bonds (distance) P-C4' energy: -68.442 flat angles C4'-P-C4' energy: -75.420 flat angles P-C4'-P energy: -55.164 tors. eta vs tors. theta energy: -95.559 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1410.368542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.368542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.768542 (E_RNA) where: Base-Base interactions energy: -865.543 where: short stacking energy: -339.753 Base-Backbone interact. energy: -1.729 local terms energy: -368.496278 where: bonds (distance) C4'-P energy: -60.009 bonds (distance) P-C4' energy: -68.068 flat angles C4'-P-C4' energy: -81.043 flat angles P-C4'-P energy: -52.743 tors. eta vs tors. theta energy: -106.633 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1307.838631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.838631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.438631 (E_RNA) where: Base-Base interactions energy: -794.181 where: short stacking energy: -331.254 Base-Backbone interact. energy: 1.755 local terms energy: -339.012354 where: bonds (distance) C4'-P energy: -67.548 bonds (distance) P-C4' energy: -60.781 flat angles C4'-P-C4' energy: -81.914 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -91.899 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1207.724340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.724340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.924340 (E_RNA) where: Base-Base interactions energy: -722.933 where: short stacking energy: -289.938 Base-Backbone interact. energy: -0.941 local terms energy: -338.050082 where: bonds (distance) C4'-P energy: -65.547 bonds (distance) P-C4' energy: -75.479 flat angles C4'-P-C4' energy: -68.559 flat angles P-C4'-P energy: -48.708 tors. eta vs tors. theta energy: -79.757 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1187.367122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.367122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.967122 (E_RNA) where: Base-Base interactions energy: -682.650 where: short stacking energy: -280.676 Base-Backbone interact. energy: 0.385 local terms energy: -328.701865 where: bonds (distance) C4'-P energy: -69.603 bonds (distance) P-C4' energy: -63.458 flat angles C4'-P-C4' energy: -71.957 flat angles P-C4'-P energy: -50.782 tors. eta vs tors. theta energy: -72.902 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1160.443387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.443387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.243387 (E_RNA) where: Base-Base interactions energy: -680.645 where: short stacking energy: -280.201 Base-Backbone interact. energy: 2.474 local terms energy: -304.072488 where: bonds (distance) C4'-P energy: -65.348 bonds (distance) P-C4' energy: -57.121 flat angles C4'-P-C4' energy: -66.920 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -76.463 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1093.633423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.633423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.033423 (E_RNA) where: Base-Base interactions energy: -612.850 where: short stacking energy: -267.573 Base-Backbone interact. energy: -0.810 local terms energy: -305.373562 where: bonds (distance) C4'-P energy: -58.230 bonds (distance) P-C4' energy: -58.946 flat angles C4'-P-C4' energy: -67.281 flat angles P-C4'-P energy: -49.046 tors. eta vs tors. theta energy: -71.871 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1003.769932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.769932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.169932 (E_RNA) where: Base-Base interactions energy: -553.324 where: short stacking energy: -229.500 Base-Backbone interact. energy: -1.462 local terms energy: -274.383730 where: bonds (distance) C4'-P energy: -55.166 bonds (distance) P-C4' energy: -64.088 flat angles C4'-P-C4' energy: -69.498 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -54.366 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -994.925534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.925534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.325534 (E_RNA) where: Base-Base interactions energy: -560.241 where: short stacking energy: -231.439 Base-Backbone interact. energy: -2.319 local terms energy: -284.765282 where: bonds (distance) C4'-P energy: -48.412 bonds (distance) P-C4' energy: -65.989 flat angles C4'-P-C4' energy: -66.513 flat angles P-C4'-P energy: -41.137 tors. eta vs tors. theta energy: -62.713 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -963.565647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.565647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.565647 (E_RNA) where: Base-Base interactions energy: -518.227 where: short stacking energy: -205.433 Base-Backbone interact. energy: 4.279 local terms energy: -269.617592 where: bonds (distance) C4'-P energy: -62.279 bonds (distance) P-C4' energy: -65.451 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -56.439 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1428.729840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.729840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.329840 (E_RNA) where: Base-Base interactions energy: -880.687 where: short stacking energy: -346.190 Base-Backbone interact. energy: -0.955 local terms energy: -370.688131 where: bonds (distance) C4'-P energy: -62.767 bonds (distance) P-C4' energy: -67.337 flat angles C4'-P-C4' energy: -77.963 flat angles P-C4'-P energy: -52.758 tors. eta vs tors. theta energy: -109.863 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1360.050583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.050583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.650583 (E_RNA) where: Base-Base interactions energy: -837.400 where: short stacking energy: -342.937 Base-Backbone interact. energy: -1.330 local terms energy: -344.920540 where: bonds (distance) C4'-P energy: -67.647 bonds (distance) P-C4' energy: -70.140 flat angles C4'-P-C4' energy: -66.065 flat angles P-C4'-P energy: -48.545 tors. eta vs tors. theta energy: -92.523 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1335.611138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.611138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.011138 (E_RNA) where: Base-Base interactions energy: -805.024 where: short stacking energy: -331.564 Base-Backbone interact. energy: 0.644 local terms energy: -356.631146 where: bonds (distance) C4'-P energy: -60.249 bonds (distance) P-C4' energy: -76.301 flat angles C4'-P-C4' energy: -70.719 flat angles P-C4'-P energy: -57.270 tors. eta vs tors. theta energy: -92.093 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1226.847775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.847775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.047775 (E_RNA) where: Base-Base interactions energy: -759.827 where: short stacking energy: -302.996 Base-Backbone interact. energy: 0.032 local terms energy: -321.253349 where: bonds (distance) C4'-P energy: -54.214 bonds (distance) P-C4' energy: -61.786 flat angles C4'-P-C4' energy: -65.918 flat angles P-C4'-P energy: -46.443 tors. eta vs tors. theta energy: -92.891 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1183.399224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.399224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.999224 (E_RNA) where: Base-Base interactions energy: -686.137 where: short stacking energy: -280.401 Base-Backbone interact. energy: -0.227 local terms energy: -320.635109 where: bonds (distance) C4'-P energy: -57.560 bonds (distance) P-C4' energy: -65.799 flat angles C4'-P-C4' energy: -65.803 flat angles P-C4'-P energy: -49.237 tors. eta vs tors. theta energy: -82.236 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1166.171442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.171442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.571442 (E_RNA) where: Base-Base interactions energy: -704.953 where: short stacking energy: -292.842 Base-Backbone interact. energy: -1.262 local terms energy: -285.356647 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -58.378 flat angles C4'-P-C4' energy: -73.886 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -72.578 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1037.515290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.515290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.915290 (E_RNA) where: Base-Base interactions energy: -573.802 where: short stacking energy: -256.780 Base-Backbone interact. energy: -1.557 local terms energy: -287.556486 where: bonds (distance) C4'-P energy: -57.136 bonds (distance) P-C4' energy: -54.695 flat angles C4'-P-C4' energy: -69.118 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -64.737 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1004.586218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.586218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.186218 (E_RNA) where: Base-Base interactions energy: -555.455 where: short stacking energy: -226.188 Base-Backbone interact. energy: -2.259 local terms energy: -270.472527 where: bonds (distance) C4'-P energy: -57.910 bonds (distance) P-C4' energy: -55.573 flat angles C4'-P-C4' energy: -60.633 flat angles P-C4'-P energy: -42.317 tors. eta vs tors. theta energy: -54.040 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -980.635409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.635409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.635409 (E_RNA) where: Base-Base interactions energy: -532.842 where: short stacking energy: -227.532 Base-Backbone interact. energy: -0.255 local terms energy: -267.538748 where: bonds (distance) C4'-P energy: -57.432 bonds (distance) P-C4' energy: -57.301 flat angles C4'-P-C4' energy: -61.064 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -53.260 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -973.479857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.479857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.879857 (E_RNA) where: Base-Base interactions energy: -557.966 where: short stacking energy: -227.352 Base-Backbone interact. energy: -1.041 local terms energy: -266.873453 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -64.244 flat angles P-C4'-P energy: -41.963 tors. eta vs tors. theta energy: -60.789 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1438.503723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.503723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.903723 (E_RNA) where: Base-Base interactions energy: -890.303 where: short stacking energy: -344.730 Base-Backbone interact. energy: -1.771 local terms energy: -371.829439 where: bonds (distance) C4'-P energy: -72.037 bonds (distance) P-C4' energy: -65.623 flat angles C4'-P-C4' energy: -71.121 flat angles P-C4'-P energy: -54.645 tors. eta vs tors. theta energy: -108.403 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1355.207027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.207027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.207027 (E_RNA) where: Base-Base interactions energy: -826.968 where: short stacking energy: -322.032 Base-Backbone interact. energy: -1.021 local terms energy: -356.218224 where: bonds (distance) C4'-P energy: -64.612 bonds (distance) P-C4' energy: -73.368 flat angles C4'-P-C4' energy: -77.190 flat angles P-C4'-P energy: -51.716 tors. eta vs tors. theta energy: -89.332 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1335.527483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.527483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.927483 (E_RNA) where: Base-Base interactions energy: -817.285 where: short stacking energy: -335.345 Base-Backbone interact. energy: 3.134 local terms energy: -346.776506 where: bonds (distance) C4'-P energy: -61.812 bonds (distance) P-C4' energy: -65.576 flat angles C4'-P-C4' energy: -79.299 flat angles P-C4'-P energy: -47.297 tors. eta vs tors. theta energy: -92.793 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1219.478070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.478070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.478070 (E_RNA) where: Base-Base interactions energy: -739.445 where: short stacking energy: -305.024 Base-Backbone interact. energy: 0.549 local terms energy: -300.581990 where: bonds (distance) C4'-P energy: -64.805 bonds (distance) P-C4' energy: -59.416 flat angles C4'-P-C4' energy: -70.768 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -78.227 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1213.080486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.080486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.680486 (E_RNA) where: Base-Base interactions energy: -726.877 where: short stacking energy: -302.676 Base-Backbone interact. energy: -1.063 local terms energy: -335.740332 where: bonds (distance) C4'-P energy: -61.827 bonds (distance) P-C4' energy: -68.250 flat angles C4'-P-C4' energy: -72.820 flat angles P-C4'-P energy: -44.881 tors. eta vs tors. theta energy: -87.961 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1128.687172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.687172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.287172 (E_RNA) where: Base-Base interactions energy: -643.496 where: short stacking energy: -259.238 Base-Backbone interact. energy: 1.146 local terms energy: -309.936896 where: bonds (distance) C4'-P energy: -62.042 bonds (distance) P-C4' energy: -60.077 flat angles C4'-P-C4' energy: -70.798 flat angles P-C4'-P energy: -46.949 tors. eta vs tors. theta energy: -70.071 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1057.644975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.644975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.244975 (E_RNA) where: Base-Base interactions energy: -574.789 where: short stacking energy: -232.704 Base-Backbone interact. energy: -0.713 local terms energy: -305.742492 where: bonds (distance) C4'-P energy: -64.379 bonds (distance) P-C4' energy: -67.744 flat angles C4'-P-C4' energy: -63.045 flat angles P-C4'-P energy: -49.880 tors. eta vs tors. theta energy: -60.695 Dist. restrs. and SS energy: -176.400 (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: 413 Temperature: 1.250000 Total energy: -1006.274106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.274106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.674106 (E_RNA) where: Base-Base interactions energy: -570.378 where: short stacking energy: -254.743 Base-Backbone interact. energy: -0.724 local terms energy: -260.572237 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -58.681 flat angles C4'-P-C4' energy: -53.410 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -65.719 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -989.479296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.479296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.079296 (E_RNA) where: Base-Base interactions energy: -549.386 where: short stacking energy: -229.527 Base-Backbone interact. energy: 1.770 local terms energy: -265.463291 where: bonds (distance) C4'-P energy: -58.729 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -67.011 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -66.584 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -994.676002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.676002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.276002 (E_RNA) where: Base-Base interactions energy: -573.744 where: short stacking energy: -250.524 Base-Backbone interact. energy: -1.118 local terms energy: -279.414504 where: bonds (distance) C4'-P energy: -57.928 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -67.181 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -66.982 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1430.924102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.924102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.924102 (E_RNA) where: Base-Base interactions energy: -896.903 where: short stacking energy: -351.475 Base-Backbone interact. energy: 1.355 local terms energy: -355.375997 where: bonds (distance) C4'-P energy: -57.945 bonds (distance) P-C4' energy: -62.209 flat angles C4'-P-C4' energy: -78.113 flat angles P-C4'-P energy: -52.844 tors. eta vs tors. theta energy: -104.265 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1380.210466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.210466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.010466 (E_RNA) where: Base-Base interactions energy: -856.989 where: short stacking energy: -354.768 Base-Backbone interact. energy: -1.535 local terms energy: -343.486436 where: bonds (distance) C4'-P energy: -75.494 bonds (distance) P-C4' energy: -61.217 flat angles C4'-P-C4' energy: -66.087 flat angles P-C4'-P energy: -47.948 tors. eta vs tors. theta energy: -92.740 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1303.825937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.825937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.425937 (E_RNA) where: Base-Base interactions energy: -776.035 where: short stacking energy: -304.675 Base-Backbone interact. energy: -1.599 local terms energy: -349.791305 where: bonds (distance) C4'-P energy: -68.751 bonds (distance) P-C4' energy: -58.695 flat angles C4'-P-C4' energy: -78.723 flat angles P-C4'-P energy: -54.491 tors. eta vs tors. theta energy: -89.130 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1219.461033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.461033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.461033 (E_RNA) where: Base-Base interactions energy: -717.083 where: short stacking energy: -297.566 Base-Backbone interact. energy: 0.845 local terms energy: -323.223166 where: bonds (distance) C4'-P energy: -73.058 bonds (distance) P-C4' energy: -55.868 flat angles C4'-P-C4' energy: -70.920 flat angles P-C4'-P energy: -45.566 tors. eta vs tors. theta energy: -77.810 Dist. restrs. and SS energy: -180.000 (S_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: 414 Temperature: 1.100000 Total energy: -1164.991957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.991957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.391957 (E_RNA) where: Base-Base interactions energy: -660.364 where: short stacking energy: -278.842 Base-Backbone interact. energy: 1.182 local terms energy: -331.209679 where: bonds (distance) C4'-P energy: -66.239 bonds (distance) P-C4' energy: -66.501 flat angles C4'-P-C4' energy: -71.656 flat angles P-C4'-P energy: -46.766 tors. eta vs tors. theta energy: -80.048 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1158.693397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.693397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.493397 (E_RNA) where: Base-Base interactions energy: -712.932 where: short stacking energy: -295.730 Base-Backbone interact. energy: -1.919 local terms energy: -301.642476 where: bonds (distance) C4'-P energy: -55.703 bonds (distance) P-C4' energy: -70.294 flat angles C4'-P-C4' energy: -67.485 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -79.806 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1081.312528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.312528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.112528 (E_RNA) where: Base-Base interactions energy: -595.224 where: short stacking energy: -264.037 Base-Backbone interact. energy: -3.095 local terms energy: -304.793175 where: bonds (distance) C4'-P energy: -64.675 bonds (distance) P-C4' energy: -60.576 flat angles C4'-P-C4' energy: -73.685 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -73.281 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -992.584860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.584860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.184860 (E_RNA) where: Base-Base interactions energy: -561.974 where: short stacking energy: -228.173 Base-Backbone interact. energy: 0.329 local terms energy: -254.539313 where: bonds (distance) C4'-P energy: -55.205 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -62.779 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -941.128066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.128066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.328066 (E_RNA) where: Base-Base interactions energy: -532.884 where: short stacking energy: -222.166 Base-Backbone interact. energy: 2.967 local terms energy: -238.410523 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -65.815 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -936.203724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.203724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.803724 (E_RNA) where: Base-Base interactions energy: -524.989 where: short stacking energy: -196.655 Base-Backbone interact. energy: -1.127 local terms energy: -269.687745 where: bonds (distance) C4'-P energy: -53.399 bonds (distance) P-C4' energy: -55.742 flat angles C4'-P-C4' energy: -70.011 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -54.409 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1421.537371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.537371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.337371 (E_RNA) where: Base-Base interactions energy: -881.109 where: short stacking energy: -344.794 Base-Backbone interact. energy: -2.738 local terms energy: -359.490071 where: bonds (distance) C4'-P energy: -57.066 bonds (distance) P-C4' energy: -72.131 flat angles C4'-P-C4' energy: -77.398 flat angles P-C4'-P energy: -46.562 tors. eta vs tors. theta energy: -106.333 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1376.719940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.719940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.719940 (E_RNA) where: Base-Base interactions energy: -845.900 where: short stacking energy: -342.828 Base-Backbone interact. energy: -1.679 local terms energy: -349.141180 where: bonds (distance) C4'-P energy: -62.694 bonds (distance) P-C4' energy: -72.527 flat angles C4'-P-C4' energy: -76.408 flat angles P-C4'-P energy: -43.884 tors. eta vs tors. theta energy: -93.628 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1331.749250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.749250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.749250 (E_RNA) where: Base-Base interactions energy: -800.876 where: short stacking energy: -319.800 Base-Backbone interact. energy: 0.109 local terms energy: -350.982293 where: bonds (distance) C4'-P energy: -66.450 bonds (distance) P-C4' energy: -70.834 flat angles C4'-P-C4' energy: -75.723 flat angles P-C4'-P energy: -49.965 tors. eta vs tors. theta energy: -88.010 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1234.218542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.218542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.618542 (E_RNA) where: Base-Base interactions energy: -714.856 where: short stacking energy: -297.904 Base-Backbone interact. energy: -0.753 local terms energy: -344.009938 where: bonds (distance) C4'-P energy: -64.488 bonds (distance) P-C4' energy: -64.060 flat angles C4'-P-C4' energy: -81.464 flat angles P-C4'-P energy: -48.818 tors. eta vs tors. theta energy: -85.179 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1181.250525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.250525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.650525 (E_RNA) where: Base-Base interactions energy: -689.158 where: short stacking energy: -287.375 Base-Backbone interact. energy: -1.865 local terms energy: -315.627197 where: bonds (distance) C4'-P energy: -60.654 bonds (distance) P-C4' energy: -55.503 flat angles C4'-P-C4' energy: -67.139 flat angles P-C4'-P energy: -47.367 tors. eta vs tors. theta energy: -84.964 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1186.965092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.965092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.965092 (E_RNA) where: Base-Base interactions energy: -732.192 where: short stacking energy: -275.238 Base-Backbone interact. energy: -0.534 local terms energy: -301.239100 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -69.584 flat angles C4'-P-C4' energy: -63.887 flat angles P-C4'-P energy: -41.585 tors. eta vs tors. theta energy: -73.113 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1060.439305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.439305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.039305 (E_RNA) where: Base-Base interactions energy: -599.631 where: short stacking energy: -248.902 Base-Backbone interact. energy: -0.809 local terms energy: -283.599276 where: bonds (distance) C4'-P energy: -61.362 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -66.309 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -65.154 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -989.542173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.542173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.342173 (E_RNA) where: Base-Base interactions energy: -546.264 where: short stacking energy: -231.719 Base-Backbone interact. energy: -1.728 local terms energy: -263.350187 where: bonds (distance) C4'-P energy: -55.613 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -67.197 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -53.572 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -964.158132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.158132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.758132 (E_RNA) where: Base-Base interactions energy: -521.883 where: short stacking energy: -212.832 Base-Backbone interact. energy: -0.136 local terms energy: -265.738544 where: bonds (distance) C4'-P energy: -54.896 bonds (distance) P-C4' energy: -65.299 flat angles C4'-P-C4' energy: -61.960 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -953.730550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.730550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.130550 (E_RNA) where: Base-Base interactions energy: -557.688 where: short stacking energy: -232.351 Base-Backbone interact. energy: -1.305 local terms energy: -247.137262 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -61.432 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -63.951 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1422.428156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.428156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.628156 (E_RNA) where: Base-Base interactions energy: -871.181 where: short stacking energy: -341.743 Base-Backbone interact. energy: -1.329 local terms energy: -377.117587 where: bonds (distance) C4'-P energy: -77.040 bonds (distance) P-C4' energy: -67.625 flat angles C4'-P-C4' energy: -85.559 flat angles P-C4'-P energy: -52.994 tors. eta vs tors. theta energy: -93.899 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1383.503886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.503886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.503886 (E_RNA) where: Base-Base interactions energy: -866.352 where: short stacking energy: -338.445 Base-Backbone interact. energy: 0.649 local terms energy: -346.800274 where: bonds (distance) C4'-P energy: -62.558 bonds (distance) P-C4' energy: -67.000 flat angles C4'-P-C4' energy: -78.745 flat angles P-C4'-P energy: -49.919 tors. eta vs tors. theta energy: -88.579 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1355.946495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.946495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.746495 (E_RNA) where: Base-Base interactions energy: -831.052 where: short stacking energy: -343.827 Base-Backbone interact. energy: 0.401 local terms energy: -347.094841 where: bonds (distance) C4'-P energy: -62.891 bonds (distance) P-C4' energy: -72.363 flat angles C4'-P-C4' energy: -71.259 flat angles P-C4'-P energy: -48.504 tors. eta vs tors. theta energy: -92.078 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1237.795452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.795452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.795452 (E_RNA) where: Base-Base interactions energy: -731.222 where: short stacking energy: -291.389 Base-Backbone interact. energy: -2.498 local terms energy: -324.075596 where: bonds (distance) C4'-P energy: -67.677 bonds (distance) P-C4' energy: -57.676 flat angles C4'-P-C4' energy: -71.033 flat angles P-C4'-P energy: -51.913 tors. eta vs tors. theta energy: -75.776 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1172.149703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.149703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.349703 (E_RNA) where: Base-Base interactions energy: -727.786 where: short stacking energy: -295.798 Base-Backbone interact. energy: 7.850 local terms energy: -306.413158 where: bonds (distance) C4'-P energy: -57.577 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -74.198 flat angles P-C4'-P energy: -42.700 tors. eta vs tors. theta energy: -77.056 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1174.993448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.993448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.593448 (E_RNA) where: Base-Base interactions energy: -683.972 where: short stacking energy: -294.967 Base-Backbone interact. energy: -1.118 local terms energy: -313.503473 where: bonds (distance) C4'-P energy: -55.292 bonds (distance) P-C4' energy: -67.772 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -54.413 tors. eta vs tors. theta energy: -82.392 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1079.541579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.541579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.541579 (E_RNA) where: Base-Base interactions energy: -607.760 where: short stacking energy: -240.431 Base-Backbone interact. energy: -0.297 local terms energy: -300.484641 where: bonds (distance) C4'-P energy: -68.941 bonds (distance) P-C4' energy: -61.961 flat angles C4'-P-C4' energy: -58.623 flat angles P-C4'-P energy: -46.438 tors. eta vs tors. theta energy: -64.521 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -962.975131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.975131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.375131 (E_RNA) where: Base-Base interactions energy: -535.963 where: short stacking energy: -242.103 Base-Backbone interact. energy: -1.700 local terms energy: -250.711820 where: bonds (distance) C4'-P energy: -67.254 bonds (distance) P-C4' energy: -56.160 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -998.867681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.867681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.867681 (E_RNA) where: Base-Base interactions energy: -553.953 where: short stacking energy: -227.173 Base-Backbone interact. energy: 2.082 local terms energy: -275.996817 where: bonds (distance) C4'-P energy: -63.155 bonds (distance) P-C4' energy: -59.813 flat angles C4'-P-C4' energy: -60.745 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -55.757 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -984.260223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.260223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.260223 (E_RNA) where: Base-Base interactions energy: -586.608 where: short stacking energy: -218.641 Base-Backbone interact. energy: 2.229 local terms energy: -255.882072 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -74.546 flat angles P-C4'-P energy: -38.238 tors. eta vs tors. theta energy: -58.105 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1428.550448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.550448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.550448 (E_RNA) where: Base-Base interactions energy: -879.529 where: short stacking energy: -349.960 Base-Backbone interact. energy: 0.629 local terms energy: -378.650727 where: bonds (distance) C4'-P energy: -66.540 bonds (distance) P-C4' energy: -66.438 flat angles C4'-P-C4' energy: -79.032 flat angles P-C4'-P energy: -59.031 tors. eta vs tors. theta energy: -107.610 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1385.517183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.517183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.117183 (E_RNA) where: Base-Base interactions energy: -845.142 where: short stacking energy: -341.340 Base-Backbone interact. energy: -3.003 local terms energy: -360.971708 where: bonds (distance) C4'-P energy: -74.573 bonds (distance) P-C4' energy: -68.706 flat angles C4'-P-C4' energy: -79.260 flat angles P-C4'-P energy: -42.195 tors. eta vs tors. theta energy: -96.238 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1331.169071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.169071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.769071 (E_RNA) where: Base-Base interactions energy: -800.434 where: short stacking energy: -321.663 Base-Backbone interact. energy: -1.039 local terms energy: -353.295561 where: bonds (distance) C4'-P energy: -67.945 bonds (distance) P-C4' energy: -71.541 flat angles C4'-P-C4' energy: -72.173 flat angles P-C4'-P energy: -48.812 tors. eta vs tors. theta energy: -92.825 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1198.811166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.811166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.811166 (E_RNA) where: Base-Base interactions energy: -691.220 where: short stacking energy: -279.833 Base-Backbone interact. energy: -2.404 local terms energy: -325.187054 where: bonds (distance) C4'-P energy: -61.247 bonds (distance) P-C4' energy: -72.948 flat angles C4'-P-C4' energy: -75.971 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -79.081 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1211.825898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.825898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.025898 (E_RNA) where: Base-Base interactions energy: -733.409 where: short stacking energy: -313.036 Base-Backbone interact. energy: -2.677 local terms energy: -329.940062 where: bonds (distance) C4'-P energy: -56.775 bonds (distance) P-C4' energy: -67.059 flat angles C4'-P-C4' energy: -77.768 flat angles P-C4'-P energy: -38.164 tors. eta vs tors. theta energy: -90.174 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1154.006672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.006672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.806672 (E_RNA) where: Base-Base interactions energy: -656.344 where: short stacking energy: -267.264 Base-Backbone interact. energy: 0.359 local terms energy: -319.822422 where: bonds (distance) C4'-P energy: -64.075 bonds (distance) P-C4' energy: -71.257 flat angles C4'-P-C4' energy: -69.604 flat angles P-C4'-P energy: -45.062 tors. eta vs tors. theta energy: -69.825 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1083.127034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.127034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.727034 (E_RNA) where: Base-Base interactions energy: -607.636 where: short stacking energy: -259.706 Base-Backbone interact. energy: 0.177 local terms energy: -299.268756 where: bonds (distance) C4'-P energy: -62.327 bonds (distance) P-C4' energy: -58.825 flat angles C4'-P-C4' energy: -62.812 flat angles P-C4'-P energy: -52.177 tors. eta vs tors. theta energy: -63.128 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -964.093556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.093556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.093556 (E_RNA) where: Base-Base interactions energy: -527.196 where: short stacking energy: -210.450 Base-Backbone interact. energy: -0.674 local terms energy: -265.223004 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -66.242 flat angles C4'-P-C4' energy: -58.115 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -58.414 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -980.281159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.281159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.681159 (E_RNA) where: Base-Base interactions energy: -516.496 where: short stacking energy: -204.219 Base-Backbone interact. energy: -1.927 local terms energy: -287.257841 where: bonds (distance) C4'-P energy: -53.139 bonds (distance) P-C4' energy: -70.691 flat angles C4'-P-C4' energy: -64.824 flat angles P-C4'-P energy: -40.595 tors. eta vs tors. theta energy: -58.010 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -988.923035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.923035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.923035 (E_RNA) where: Base-Base interactions energy: -572.675 where: short stacking energy: -228.868 Base-Backbone interact. energy: -1.385 local terms energy: -270.863357 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -57.377 flat angles C4'-P-C4' energy: -61.492 flat angles P-C4'-P energy: -47.468 tors. eta vs tors. theta energy: -53.696 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1385.380845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.380845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.180845 (E_RNA) where: Base-Base interactions energy: -846.797 where: short stacking energy: -337.375 Base-Backbone interact. energy: -2.445 local terms energy: -357.938571 where: bonds (distance) C4'-P energy: -62.416 bonds (distance) P-C4' energy: -71.727 flat angles C4'-P-C4' energy: -77.418 flat angles P-C4'-P energy: -47.656 tors. eta vs tors. theta energy: -98.721 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1401.220265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.220265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.220265 (E_RNA) where: Base-Base interactions energy: -865.057 where: short stacking energy: -334.027 Base-Backbone interact. energy: 0.425 local terms energy: -356.587853 where: bonds (distance) C4'-P energy: -65.446 bonds (distance) P-C4' energy: -69.354 flat angles C4'-P-C4' energy: -71.444 flat angles P-C4'-P energy: -46.157 tors. eta vs tors. theta energy: -104.187 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1332.911635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.911635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.311635 (E_RNA) where: Base-Base interactions energy: -812.793 where: short stacking energy: -318.915 Base-Backbone interact. energy: -0.386 local terms energy: -345.133164 where: bonds (distance) C4'-P energy: -64.925 bonds (distance) P-C4' energy: -59.832 flat angles C4'-P-C4' energy: -71.245 flat angles P-C4'-P energy: -53.883 tors. eta vs tors. theta energy: -95.248 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1199.223804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.223804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.023804 (E_RNA) where: Base-Base interactions energy: -710.503 where: short stacking energy: -287.910 Base-Backbone interact. energy: -1.377 local terms energy: -309.143386 where: bonds (distance) C4'-P energy: -63.396 bonds (distance) P-C4' energy: -63.389 flat angles C4'-P-C4' energy: -67.511 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -80.979 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1188.236430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.236430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.836430 (E_RNA) where: Base-Base interactions energy: -730.921 where: short stacking energy: -272.606 Base-Backbone interact. energy: -0.870 local terms energy: -307.046233 where: bonds (distance) C4'-P energy: -63.690 bonds (distance) P-C4' energy: -59.338 flat angles C4'-P-C4' energy: -70.289 flat angles P-C4'-P energy: -48.845 tors. eta vs tors. theta energy: -64.885 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1134.234412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.234412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.634412 (E_RNA) where: Base-Base interactions energy: -656.800 where: short stacking energy: -264.794 Base-Backbone interact. energy: -0.083 local terms energy: -302.751815 where: bonds (distance) C4'-P energy: -65.631 bonds (distance) P-C4' energy: -64.599 flat angles C4'-P-C4' energy: -65.922 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -69.475 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1057.667043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.667043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.467043 (E_RNA) where: Base-Base interactions energy: -589.306 where: short stacking energy: -242.840 Base-Backbone interact. energy: -2.007 local terms energy: -288.153745 where: bonds (distance) C4'-P energy: -63.991 bonds (distance) P-C4' energy: -63.122 flat angles C4'-P-C4' energy: -72.944 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -55.927 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -983.604119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.604119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.204119 (E_RNA) where: Base-Base interactions energy: -555.135 where: short stacking energy: -217.946 Base-Backbone interact. energy: 0.156 local terms energy: -261.225826 where: bonds (distance) C4'-P energy: -50.905 bonds (distance) P-C4' energy: -70.132 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -968.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.657388 (E_RNA) where: Base-Base interactions energy: -530.639 where: short stacking energy: -208.607 Base-Backbone interact. energy: 1.173 local terms energy: -271.190826 where: bonds (distance) C4'-P energy: -59.503 bonds (distance) P-C4' energy: -60.007 flat angles C4'-P-C4' energy: -69.227 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -962.451372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.451372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.051372 (E_RNA) where: Base-Base interactions energy: -575.935 where: short stacking energy: -229.223 Base-Backbone interact. energy: 1.264 local terms energy: -238.380658 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -62.386 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -57.017 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1379.278043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.278043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.878043 (E_RNA) where: Base-Base interactions energy: -827.234 where: short stacking energy: -314.871 Base-Backbone interact. energy: -3.535 local terms energy: -372.109755 where: bonds (distance) C4'-P energy: -74.254 bonds (distance) P-C4' energy: -73.679 flat angles C4'-P-C4' energy: -78.647 flat angles P-C4'-P energy: -52.851 tors. eta vs tors. theta energy: -92.678 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1408.505728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.505728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.505728 (E_RNA) where: Base-Base interactions energy: -873.883 where: short stacking energy: -365.310 Base-Backbone interact. energy: -0.185 local terms energy: -354.438249 where: bonds (distance) C4'-P energy: -64.134 bonds (distance) P-C4' energy: -63.862 flat angles C4'-P-C4' energy: -76.810 flat angles P-C4'-P energy: -44.532 tors. eta vs tors. theta energy: -105.100 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1302.877225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.877225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.877225 (E_RNA) where: Base-Base interactions energy: -788.461 where: short stacking energy: -302.066 Base-Backbone interact. energy: 0.073 local terms energy: -334.488638 where: bonds (distance) C4'-P energy: -57.158 bonds (distance) P-C4' energy: -65.098 flat angles C4'-P-C4' energy: -71.883 flat angles P-C4'-P energy: -52.893 tors. eta vs tors. theta energy: -87.457 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1212.734837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.734837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.334837 (E_RNA) where: Base-Base interactions energy: -743.073 where: short stacking energy: -315.855 Base-Backbone interact. energy: -1.983 local terms energy: -318.278544 where: bonds (distance) C4'-P energy: -59.539 bonds (distance) P-C4' energy: -61.741 flat angles C4'-P-C4' energy: -70.606 flat angles P-C4'-P energy: -39.903 tors. eta vs tors. theta energy: -86.489 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1196.427762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.427762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.227762 (E_RNA) where: Base-Base interactions energy: -685.371 where: short stacking energy: -257.745 Base-Backbone interact. energy: -1.896 local terms energy: -330.961587 where: bonds (distance) C4'-P energy: -69.339 bonds (distance) P-C4' energy: -63.784 flat angles C4'-P-C4' energy: -78.384 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -77.869 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1152.232626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.232626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.032626 (E_RNA) where: Base-Base interactions energy: -683.791 where: short stacking energy: -279.694 Base-Backbone interact. energy: -1.188 local terms energy: -289.053658 where: bonds (distance) C4'-P energy: -53.511 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -65.956 flat angles P-C4'-P energy: -45.277 tors. eta vs tors. theta energy: -77.989 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1086.287764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.287764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.287764 (E_RNA) where: Base-Base interactions energy: -614.205 where: short stacking energy: -265.167 Base-Backbone interact. energy: -0.841 local terms energy: -291.241673 where: bonds (distance) C4'-P energy: -55.724 bonds (distance) P-C4' energy: -60.443 flat angles C4'-P-C4' energy: -66.507 flat angles P-C4'-P energy: -47.824 tors. eta vs tors. theta energy: -60.743 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1000.638638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.638638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.038638 (E_RNA) where: Base-Base interactions energy: -555.721 where: short stacking energy: -224.456 Base-Backbone interact. energy: 0.027 local terms energy: -270.345039 where: bonds (distance) C4'-P energy: -52.857 bonds (distance) P-C4' energy: -66.011 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -59.785 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -940.630382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.630382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.830382 (E_RNA) where: Base-Base interactions energy: -521.547 where: short stacking energy: -209.168 Base-Backbone interact. energy: 0.793 local terms energy: -247.076487 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -66.754 flat angles C4'-P-C4' energy: -63.131 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -988.262230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.262230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.862230 (E_RNA) where: Base-Base interactions energy: -568.625 where: short stacking energy: -229.083 Base-Backbone interact. energy: -0.253 local terms energy: -269.984735 where: bonds (distance) C4'-P energy: -54.497 bonds (distance) P-C4' energy: -61.471 flat angles C4'-P-C4' energy: -66.200 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -55.106 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1420.124742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.124742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.924742 (E_RNA) where: Base-Base interactions energy: -869.007 where: short stacking energy: -350.724 Base-Backbone interact. energy: -0.237 local terms energy: -372.681618 where: bonds (distance) C4'-P energy: -69.186 bonds (distance) P-C4' energy: -71.446 flat angles C4'-P-C4' energy: -78.490 flat angles P-C4'-P energy: -50.250 tors. eta vs tors. theta energy: -103.308 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1384.678715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.678715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.078715 (E_RNA) where: Base-Base interactions energy: -849.493 where: short stacking energy: -337.254 Base-Backbone interact. energy: -3.297 local terms energy: -357.288809 where: bonds (distance) C4'-P energy: -65.284 bonds (distance) P-C4' energy: -69.190 flat angles C4'-P-C4' energy: -78.351 flat angles P-C4'-P energy: -50.648 tors. eta vs tors. theta energy: -93.816 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1294.587973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.587973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.187973 (E_RNA) where: Base-Base interactions energy: -804.767 where: short stacking energy: -340.623 Base-Backbone interact. energy: -1.104 local terms energy: -312.317239 where: bonds (distance) C4'-P energy: -55.833 bonds (distance) P-C4' energy: -58.851 flat angles C4'-P-C4' energy: -63.309 flat angles P-C4'-P energy: -41.565 tors. eta vs tors. theta energy: -92.760 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1218.287252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.287252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.087252 (E_RNA) where: Base-Base interactions energy: -770.718 where: short stacking energy: -311.196 Base-Backbone interact. energy: -1.108 local terms energy: -295.260842 where: bonds (distance) C4'-P energy: -51.549 bonds (distance) P-C4' energy: -55.253 flat angles C4'-P-C4' energy: -65.111 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -83.680 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1170.059976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.059976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.459976 (E_RNA) where: Base-Base interactions energy: -669.658 where: short stacking energy: -279.123 Base-Backbone interact. energy: -0.494 local terms energy: -325.307255 where: bonds (distance) C4'-P energy: -64.867 bonds (distance) P-C4' energy: -61.748 flat angles C4'-P-C4' energy: -65.259 flat angles P-C4'-P energy: -55.674 tors. eta vs tors. theta energy: -77.759 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1148.118489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.118489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.118489 (E_RNA) where: Base-Base interactions energy: -660.955 where: short stacking energy: -287.328 Base-Backbone interact. energy: 1.857 local terms energy: -318.020485 where: bonds (distance) C4'-P energy: -56.221 bonds (distance) P-C4' energy: -63.062 flat angles C4'-P-C4' energy: -79.386 flat angles P-C4'-P energy: -45.654 tors. eta vs tors. theta energy: -73.698 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1004.714892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.714892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.914892 (E_RNA) where: Base-Base interactions energy: -563.917 where: short stacking energy: -224.294 Base-Backbone interact. energy: -0.027 local terms energy: -267.970895 where: bonds (distance) C4'-P energy: -70.557 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -63.299 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -56.738 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1069.717280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.717280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.517280 (E_RNA) where: Base-Base interactions energy: -611.815 where: short stacking energy: -261.819 Base-Backbone interact. energy: -1.421 local terms energy: -287.282005 where: bonds (distance) C4'-P energy: -59.404 bonds (distance) P-C4' energy: -57.240 flat angles C4'-P-C4' energy: -61.064 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -72.605 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1033.360781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.360781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.560781 (E_RNA) where: Base-Base interactions energy: -609.506 where: short stacking energy: -257.655 Base-Backbone interact. energy: -1.071 local terms energy: -276.983812 where: bonds (distance) C4'-P energy: -68.197 bonds (distance) P-C4' energy: -53.704 flat angles C4'-P-C4' energy: -56.677 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -66.417 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -926.163355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.163355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.163355 (E_RNA) where: Base-Base interactions energy: -496.024 where: short stacking energy: -204.606 Base-Backbone interact. energy: 2.860 local terms energy: -261.999387 where: bonds (distance) C4'-P energy: -61.424 bonds (distance) P-C4' energy: -62.507 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1435.302773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.302773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.102773 (E_RNA) where: Base-Base interactions energy: -889.231 where: short stacking energy: -352.083 Base-Backbone interact. energy: -1.087 local terms energy: -366.784672 where: bonds (distance) C4'-P energy: -61.781 bonds (distance) P-C4' energy: -70.370 flat angles C4'-P-C4' energy: -75.553 flat angles P-C4'-P energy: -50.663 tors. eta vs tors. theta energy: -108.417 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1349.230742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.230742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.030742 (E_RNA) where: Base-Base interactions energy: -814.376 where: short stacking energy: -322.110 Base-Backbone interact. energy: -2.520 local terms energy: -354.134156 where: bonds (distance) C4'-P energy: -66.171 bonds (distance) P-C4' energy: -68.825 flat angles C4'-P-C4' energy: -76.910 flat angles P-C4'-P energy: -51.681 tors. eta vs tors. theta energy: -90.546 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1312.106027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.106027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.906027 (E_RNA) where: Base-Base interactions energy: -780.327 where: short stacking energy: -307.438 Base-Backbone interact. energy: -2.475 local terms energy: -351.103894 where: bonds (distance) C4'-P energy: -66.047 bonds (distance) P-C4' energy: -69.170 flat angles C4'-P-C4' energy: -79.482 flat angles P-C4'-P energy: -51.112 tors. eta vs tors. theta energy: -85.293 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1242.218261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.218261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.618261 (E_RNA) where: Base-Base interactions energy: -765.299 where: short stacking energy: -296.761 Base-Backbone interact. energy: 0.586 local terms energy: -329.905159 where: bonds (distance) C4'-P energy: -72.815 bonds (distance) P-C4' energy: -62.151 flat angles C4'-P-C4' energy: -64.423 flat angles P-C4'-P energy: -45.155 tors. eta vs tors. theta energy: -85.362 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1190.546870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.546870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.346870 (E_RNA) where: Base-Base interactions energy: -687.065 where: short stacking energy: -296.479 Base-Backbone interact. energy: -1.706 local terms energy: -323.576211 where: bonds (distance) C4'-P energy: -69.809 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -67.769 flat angles P-C4'-P energy: -53.026 tors. eta vs tors. theta energy: -81.966 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1141.463928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.463928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.263928 (E_RNA) where: Base-Base interactions energy: -653.777 where: short stacking energy: -268.990 Base-Backbone interact. energy: -1.649 local terms energy: -307.836964 where: bonds (distance) C4'-P energy: -62.323 bonds (distance) P-C4' energy: -62.722 flat angles C4'-P-C4' energy: -67.420 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -78.982 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1031.607552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.607552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.607552 (E_RNA) where: Base-Base interactions energy: -570.809 where: short stacking energy: -229.802 Base-Backbone interact. energy: -1.760 local terms energy: -288.038734 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -62.202 flat angles C4'-P-C4' energy: -68.295 flat angles P-C4'-P energy: -46.977 tors. eta vs tors. theta energy: -58.169 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1030.314510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.314510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.914510 (E_RNA) where: Base-Base interactions energy: -574.256 where: short stacking energy: -243.966 Base-Backbone interact. energy: -0.885 local terms energy: -278.773571 where: bonds (distance) C4'-P energy: -49.733 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -71.496 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -71.739 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -990.184069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.184069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.384069 (E_RNA) where: Base-Base interactions energy: -590.510 where: short stacking energy: -223.984 Base-Backbone interact. energy: 1.246 local terms energy: -255.119510 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -53.306 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -934.063490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.063490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.863490 (E_RNA) where: Base-Base interactions energy: -510.984 where: short stacking energy: -199.005 Base-Backbone interact. energy: 0.785 local terms energy: -245.664221 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -62.644 flat angles P-C4'-P energy: -41.305 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1424.141033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.141033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.941033 (E_RNA) where: Base-Base interactions energy: -879.510 where: short stacking energy: -339.531 Base-Backbone interact. energy: -1.452 local terms energy: -364.978436 where: bonds (distance) C4'-P energy: -67.063 bonds (distance) P-C4' energy: -72.342 flat angles C4'-P-C4' energy: -77.218 flat angles P-C4'-P energy: -54.725 tors. eta vs tors. theta energy: -93.631 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1329.725309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.725309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.325309 (E_RNA) where: Base-Base interactions energy: -803.539 where: short stacking energy: -319.186 Base-Backbone interact. energy: -1.778 local terms energy: -348.008210 where: bonds (distance) C4'-P energy: -61.309 bonds (distance) P-C4' energy: -70.635 flat angles C4'-P-C4' energy: -71.156 flat angles P-C4'-P energy: -53.000 tors. eta vs tors. theta energy: -91.908 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1330.213069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.213069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.813069 (E_RNA) where: Base-Base interactions energy: -798.334 where: short stacking energy: -329.467 Base-Backbone interact. energy: -2.990 local terms energy: -352.489088 where: bonds (distance) C4'-P energy: -58.020 bonds (distance) P-C4' energy: -68.129 flat angles C4'-P-C4' energy: -77.978 flat angles P-C4'-P energy: -51.986 tors. eta vs tors. theta energy: -96.375 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1213.165720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.165720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.365720 (E_RNA) where: Base-Base interactions energy: -760.570 where: short stacking energy: -308.304 Base-Backbone interact. energy: 0.989 local terms energy: -307.785156 where: bonds (distance) C4'-P energy: -60.557 bonds (distance) P-C4' energy: -61.053 flat angles C4'-P-C4' energy: -65.609 flat angles P-C4'-P energy: -43.110 tors. eta vs tors. theta energy: -77.455 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1209.813559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.813559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.813559 (E_RNA) where: Base-Base interactions energy: -734.864 where: short stacking energy: -329.230 Base-Backbone interact. energy: -1.038 local terms energy: -302.911683 where: bonds (distance) C4'-P energy: -57.001 bonds (distance) P-C4' energy: -61.709 flat angles C4'-P-C4' energy: -61.942 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -83.277 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1170.206484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.206484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.006484 (E_RNA) where: Base-Base interactions energy: -668.931 where: short stacking energy: -277.787 Base-Backbone interact. energy: -0.410 local terms energy: -322.665211 where: bonds (distance) C4'-P energy: -57.555 bonds (distance) P-C4' energy: -67.745 flat angles C4'-P-C4' energy: -72.120 flat angles P-C4'-P energy: -47.519 tors. eta vs tors. theta energy: -77.726 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1044.804798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.804798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.204798 (E_RNA) where: Base-Base interactions energy: -570.771 where: short stacking energy: -240.514 Base-Backbone interact. energy: -1.059 local terms energy: -298.374762 where: bonds (distance) C4'-P energy: -64.353 bonds (distance) P-C4' energy: -66.633 flat angles C4'-P-C4' energy: -59.451 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -67.248 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1043.273916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.273916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.273916 (E_RNA) where: Base-Base interactions energy: -580.304 where: short stacking energy: -250.644 Base-Backbone interact. energy: 6.465 local terms energy: -298.434478 where: bonds (distance) C4'-P energy: -62.976 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -50.915 tors. eta vs tors. theta energy: -73.108 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -969.732532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.732532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.532532 (E_RNA) where: Base-Base interactions energy: -515.187 where: short stacking energy: -208.003 Base-Backbone interact. energy: -1.678 local terms energy: -274.667713 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -67.664 flat angles C4'-P-C4' energy: -62.470 flat angles P-C4'-P energy: -44.950 tors. eta vs tors. theta energy: -52.446 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -959.141123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.141123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.341123 (E_RNA) where: Base-Base interactions energy: -581.455 where: short stacking energy: -231.714 Base-Backbone interact. energy: -1.977 local terms energy: -229.910092 where: bonds (distance) C4'-P energy: -50.070 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -58.602 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1414.971033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.971033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.371033 (E_RNA) where: Base-Base interactions energy: -880.028 where: short stacking energy: -351.538 Base-Backbone interact. energy: -1.467 local terms energy: -358.875382 where: bonds (distance) C4'-P energy: -73.415 bonds (distance) P-C4' energy: -63.092 flat angles C4'-P-C4' energy: -76.652 flat angles P-C4'-P energy: -44.418 tors. eta vs tors. theta energy: -101.298 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1347.417864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.417864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.417864 (E_RNA) where: Base-Base interactions energy: -814.525 where: short stacking energy: -324.669 Base-Backbone interact. energy: 0.608 local terms energy: -353.501068 where: bonds (distance) C4'-P energy: -61.394 bonds (distance) P-C4' energy: -76.162 flat angles C4'-P-C4' energy: -72.662 flat angles P-C4'-P energy: -48.273 tors. eta vs tors. theta energy: -95.010 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1351.238890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.238890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.038890 (E_RNA) where: Base-Base interactions energy: -829.945 where: short stacking energy: -341.287 Base-Backbone interact. energy: -1.166 local terms energy: -341.927662 where: bonds (distance) C4'-P energy: -62.527 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -77.778 flat angles P-C4'-P energy: -53.181 tors. eta vs tors. theta energy: -96.035 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1249.606908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.606908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.406908 (E_RNA) where: Base-Base interactions energy: -738.588 where: short stacking energy: -310.256 Base-Backbone interact. energy: 1.879 local terms energy: -334.697779 where: bonds (distance) C4'-P energy: -72.343 bonds (distance) P-C4' energy: -68.035 flat angles C4'-P-C4' energy: -63.090 flat angles P-C4'-P energy: -44.983 tors. eta vs tors. theta energy: -86.247 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1191.234333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.234333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.634333 (E_RNA) where: Base-Base interactions energy: -755.838 where: short stacking energy: -296.210 Base-Backbone interact. energy: 0.838 local terms energy: -279.634894 where: bonds (distance) C4'-P energy: -57.406 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -60.005 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -80.663 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1152.245720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.245720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.445720 (E_RNA) where: Base-Base interactions energy: -644.804 where: short stacking energy: -290.791 Base-Backbone interact. energy: -0.626 local terms energy: -334.016220 where: bonds (distance) C4'-P energy: -69.167 bonds (distance) P-C4' energy: -66.542 flat angles C4'-P-C4' energy: -77.439 flat angles P-C4'-P energy: -45.771 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1037.457721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.457721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.657721 (E_RNA) where: Base-Base interactions energy: -576.841 where: short stacking energy: -248.919 Base-Backbone interact. energy: 1.274 local terms energy: -289.090596 where: bonds (distance) C4'-P energy: -62.360 bonds (distance) P-C4' energy: -61.086 flat angles C4'-P-C4' energy: -64.393 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -68.681 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1006.438883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.438883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.238883 (E_RNA) where: Base-Base interactions energy: -556.711 where: short stacking energy: -229.286 Base-Backbone interact. energy: -0.691 local terms energy: -279.836556 where: bonds (distance) C4'-P energy: -59.593 bonds (distance) P-C4' energy: -55.403 flat angles C4'-P-C4' energy: -58.646 flat angles P-C4'-P energy: -48.234 tors. eta vs tors. theta energy: -57.960 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -988.357116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.357116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.757116 (E_RNA) where: Base-Base interactions energy: -560.200 where: short stacking energy: -232.321 Base-Backbone interact. energy: -0.202 local terms energy: -253.355809 where: bonds (distance) C4'-P energy: -55.051 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -57.705 flat angles P-C4'-P energy: -40.423 tors. eta vs tors. theta energy: -52.738 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -971.007443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.007443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.207443 (E_RNA) where: Base-Base interactions energy: -580.205 where: short stacking energy: -218.249 Base-Backbone interact. energy: 1.180 local terms energy: -246.182086 where: bonds (distance) C4'-P energy: -56.966 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -68.420 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1399.938643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.938643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.538643 (E_RNA) where: Base-Base interactions energy: -860.994 where: short stacking energy: -331.802 Base-Backbone interact. energy: -2.033 local terms energy: -360.511290 where: bonds (distance) C4'-P energy: -61.412 bonds (distance) P-C4' energy: -74.372 flat angles C4'-P-C4' energy: -74.171 flat angles P-C4'-P energy: -51.177 tors. eta vs tors. theta energy: -99.379 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1340.109725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.109725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.909725 (E_RNA) where: Base-Base interactions energy: -818.551 where: short stacking energy: -336.827 Base-Backbone interact. energy: 0.316 local terms energy: -343.673883 where: bonds (distance) C4'-P energy: -63.721 bonds (distance) P-C4' energy: -75.746 flat angles C4'-P-C4' energy: -68.379 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -93.685 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1350.757668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.757668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.357668 (E_RNA) where: Base-Base interactions energy: -813.891 where: short stacking energy: -325.261 Base-Backbone interact. energy: -4.274 local terms energy: -356.192632 where: bonds (distance) C4'-P energy: -73.170 bonds (distance) P-C4' energy: -67.613 flat angles C4'-P-C4' energy: -75.614 flat angles P-C4'-P energy: -45.572 tors. eta vs tors. theta energy: -94.223 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1251.421923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.421923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.821923 (E_RNA) where: Base-Base interactions energy: -750.536 where: short stacking energy: -310.165 Base-Backbone interact. energy: -3.376 local terms energy: -322.910297 where: bonds (distance) C4'-P energy: -61.409 bonds (distance) P-C4' energy: -68.078 flat angles C4'-P-C4' energy: -73.641 flat angles P-C4'-P energy: -39.465 tors. eta vs tors. theta energy: -80.317 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1204.704854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.704854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.904854 (E_RNA) where: Base-Base interactions energy: -738.149 where: short stacking energy: -285.900 Base-Backbone interact. energy: -0.394 local terms energy: -311.361432 where: bonds (distance) C4'-P energy: -55.413 bonds (distance) P-C4' energy: -71.685 flat angles C4'-P-C4' energy: -64.958 flat angles P-C4'-P energy: -44.818 tors. eta vs tors. theta energy: -74.487 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1163.518410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.518410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.518410 (E_RNA) where: Base-Base interactions energy: -690.189 where: short stacking energy: -273.722 Base-Backbone interact. energy: -2.462 local terms energy: -290.867659 where: bonds (distance) C4'-P energy: -66.604 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -68.048 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -72.963 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1043.590582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.590582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.190582 (E_RNA) where: Base-Base interactions energy: -604.596 where: short stacking energy: -250.266 Base-Backbone interact. energy: -1.216 local terms energy: -261.379276 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -63.189 flat angles C4'-P-C4' energy: -59.435 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -63.696 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1000.660089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.660089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.060089 (E_RNA) where: Base-Base interactions energy: -542.675 where: short stacking energy: -236.995 Base-Backbone interact. energy: -1.665 local terms energy: -281.719524 where: bonds (distance) C4'-P energy: -57.573 bonds (distance) P-C4' energy: -58.720 flat angles C4'-P-C4' energy: -66.089 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -63.084 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -990.428769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.428769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.828769 (E_RNA) where: Base-Base interactions energy: -583.863 where: short stacking energy: -219.738 Base-Backbone interact. energy: 3.094 local terms energy: -262.059621 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -65.413 flat angles C4'-P-C4' energy: -60.064 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -964.451583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.451583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.851583 (E_RNA) where: Base-Base interactions energy: -546.072 where: short stacking energy: -225.191 Base-Backbone interact. energy: 2.197 local terms energy: -245.977272 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -56.856 flat angles C4'-P-C4' energy: -69.676 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1440.681145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.681145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.481145 (E_RNA) where: Base-Base interactions energy: -878.673 where: short stacking energy: -339.482 Base-Backbone interact. energy: -1.510 local terms energy: -382.298260 where: bonds (distance) C4'-P energy: -75.590 bonds (distance) P-C4' energy: -68.025 flat angles C4'-P-C4' energy: -77.688 flat angles P-C4'-P energy: -52.442 tors. eta vs tors. theta energy: -108.553 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1350.777011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.777011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.777011 (E_RNA) where: Base-Base interactions energy: -824.272 where: short stacking energy: -323.610 Base-Backbone interact. energy: -1.389 local terms energy: -345.115790 where: bonds (distance) C4'-P energy: -62.579 bonds (distance) P-C4' energy: -65.027 flat angles C4'-P-C4' energy: -74.418 flat angles P-C4'-P energy: -45.995 tors. eta vs tors. theta energy: -97.097 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1339.848178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.848178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.448178 (E_RNA) where: Base-Base interactions energy: -813.988 where: short stacking energy: -310.261 Base-Backbone interact. energy: 2.959 local terms energy: -352.419648 where: bonds (distance) C4'-P energy: -66.318 bonds (distance) P-C4' energy: -67.921 flat angles C4'-P-C4' energy: -76.088 flat angles P-C4'-P energy: -50.838 tors. eta vs tors. theta energy: -91.254 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1200.474565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.474565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.274565 (E_RNA) where: Base-Base interactions energy: -725.495 where: short stacking energy: -277.500 Base-Backbone interact. energy: -2.342 local terms energy: -321.437454 where: bonds (distance) C4'-P energy: -66.052 bonds (distance) P-C4' energy: -63.400 flat angles C4'-P-C4' energy: -70.106 flat angles P-C4'-P energy: -48.021 tors. eta vs tors. theta energy: -73.858 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1215.255271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.255271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.255271 (E_RNA) where: Base-Base interactions energy: -711.593 where: short stacking energy: -293.874 Base-Backbone interact. energy: -1.764 local terms energy: -321.897800 where: bonds (distance) C4'-P energy: -55.973 bonds (distance) P-C4' energy: -60.778 flat angles C4'-P-C4' energy: -74.261 flat angles P-C4'-P energy: -51.523 tors. eta vs tors. theta energy: -79.363 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -1137.423242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.423242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.423242 (E_RNA) where: Base-Base interactions energy: -668.994 where: short stacking energy: -265.782 Base-Backbone interact. energy: -0.383 local terms energy: -288.045895 where: bonds (distance) C4'-P energy: -53.620 bonds (distance) P-C4' energy: -65.683 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -47.784 tors. eta vs tors. theta energy: -68.898 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1043.618631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.618631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.018631 (E_RNA) where: Base-Base interactions energy: -586.213 where: short stacking energy: -244.956 Base-Backbone interact. energy: 2.328 local terms energy: -285.134143 where: bonds (distance) C4'-P energy: -56.443 bonds (distance) P-C4' energy: -58.970 flat angles C4'-P-C4' energy: -63.251 flat angles P-C4'-P energy: -46.169 tors. eta vs tors. theta energy: -60.301 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1025.151964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.151964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.551964 (E_RNA) where: Base-Base interactions energy: -633.344 where: short stacking energy: -243.913 Base-Backbone interact. energy: 0.628 local terms energy: -244.836266 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: -61.860 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -993.567310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.567310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.367310 (E_RNA) where: Base-Base interactions energy: -554.917 where: short stacking energy: -232.063 Base-Backbone interact. energy: -0.850 local terms energy: -259.599628 where: bonds (distance) C4'-P energy: -50.916 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -59.456 flat angles P-C4'-P energy: -43.085 tors. eta vs tors. theta energy: -66.129 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -938.374984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.374984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.974984 (E_RNA) where: Base-Base interactions energy: -505.443 where: short stacking energy: -208.618 Base-Backbone interact. energy: -0.805 local terms energy: -255.727477 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -60.695 flat angles C4'-P-C4' energy: -59.775 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1400.038929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.038929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.038929 (E_RNA) where: Base-Base interactions energy: -841.059 where: short stacking energy: -343.712 Base-Backbone interact. energy: -1.192 local terms energy: -377.787488 where: bonds (distance) C4'-P energy: -67.334 bonds (distance) P-C4' energy: -75.911 flat angles C4'-P-C4' energy: -78.856 flat angles P-C4'-P energy: -55.837 tors. eta vs tors. theta energy: -99.850 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1403.336147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.336147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.936147 (E_RNA) where: Base-Base interactions energy: -879.150 where: short stacking energy: -357.753 Base-Backbone interact. energy: -0.384 local terms energy: -347.402013 where: bonds (distance) C4'-P energy: -55.031 bonds (distance) P-C4' energy: -67.445 flat angles C4'-P-C4' energy: -69.464 flat angles P-C4'-P energy: -54.077 tors. eta vs tors. theta energy: -101.385 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1352.844637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.844637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.644637 (E_RNA) where: Base-Base interactions energy: -852.236 where: short stacking energy: -335.217 Base-Backbone interact. energy: -2.398 local terms energy: -320.010674 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -66.721 flat angles C4'-P-C4' energy: -72.097 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -88.350 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1238.598129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.598129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.998129 (E_RNA) where: Base-Base interactions energy: -756.576 where: short stacking energy: -302.627 Base-Backbone interact. energy: -1.701 local terms energy: -323.721235 where: bonds (distance) C4'-P energy: -60.602 bonds (distance) P-C4' energy: -66.809 flat angles C4'-P-C4' energy: -71.249 flat angles P-C4'-P energy: -41.317 tors. eta vs tors. theta energy: -83.744 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1166.342443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.342443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.942443 (E_RNA) where: Base-Base interactions energy: -675.163 where: short stacking energy: -268.625 Base-Backbone interact. energy: 0.301 local terms energy: -315.080926 where: bonds (distance) C4'-P energy: -59.176 bonds (distance) P-C4' energy: -74.387 flat angles C4'-P-C4' energy: -72.512 flat angles P-C4'-P energy: -42.482 tors. eta vs tors. theta energy: -66.524 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1192.189790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.189790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.589790 (E_RNA) where: Base-Base interactions energy: -715.167 where: short stacking energy: -275.964 Base-Backbone interact. energy: -1.425 local terms energy: -300.998287 where: bonds (distance) C4'-P energy: -60.092 bonds (distance) P-C4' energy: -60.061 flat angles C4'-P-C4' energy: -70.059 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -73.182 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1084.925286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.925286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.925286 (E_RNA) where: Base-Base interactions energy: -605.767 where: short stacking energy: -272.547 Base-Backbone interact. energy: -1.501 local terms energy: -306.656482 where: bonds (distance) C4'-P energy: -61.470 bonds (distance) P-C4' energy: -65.604 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -79.441 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1029.514602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.514602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.114602 (E_RNA) where: Base-Base interactions energy: -599.093 where: short stacking energy: -224.944 Base-Backbone interact. energy: -1.306 local terms energy: -279.715617 where: bonds (distance) C4'-P energy: -66.936 bonds (distance) P-C4' energy: -58.836 flat angles C4'-P-C4' energy: -64.531 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -54.855 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -963.880555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.880555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.680555 (E_RNA) where: Base-Base interactions energy: -538.631 where: short stacking energy: -219.447 Base-Backbone interact. energy: 1.384 local terms energy: -248.433558 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -54.032 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -53.339 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -898.200468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.200468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.200468 (E_RNA) where: Base-Base interactions energy: -478.196 where: short stacking energy: -204.632 Base-Backbone interact. energy: 0.312 local terms energy: -258.315754 where: bonds (distance) C4'-P energy: -65.344 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -43.897 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1395.994355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.994355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.594355 (E_RNA) where: Base-Base interactions energy: -850.022 where: short stacking energy: -336.760 Base-Backbone interact. energy: 0.865 local terms energy: -370.437766 where: bonds (distance) C4'-P energy: -69.456 bonds (distance) P-C4' energy: -70.174 flat angles C4'-P-C4' energy: -79.104 flat angles P-C4'-P energy: -52.263 tors. eta vs tors. theta energy: -99.441 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1411.534248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.534248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.334248 (E_RNA) where: Base-Base interactions energy: -880.673 where: short stacking energy: -355.392 Base-Backbone interact. energy: -0.210 local terms energy: -352.451803 where: bonds (distance) C4'-P energy: -60.484 bonds (distance) P-C4' energy: -66.344 flat angles C4'-P-C4' energy: -75.636 flat angles P-C4'-P energy: -44.804 tors. eta vs tors. theta energy: -105.184 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1333.143109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.143109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.743109 (E_RNA) where: Base-Base interactions energy: -824.273 where: short stacking energy: -325.635 Base-Backbone interact. energy: -3.285 local terms energy: -329.185183 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -64.383 flat angles C4'-P-C4' energy: -67.671 flat angles P-C4'-P energy: -51.025 tors. eta vs tors. theta energy: -92.523 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1238.327958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.327958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.927958 (E_RNA) where: Base-Base interactions energy: -757.372 where: short stacking energy: -292.861 Base-Backbone interact. energy: -1.109 local terms energy: -321.446323 where: bonds (distance) C4'-P energy: -55.595 bonds (distance) P-C4' energy: -66.913 flat angles C4'-P-C4' energy: -72.964 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -84.610 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1178.992244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.992244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.992244 (E_RNA) where: Base-Base interactions energy: -690.969 where: short stacking energy: -280.297 Base-Backbone interact. energy: 5.548 local terms energy: -313.570707 where: bonds (distance) C4'-P energy: -57.226 bonds (distance) P-C4' energy: -70.998 flat angles C4'-P-C4' energy: -70.898 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -76.569 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1187.650306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.650306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.450306 (E_RNA) where: Base-Base interactions energy: -714.213 where: short stacking energy: -296.089 Base-Backbone interact. energy: -0.996 local terms energy: -294.240466 where: bonds (distance) C4'-P energy: -50.823 bonds (distance) P-C4' energy: -58.101 flat angles C4'-P-C4' energy: -63.495 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -91.194 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1117.423448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.423448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.223448 (E_RNA) where: Base-Base interactions energy: -652.764 where: short stacking energy: -283.303 Base-Backbone interact. energy: -1.035 local terms energy: -285.424301 where: bonds (distance) C4'-P energy: -59.432 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -62.926 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -74.494 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1009.909231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.909231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.509231 (E_RNA) where: Base-Base interactions energy: -548.587 where: short stacking energy: -228.113 Base-Backbone interact. energy: -1.034 local terms energy: -283.888276 where: bonds (distance) C4'-P energy: -63.007 bonds (distance) P-C4' energy: -64.519 flat angles C4'-P-C4' energy: -67.313 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -60.916 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1007.918563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.918563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.518563 (E_RNA) where: Base-Base interactions energy: -593.217 where: short stacking energy: -237.705 Base-Backbone interact. energy: -0.759 local terms energy: -264.542983 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -57.325 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -48.095 tors. eta vs tors. theta energy: -55.607 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -937.257696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.257696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.657696 (E_RNA) where: Base-Base interactions energy: -517.301 where: short stacking energy: -208.645 Base-Backbone interact. energy: -2.078 local terms energy: -243.278115 where: bonds (distance) C4'-P energy: -56.342 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1420.344554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.344554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.944554 (E_RNA) where: Base-Base interactions energy: -867.171 where: short stacking energy: -355.503 Base-Backbone interact. energy: 0.230 local terms energy: -377.003213 where: bonds (distance) C4'-P energy: -60.790 bonds (distance) P-C4' energy: -65.924 flat angles C4'-P-C4' energy: -78.775 flat angles P-C4'-P energy: -55.499 tors. eta vs tors. theta energy: -116.015 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1365.121548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.121548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.921548 (E_RNA) where: Base-Base interactions energy: -833.610 where: short stacking energy: -339.811 Base-Backbone interact. energy: -3.297 local terms energy: -350.014012 where: bonds (distance) C4'-P energy: -66.002 bonds (distance) P-C4' energy: -56.543 flat angles C4'-P-C4' energy: -72.686 flat angles P-C4'-P energy: -61.609 tors. eta vs tors. theta energy: -93.174 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1371.939773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.939773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.539773 (E_RNA) where: Base-Base interactions energy: -826.038 where: short stacking energy: -336.506 Base-Backbone interact. energy: 2.078 local terms energy: -371.579160 where: bonds (distance) C4'-P energy: -69.360 bonds (distance) P-C4' energy: -78.094 flat angles C4'-P-C4' energy: -79.129 flat angles P-C4'-P energy: -53.418 tors. eta vs tors. theta energy: -91.578 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1242.197651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.197651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.197651 (E_RNA) where: Base-Base interactions energy: -772.672 where: short stacking energy: -291.886 Base-Backbone interact. energy: -1.203 local terms energy: -315.322437 where: bonds (distance) C4'-P energy: -57.157 bonds (distance) P-C4' energy: -64.410 flat angles C4'-P-C4' energy: -69.479 flat angles P-C4'-P energy: -46.212 tors. eta vs tors. theta energy: -78.065 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1200.357152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.357152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.557152 (E_RNA) where: Base-Base interactions energy: -717.337 where: short stacking energy: -312.506 Base-Backbone interact. energy: 2.905 local terms energy: -313.125899 where: bonds (distance) C4'-P energy: -66.740 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -60.799 flat angles P-C4'-P energy: -46.147 tors. eta vs tors. theta energy: -81.150 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1136.182897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.182897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.382897 (E_RNA) where: Base-Base interactions energy: -662.290 where: short stacking energy: -247.521 Base-Backbone interact. energy: -3.174 local terms energy: -297.918906 where: bonds (distance) C4'-P energy: -66.109 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -71.933 flat angles P-C4'-P energy: -42.292 tors. eta vs tors. theta energy: -65.313 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1033.051299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.051299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.451299 (E_RNA) where: Base-Base interactions energy: -572.659 where: short stacking energy: -233.091 Base-Backbone interact. energy: -2.759 local terms energy: -283.033157 where: bonds (distance) C4'-P energy: -56.478 bonds (distance) P-C4' energy: -61.047 flat angles C4'-P-C4' energy: -75.392 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -57.036 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -995.873366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.873366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.273366 (E_RNA) where: Base-Base interactions energy: -559.748 where: short stacking energy: -235.753 Base-Backbone interact. energy: -1.620 local terms energy: -259.905454 where: bonds (distance) C4'-P energy: -57.883 bonds (distance) P-C4' energy: -57.754 flat angles C4'-P-C4' energy: -58.696 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -983.007561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.007561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.407561 (E_RNA) where: Base-Base interactions energy: -573.188 where: short stacking energy: -226.882 Base-Backbone interact. energy: -2.214 local terms energy: -260.005311 where: bonds (distance) C4'-P energy: -54.162 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -52.887 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -55.563 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -915.419607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.419607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.219607 (E_RNA) where: Base-Base interactions energy: -510.986 where: short stacking energy: -181.293 Base-Backbone interact. energy: 0.007 local terms energy: -226.240767 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1413.311976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.311976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.911976 (E_RNA) where: Base-Base interactions energy: -880.341 where: short stacking energy: -345.270 Base-Backbone interact. energy: -1.907 local terms energy: -354.664091 where: bonds (distance) C4'-P energy: -62.754 bonds (distance) P-C4' energy: -72.774 flat angles C4'-P-C4' energy: -77.236 flat angles P-C4'-P energy: -42.261 tors. eta vs tors. theta energy: -99.639 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1383.681595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.681595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.481595 (E_RNA) where: Base-Base interactions energy: -843.384 where: short stacking energy: -334.396 Base-Backbone interact. energy: -1.873 local terms energy: -360.224073 where: bonds (distance) C4'-P energy: -73.139 bonds (distance) P-C4' energy: -62.286 flat angles C4'-P-C4' energy: -75.886 flat angles P-C4'-P energy: -48.700 tors. eta vs tors. theta energy: -100.212 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1326.750771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.750771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.950771 (E_RNA) where: Base-Base interactions energy: -808.854 where: short stacking energy: -320.220 Base-Backbone interact. energy: -0.756 local terms energy: -344.340338 where: bonds (distance) C4'-P energy: -71.203 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -74.303 flat angles P-C4'-P energy: -47.317 tors. eta vs tors. theta energy: -95.433 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1253.167984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.167984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.967984 (E_RNA) where: Base-Base interactions energy: -764.232 where: short stacking energy: -287.031 Base-Backbone interact. energy: -1.522 local terms energy: -327.214454 where: bonds (distance) C4'-P energy: -65.071 bonds (distance) P-C4' energy: -63.162 flat angles C4'-P-C4' energy: -68.715 flat angles P-C4'-P energy: -46.948 tors. eta vs tors. theta energy: -83.319 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1211.285400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.285400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.085400 (E_RNA) where: Base-Base interactions energy: -700.051 where: short stacking energy: -297.717 Base-Backbone interact. energy: 2.573 local terms energy: -335.606777 where: bonds (distance) C4'-P energy: -57.076 bonds (distance) P-C4' energy: -67.853 flat angles C4'-P-C4' energy: -77.326 flat angles P-C4'-P energy: -55.240 tors. eta vs tors. theta energy: -78.112 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1164.750953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.750953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.750953 (E_RNA) where: Base-Base interactions energy: -691.088 where: short stacking energy: -275.163 Base-Backbone interact. energy: -2.737 local terms energy: -290.926246 where: bonds (distance) C4'-P energy: -61.060 bonds (distance) P-C4' energy: -58.899 flat angles C4'-P-C4' energy: -69.992 flat angles P-C4'-P energy: -43.732 tors. eta vs tors. theta energy: -57.243 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1070.604709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.604709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.204709 (E_RNA) where: Base-Base interactions energy: -598.333 where: short stacking energy: -256.334 Base-Backbone interact. energy: 0.198 local terms energy: -296.069528 where: bonds (distance) C4'-P energy: -69.295 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -69.485 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -68.225 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1003.081576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.081576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.281576 (E_RNA) where: Base-Base interactions energy: -546.550 where: short stacking energy: -229.254 Base-Backbone interact. energy: -0.240 local terms energy: -283.491314 where: bonds (distance) C4'-P energy: -63.785 bonds (distance) P-C4' energy: -62.160 flat angles C4'-P-C4' energy: -67.964 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -54.268 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -983.532937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.532937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.332937 (E_RNA) where: Base-Base interactions energy: -565.412 where: short stacking energy: -224.341 Base-Backbone interact. energy: -2.553 local terms energy: -273.367083 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -67.167 flat angles C4'-P-C4' energy: -69.002 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -950.062597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.062597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.662597 (E_RNA) where: Base-Base interactions energy: -519.852 where: short stacking energy: -203.869 Base-Backbone interact. energy: -1.219 local terms energy: -252.591374 where: bonds (distance) C4'-P energy: -52.264 bonds (distance) P-C4' energy: -64.052 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -40.967 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1426.626153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.626153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.226153 (E_RNA) where: Base-Base interactions energy: -876.165 where: short stacking energy: -340.261 Base-Backbone interact. energy: -0.154 local terms energy: -373.906499 where: bonds (distance) C4'-P energy: -66.419 bonds (distance) P-C4' energy: -70.864 flat angles C4'-P-C4' energy: -78.798 flat angles P-C4'-P energy: -50.117 tors. eta vs tors. theta energy: -107.709 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1386.758732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.758732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.758732 (E_RNA) where: Base-Base interactions energy: -845.068 where: short stacking energy: -336.873 Base-Backbone interact. energy: -3.693 local terms energy: -357.996917 where: bonds (distance) C4'-P energy: -71.016 bonds (distance) P-C4' energy: -67.034 flat angles C4'-P-C4' energy: -73.233 flat angles P-C4'-P energy: -49.169 tors. eta vs tors. theta energy: -97.545 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1343.492573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.492573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.292573 (E_RNA) where: Base-Base interactions energy: -813.930 where: short stacking energy: -339.767 Base-Backbone interact. energy: -0.542 local terms energy: -350.820827 where: bonds (distance) C4'-P energy: -56.317 bonds (distance) P-C4' energy: -69.484 flat angles C4'-P-C4' energy: -78.944 flat angles P-C4'-P energy: -45.506 tors. eta vs tors. theta energy: -100.569 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1260.512284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.512284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.112284 (E_RNA) where: Base-Base interactions energy: -757.867 where: short stacking energy: -310.593 Base-Backbone interact. energy: -1.436 local terms energy: -342.809190 where: bonds (distance) C4'-P energy: -71.196 bonds (distance) P-C4' energy: -58.790 flat angles C4'-P-C4' energy: -68.518 flat angles P-C4'-P energy: -57.318 tors. eta vs tors. theta energy: -86.987 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1188.180259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.180259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.980259 (E_RNA) where: Base-Base interactions energy: -703.453 where: short stacking energy: -284.960 Base-Backbone interact. energy: -0.903 local terms energy: -305.623823 where: bonds (distance) C4'-P energy: -54.946 bonds (distance) P-C4' energy: -67.404 flat angles C4'-P-C4' energy: -67.582 flat angles P-C4'-P energy: -39.909 tors. eta vs tors. theta energy: -75.783 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1155.114477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.114477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.714477 (E_RNA) where: Base-Base interactions energy: -684.945 where: short stacking energy: -269.357 Base-Backbone interact. energy: 2.678 local terms energy: -296.447421 where: bonds (distance) C4'-P energy: -52.190 bonds (distance) P-C4' energy: -63.963 flat angles C4'-P-C4' energy: -65.052 flat angles P-C4'-P energy: -47.368 tors. eta vs tors. theta energy: -67.874 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1092.844289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.844289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.444289 (E_RNA) where: Base-Base interactions energy: -607.705 where: short stacking energy: -249.204 Base-Backbone interact. energy: -3.029 local terms energy: -305.711000 where: bonds (distance) C4'-P energy: -69.015 bonds (distance) P-C4' energy: -64.090 flat angles C4'-P-C4' energy: -69.256 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -62.023 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -985.340715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.340715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.740715 (E_RNA) where: Base-Base interactions energy: -546.239 where: short stacking energy: -233.326 Base-Backbone interact. energy: 1.385 local terms energy: -265.886642 where: bonds (distance) C4'-P energy: -56.872 bonds (distance) P-C4' energy: -59.723 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -41.267 tors. eta vs tors. theta energy: -56.313 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -961.690123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.690123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.690123 (E_RNA) where: Base-Base interactions energy: -542.248 where: short stacking energy: -220.217 Base-Backbone interact. energy: -0.479 local terms energy: -247.963433 where: bonds (distance) C4'-P energy: -50.230 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -63.738 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -943.089361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.089361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.689361 (E_RNA) where: Base-Base interactions energy: -557.755 where: short stacking energy: -205.319 Base-Backbone interact. energy: 1.418 local terms energy: -237.352019 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -50.333 flat angles C4'-P-C4' energy: -60.166 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1404.805480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.805480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.805480 (E_RNA) where: Base-Base interactions energy: -868.657 where: short stacking energy: -358.209 Base-Backbone interact. energy: -0.730 local terms energy: -355.418447 where: bonds (distance) C4'-P energy: -66.862 bonds (distance) P-C4' energy: -58.635 flat angles C4'-P-C4' energy: -73.511 flat angles P-C4'-P energy: -49.641 tors. eta vs tors. theta energy: -106.769 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1396.710388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.710388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.710388 (E_RNA) where: Base-Base interactions energy: -840.739 where: short stacking energy: -336.705 Base-Backbone interact. energy: -1.436 local terms energy: -374.535552 where: bonds (distance) C4'-P energy: -70.600 bonds (distance) P-C4' energy: -74.486 flat angles C4'-P-C4' energy: -78.640 flat angles P-C4'-P energy: -54.442 tors. eta vs tors. theta energy: -96.366 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1303.284792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.284792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.284792 (E_RNA) where: Base-Base interactions energy: -797.165 where: short stacking energy: -315.690 Base-Backbone interact. energy: 0.177 local terms energy: -326.297147 where: bonds (distance) C4'-P energy: -54.460 bonds (distance) P-C4' energy: -63.870 flat angles C4'-P-C4' energy: -72.312 flat angles P-C4'-P energy: -50.713 tors. eta vs tors. theta energy: -84.941 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1270.944240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.944240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.344240 (E_RNA) where: Base-Base interactions energy: -762.657 where: short stacking energy: -300.638 Base-Backbone interact. energy: -0.766 local terms energy: -350.921182 where: bonds (distance) C4'-P energy: -60.179 bonds (distance) P-C4' energy: -68.427 flat angles C4'-P-C4' energy: -72.692 flat angles P-C4'-P energy: -55.505 tors. eta vs tors. theta energy: -94.118 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1179.236793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.236793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.836793 (E_RNA) where: Base-Base interactions energy: -675.262 where: short stacking energy: -278.249 Base-Backbone interact. energy: -1.088 local terms energy: -326.487374 where: bonds (distance) C4'-P energy: -61.036 bonds (distance) P-C4' energy: -67.478 flat angles C4'-P-C4' energy: -75.202 flat angles P-C4'-P energy: -44.919 tors. eta vs tors. theta energy: -77.852 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1156.870659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.870659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.270659 (E_RNA) where: Base-Base interactions energy: -672.563 where: short stacking energy: -276.503 Base-Backbone interact. energy: -1.193 local terms energy: -308.514654 where: bonds (distance) C4'-P energy: -53.423 bonds (distance) P-C4' energy: -62.663 flat angles C4'-P-C4' energy: -69.589 flat angles P-C4'-P energy: -51.416 tors. eta vs tors. theta energy: -71.423 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1088.733030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.733030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.533030 (E_RNA) where: Base-Base interactions energy: -585.071 where: short stacking energy: -250.440 Base-Backbone interact. energy: -0.687 local terms energy: -324.774730 where: bonds (distance) C4'-P energy: -65.233 bonds (distance) P-C4' energy: -65.527 flat angles C4'-P-C4' energy: -71.646 flat angles P-C4'-P energy: -45.693 tors. eta vs tors. theta energy: -76.674 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: 1.250000 Total energy: -991.888909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.888909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.688909 (E_RNA) where: Base-Base interactions energy: -556.026 where: short stacking energy: -228.049 Base-Backbone interact. energy: 1.311 local terms energy: -267.973564 where: bonds (distance) C4'-P energy: -62.575 bonds (distance) P-C4' energy: -55.311 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -43.377 tors. eta vs tors. theta energy: -58.026 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -935.427504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.427504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.027504 (E_RNA) where: Base-Base interactions energy: -507.588 where: short stacking energy: -194.209 Base-Backbone interact. energy: 2.529 local terms energy: -253.967756 where: bonds (distance) C4'-P energy: -60.556 bonds (distance) P-C4' energy: -62.993 flat angles C4'-P-C4' energy: -58.286 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -947.857423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.857423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.657423 (E_RNA) where: Base-Base interactions energy: -580.635 where: short stacking energy: -225.151 Base-Backbone interact. energy: -1.334 local terms energy: -223.688045 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -55.283 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1421.170090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.170090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.970090 (E_RNA) where: Base-Base interactions energy: -881.070 where: short stacking energy: -347.204 Base-Backbone interact. energy: 1.069 local terms energy: -362.969215 where: bonds (distance) C4'-P energy: -63.710 bonds (distance) P-C4' energy: -73.362 flat angles C4'-P-C4' energy: -71.145 flat angles P-C4'-P energy: -50.880 tors. eta vs tors. theta energy: -103.872 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1390.778832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.778832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.178832 (E_RNA) where: Base-Base interactions energy: -867.335 where: short stacking energy: -333.948 Base-Backbone interact. energy: -0.243 local terms energy: -348.600394 where: bonds (distance) C4'-P energy: -69.597 bonds (distance) P-C4' energy: -62.447 flat angles C4'-P-C4' energy: -67.503 flat angles P-C4'-P energy: -55.639 tors. eta vs tors. theta energy: -93.415 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1295.391031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.391031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.191031 (E_RNA) where: Base-Base interactions energy: -762.053 where: short stacking energy: -322.020 Base-Backbone interact. energy: -2.165 local terms energy: -352.972793 where: bonds (distance) C4'-P energy: -69.714 bonds (distance) P-C4' energy: -68.266 flat angles C4'-P-C4' energy: -82.071 flat angles P-C4'-P energy: -48.646 tors. eta vs tors. theta energy: -84.276 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1269.142264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.142264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.342264 (E_RNA) where: Base-Base interactions energy: -779.093 where: short stacking energy: -298.292 Base-Backbone interact. energy: -1.690 local terms energy: -315.559367 where: bonds (distance) C4'-P energy: -61.570 bonds (distance) P-C4' energy: -61.056 flat angles C4'-P-C4' energy: -55.344 flat angles P-C4'-P energy: -49.743 tors. eta vs tors. theta energy: -87.846 Dist. restrs. and SS energy: -172.800 (S_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: 432 Temperature: 1.100000 Total energy: -1211.375002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.375002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.575002 (E_RNA) where: Base-Base interactions energy: -704.750 where: short stacking energy: -307.221 Base-Backbone interact. energy: -0.888 local terms energy: -332.936724 where: bonds (distance) C4'-P energy: -58.494 bonds (distance) P-C4' energy: -56.466 flat angles C4'-P-C4' energy: -84.491 flat angles P-C4'-P energy: -48.244 tors. eta vs tors. theta energy: -85.241 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1130.385164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.385164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.785164 (E_RNA) where: Base-Base interactions energy: -667.702 where: short stacking energy: -263.445 Base-Backbone interact. energy: 0.122 local terms energy: -288.205157 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -62.036 flat angles C4'-P-C4' energy: -75.490 flat angles P-C4'-P energy: -43.317 tors. eta vs tors. theta energy: -64.751 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1153.248225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.248225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.848225 (E_RNA) where: Base-Base interactions energy: -661.351 where: short stacking energy: -285.418 Base-Backbone interact. energy: -0.217 local terms energy: -315.279841 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -64.411 flat angles C4'-P-C4' energy: -72.465 flat angles P-C4'-P energy: -43.686 tors. eta vs tors. theta energy: -84.810 Dist. restrs. and SS energy: -176.400 (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: 432 Temperature: 1.250000 Total energy: -996.456061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.456061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.256061 (E_RNA) where: Base-Base interactions energy: -563.121 where: short stacking energy: -230.567 Base-Backbone interact. energy: -1.200 local terms energy: -253.935078 where: bonds (distance) C4'-P energy: -60.553 bonds (distance) P-C4' energy: -53.426 flat angles C4'-P-C4' energy: -58.175 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -55.417 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -962.244869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.244869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.644869 (E_RNA) where: Base-Base interactions energy: -542.706 where: short stacking energy: -205.222 Base-Backbone interact. energy: -0.948 local terms energy: -279.990202 where: bonds (distance) C4'-P energy: -68.288 bonds (distance) P-C4' energy: -58.107 flat angles C4'-P-C4' energy: -65.132 flat angles P-C4'-P energy: -41.221 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -898.896187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.896187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.496187 (E_RNA) where: Base-Base interactions energy: -478.357 where: short stacking energy: -198.451 Base-Backbone interact. energy: 0.208 local terms energy: -253.347281 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -63.815 flat angles C4'-P-C4' energy: -60.767 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1419.837764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.837764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.037764 (E_RNA) where: Base-Base interactions energy: -886.741 where: short stacking energy: -340.431 Base-Backbone interact. energy: -1.523 local terms energy: -358.773854 where: bonds (distance) C4'-P energy: -73.836 bonds (distance) P-C4' energy: -70.873 flat angles C4'-P-C4' energy: -70.295 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -104.139 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1352.978095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.978095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.778095 (E_RNA) where: Base-Base interactions energy: -828.813 where: short stacking energy: -327.953 Base-Backbone interact. energy: -2.060 local terms energy: -343.904560 where: bonds (distance) C4'-P energy: -67.961 bonds (distance) P-C4' energy: -69.267 flat angles C4'-P-C4' energy: -71.812 flat angles P-C4'-P energy: -44.533 tors. eta vs tors. theta energy: -90.333 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1291.980572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.980572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.980572 (E_RNA) where: Base-Base interactions energy: -758.091 where: short stacking energy: -305.828 Base-Backbone interact. energy: -1.143 local terms energy: -352.747254 where: bonds (distance) C4'-P energy: -65.627 bonds (distance) P-C4' energy: -69.109 flat angles C4'-P-C4' energy: -81.030 flat angles P-C4'-P energy: -53.067 tors. eta vs tors. theta energy: -83.914 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1258.990135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.990135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.590135 (E_RNA) where: Base-Base interactions energy: -747.338 where: short stacking energy: -305.321 Base-Backbone interact. energy: -2.490 local terms energy: -350.761621 where: bonds (distance) C4'-P energy: -65.691 bonds (distance) P-C4' energy: -60.230 flat angles C4'-P-C4' energy: -78.022 flat angles P-C4'-P energy: -55.665 tors. eta vs tors. theta energy: -91.153 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1204.652350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.652350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.252350 (E_RNA) where: Base-Base interactions energy: -712.245 where: short stacking energy: -303.902 Base-Backbone interact. energy: -1.065 local terms energy: -314.942065 where: bonds (distance) C4'-P energy: -54.491 bonds (distance) P-C4' energy: -60.647 flat angles C4'-P-C4' energy: -69.863 flat angles P-C4'-P energy: -49.822 tors. eta vs tors. theta energy: -80.119 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1179.276774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.276774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.676774 (E_RNA) where: Base-Base interactions energy: -706.815 where: short stacking energy: -291.454 Base-Backbone interact. energy: -1.401 local terms energy: -296.460646 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -66.671 flat angles C4'-P-C4' energy: -74.141 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -80.132 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1175.529730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.529730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.129730 (E_RNA) where: Base-Base interactions energy: -698.657 where: short stacking energy: -276.659 Base-Backbone interact. energy: 4.797 local terms energy: -305.269624 where: bonds (distance) C4'-P energy: -54.541 bonds (distance) P-C4' energy: -68.916 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -48.302 tors. eta vs tors. theta energy: -76.872 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1029.399905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.399905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.199905 (E_RNA) where: Base-Base interactions energy: -580.779 where: short stacking energy: -244.308 Base-Backbone interact. energy: -2.066 local terms energy: -268.354065 where: bonds (distance) C4'-P energy: -61.751 bonds (distance) P-C4' energy: -59.162 flat angles C4'-P-C4' energy: -68.924 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -971.160095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.160095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.760095 (E_RNA) where: Base-Base interactions energy: -576.891 where: short stacking energy: -225.506 Base-Backbone interact. energy: -1.348 local terms energy: -252.521023 where: bonds (distance) C4'-P energy: -53.931 bonds (distance) P-C4' energy: -58.042 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -57.342 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -893.537032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.537032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.737032 (E_RNA) where: Base-Base interactions energy: -470.824 where: short stacking energy: -187.392 Base-Backbone interact. energy: 0.630 local terms energy: -250.542840 where: bonds (distance) C4'-P energy: -54.138 bonds (distance) P-C4' energy: -64.092 flat angles C4'-P-C4' energy: -66.362 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1412.498505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.498505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.898505 (E_RNA) where: Base-Base interactions energy: -876.625 where: short stacking energy: -351.090 Base-Backbone interact. energy: -1.536 local terms energy: -359.736679 where: bonds (distance) C4'-P energy: -60.115 bonds (distance) P-C4' energy: -69.270 flat angles C4'-P-C4' energy: -75.977 flat angles P-C4'-P energy: -48.113 tors. eta vs tors. theta energy: -106.262 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1388.763651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.763651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.963651 (E_RNA) where: Base-Base interactions energy: -866.641 where: short stacking energy: -339.505 Base-Backbone interact. energy: -1.800 local terms energy: -347.522319 where: bonds (distance) C4'-P energy: -66.196 bonds (distance) P-C4' energy: -65.909 flat angles C4'-P-C4' energy: -67.946 flat angles P-C4'-P energy: -49.978 tors. eta vs tors. theta energy: -97.493 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: 1.000000 Total energy: -1270.142032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.142032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.342032 (E_RNA) where: Base-Base interactions energy: -760.384 where: short stacking energy: -315.841 Base-Backbone interact. energy: -1.282 local terms energy: -335.676165 where: bonds (distance) C4'-P energy: -67.907 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -67.521 flat angles P-C4'-P energy: -51.024 tors. eta vs tors. theta energy: -85.706 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1250.234180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.234180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.634180 (E_RNA) where: Base-Base interactions energy: -772.807 where: short stacking energy: -296.084 Base-Backbone interact. energy: -4.686 local terms energy: -307.141049 where: bonds (distance) C4'-P energy: -63.120 bonds (distance) P-C4' energy: -55.518 flat angles C4'-P-C4' energy: -67.368 flat angles P-C4'-P energy: -41.378 tors. eta vs tors. theta energy: -79.757 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1182.305166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.305166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.705166 (E_RNA) where: Base-Base interactions energy: -696.446 where: short stacking energy: -291.174 Base-Backbone interact. energy: -0.816 local terms energy: -310.443760 where: bonds (distance) C4'-P energy: -61.182 bonds (distance) P-C4' energy: -57.401 flat angles C4'-P-C4' energy: -73.122 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -75.143 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1165.214540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.214540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.014540 (E_RNA) where: Base-Base interactions energy: -678.171 where: short stacking energy: -274.179 Base-Backbone interact. energy: -0.855 local terms energy: -307.988586 where: bonds (distance) C4'-P energy: -59.107 bonds (distance) P-C4' energy: -59.316 flat angles C4'-P-C4' energy: -67.260 flat angles P-C4'-P energy: -42.261 tors. eta vs tors. theta energy: -80.045 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1155.719047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.719047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.119047 (E_RNA) where: Base-Base interactions energy: -671.248 where: short stacking energy: -287.786 Base-Backbone interact. energy: -1.915 local terms energy: -307.955818 where: bonds (distance) C4'-P energy: -60.547 bonds (distance) P-C4' energy: -53.853 flat angles C4'-P-C4' energy: -69.720 flat angles P-C4'-P energy: -41.205 tors. eta vs tors. theta energy: -82.631 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1026.408280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.408280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.808280 (E_RNA) where: Base-Base interactions energy: -587.835 where: short stacking energy: -249.861 Base-Backbone interact. energy: -2.078 local terms energy: -261.895110 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -58.341 flat angles C4'-P-C4' energy: -61.356 flat angles P-C4'-P energy: -41.833 tors. eta vs tors. theta energy: -58.978 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -991.254520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.254520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.054520 (E_RNA) where: Base-Base interactions energy: -577.682 where: short stacking energy: -231.028 Base-Backbone interact. energy: 0.948 local terms energy: -263.320570 where: bonds (distance) C4'-P energy: -52.504 bonds (distance) P-C4' energy: -71.918 flat angles C4'-P-C4' energy: -57.048 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -989.270946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.270946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.070946 (E_RNA) where: Base-Base interactions energy: -543.889 where: short stacking energy: -229.709 Base-Backbone interact. energy: 1.060 local terms energy: -268.242730 where: bonds (distance) C4'-P energy: -67.886 bonds (distance) P-C4' energy: -59.888 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -58.582 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1437.962537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.962537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.762537 (E_RNA) where: Base-Base interactions energy: -886.538 where: short stacking energy: -344.186 Base-Backbone interact. energy: -1.351 local terms energy: -371.873587 where: bonds (distance) C4'-P energy: -66.816 bonds (distance) P-C4' energy: -64.389 flat angles C4'-P-C4' energy: -78.838 flat angles P-C4'-P energy: -56.760 tors. eta vs tors. theta energy: -105.071 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1396.430839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.430839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.030839 (E_RNA) where: Base-Base interactions energy: -852.951 where: short stacking energy: -351.360 Base-Backbone interact. energy: -0.948 local terms energy: -366.131137 where: bonds (distance) C4'-P energy: -69.471 bonds (distance) P-C4' energy: -68.074 flat angles C4'-P-C4' energy: -77.380 flat angles P-C4'-P energy: -47.469 tors. eta vs tors. theta energy: -103.737 Dist. restrs. and SS energy: -176.400 (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: 435 Temperature: 1.000000 Total energy: -1290.597421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.597421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.997421 (E_RNA) where: Base-Base interactions energy: -762.440 where: short stacking energy: -325.712 Base-Backbone interact. energy: -1.521 local terms energy: -352.036184 where: bonds (distance) C4'-P energy: -56.909 bonds (distance) P-C4' energy: -70.468 flat angles C4'-P-C4' energy: -78.516 flat angles P-C4'-P energy: -55.870 tors. eta vs tors. theta energy: -90.272 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1255.467256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.467256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.467256 (E_RNA) where: Base-Base interactions energy: -772.750 where: short stacking energy: -309.071 Base-Backbone interact. energy: -1.180 local terms energy: -310.536752 where: bonds (distance) C4'-P energy: -64.030 bonds (distance) P-C4' energy: -55.588 flat angles C4'-P-C4' energy: -67.602 flat angles P-C4'-P energy: -46.534 tors. eta vs tors. theta energy: -76.782 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1187.748943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.748943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.548943 (E_RNA) where: Base-Base interactions energy: -697.339 where: short stacking energy: -292.532 Base-Backbone interact. energy: -1.324 local terms energy: -310.885434 where: bonds (distance) C4'-P energy: -57.625 bonds (distance) P-C4' energy: -57.980 flat angles C4'-P-C4' energy: -63.251 flat angles P-C4'-P energy: -51.777 tors. eta vs tors. theta energy: -80.253 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1149.820030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.820030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.620030 (E_RNA) where: Base-Base interactions energy: -674.178 where: short stacking energy: -275.691 Base-Backbone interact. energy: 0.862 local terms energy: -298.304278 where: bonds (distance) C4'-P energy: -64.618 bonds (distance) P-C4' energy: -60.078 flat angles C4'-P-C4' energy: -66.054 flat angles P-C4'-P energy: -42.160 tors. eta vs tors. theta energy: -65.394 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1148.987383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.987383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.987383 (E_RNA) where: Base-Base interactions energy: -651.716 where: short stacking energy: -280.074 Base-Backbone interact. energy: -1.835 local terms energy: -324.436611 where: bonds (distance) C4'-P energy: -69.012 bonds (distance) P-C4' energy: -64.655 flat angles C4'-P-C4' energy: -69.213 flat angles P-C4'-P energy: -43.211 tors. eta vs tors. theta energy: -78.347 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1028.722586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.722586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.722586 (E_RNA) where: Base-Base interactions energy: -567.209 where: short stacking energy: -235.299 Base-Backbone interact. energy: -1.621 local terms energy: -279.892493 where: bonds (distance) C4'-P energy: -56.694 bonds (distance) P-C4' energy: -58.846 flat angles C4'-P-C4' energy: -67.572 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -57.529 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -990.756105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.756105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.156105 (E_RNA) where: Base-Base interactions energy: -571.000 where: short stacking energy: -223.807 Base-Backbone interact. energy: -1.546 local terms energy: -270.610709 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -63.784 flat angles C4'-P-C4' energy: -69.058 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -63.453 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -913.417682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.417682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.417682 (E_RNA) where: Base-Base interactions energy: -489.988 where: short stacking energy: -182.682 Base-Backbone interact. energy: -1.290 local terms energy: -251.139301 where: bonds (distance) C4'-P energy: -60.945 bonds (distance) P-C4' energy: -62.858 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -45.692 tors. eta vs tors. theta energy: -31.318 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1401.683197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.683197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.283197 (E_RNA) where: Base-Base interactions energy: -858.570 where: short stacking energy: -351.839 Base-Backbone interact. energy: -2.548 local terms energy: -364.165119 where: bonds (distance) C4'-P energy: -70.143 bonds (distance) P-C4' energy: -69.694 flat angles C4'-P-C4' energy: -76.530 flat angles P-C4'-P energy: -45.781 tors. eta vs tors. theta energy: -102.017 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1396.291567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.291567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.691567 (E_RNA) where: Base-Base interactions energy: -862.590 where: short stacking energy: -332.744 Base-Backbone interact. energy: -0.523 local terms energy: -358.579067 where: bonds (distance) C4'-P energy: -70.993 bonds (distance) P-C4' energy: -68.321 flat angles C4'-P-C4' energy: -74.269 flat angles P-C4'-P energy: -45.708 tors. eta vs tors. theta energy: -99.287 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1292.256488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.256488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.656488 (E_RNA) where: Base-Base interactions energy: -766.010 where: short stacking energy: -339.315 Base-Backbone interact. energy: 2.015 local terms energy: -353.662365 where: bonds (distance) C4'-P energy: -63.244 bonds (distance) P-C4' energy: -73.536 flat angles C4'-P-C4' energy: -74.417 flat angles P-C4'-P energy: -46.431 tors. eta vs tors. theta energy: -96.035 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1264.114033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.114033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.914033 (E_RNA) where: Base-Base interactions energy: -773.026 where: short stacking energy: -295.111 Base-Backbone interact. energy: -1.378 local terms energy: -320.509479 where: bonds (distance) C4'-P energy: -67.775 bonds (distance) P-C4' energy: -63.176 flat angles C4'-P-C4' energy: -67.787 flat angles P-C4'-P energy: -49.376 tors. eta vs tors. theta energy: -72.396 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1201.112258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.112258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.112258 (E_RNA) where: Base-Base interactions energy: -718.658 where: short stacking energy: -303.249 Base-Backbone interact. energy: -1.784 local terms energy: -309.670783 where: bonds (distance) C4'-P energy: -56.476 bonds (distance) P-C4' energy: -63.326 flat angles C4'-P-C4' energy: -73.863 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -81.083 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1149.236190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.236190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.036190 (E_RNA) where: Base-Base interactions energy: -686.331 where: short stacking energy: -277.828 Base-Backbone interact. energy: 0.533 local terms energy: -285.238085 where: bonds (distance) C4'-P energy: -52.607 bonds (distance) P-C4' energy: -62.657 flat angles C4'-P-C4' energy: -67.331 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -71.857 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1157.606392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.606392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.206392 (E_RNA) where: Base-Base interactions energy: -706.776 where: short stacking energy: -292.481 Base-Backbone interact. energy: 5.289 local terms energy: -279.720102 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -60.967 flat angles C4'-P-C4' energy: -59.084 flat angles P-C4'-P energy: -40.525 tors. eta vs tors. theta energy: -73.074 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1010.310217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.310217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.710217 (E_RNA) where: Base-Base interactions energy: -561.305 where: short stacking energy: -236.432 Base-Backbone interact. energy: -0.843 local terms energy: -273.562335 where: bonds (distance) C4'-P energy: -55.382 bonds (distance) P-C4' energy: -54.299 flat angles C4'-P-C4' energy: -62.919 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -60.849 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -978.326683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.326683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.126683 (E_RNA) where: Base-Base interactions energy: -559.345 where: short stacking energy: -212.251 Base-Backbone interact. energy: -0.523 local terms energy: -276.259459 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -64.096 flat angles C4'-P-C4' energy: -74.282 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -61.675 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -918.941521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.941521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.141521 (E_RNA) where: Base-Base interactions energy: -515.294 where: short stacking energy: -212.157 Base-Backbone interact. energy: -1.380 local terms energy: -238.466886 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -51.699 flat angles C4'-P-C4' energy: -63.874 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1397.925413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.925413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.925413 (E_RNA) where: Base-Base interactions energy: -866.303 where: short stacking energy: -357.936 Base-Backbone interact. energy: 0.492 local terms energy: -352.114391 where: bonds (distance) C4'-P energy: -65.442 bonds (distance) P-C4' energy: -62.185 flat angles C4'-P-C4' energy: -66.858 flat angles P-C4'-P energy: -53.655 tors. eta vs tors. theta energy: -103.974 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1396.445711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.445711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.045711 (E_RNA) where: Base-Base interactions energy: -844.669 where: short stacking energy: -338.866 Base-Backbone interact. energy: -1.043 local terms energy: -374.333179 where: bonds (distance) C4'-P energy: -68.613 bonds (distance) P-C4' energy: -66.696 flat angles C4'-P-C4' energy: -80.196 flat angles P-C4'-P energy: -50.933 tors. eta vs tors. theta energy: -107.894 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1301.425528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.425528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.625528 (E_RNA) where: Base-Base interactions energy: -793.580 where: short stacking energy: -315.804 Base-Backbone interact. energy: -3.105 local terms energy: -331.941376 where: bonds (distance) C4'-P energy: -74.517 bonds (distance) P-C4' energy: -54.934 flat angles C4'-P-C4' energy: -65.571 flat angles P-C4'-P energy: -52.660 tors. eta vs tors. theta energy: -84.259 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1262.406528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.406528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.406528 (E_RNA) where: Base-Base interactions energy: -768.745 where: short stacking energy: -305.183 Base-Backbone interact. energy: -0.364 local terms energy: -322.298020 where: bonds (distance) C4'-P energy: -59.534 bonds (distance) P-C4' energy: -71.472 flat angles C4'-P-C4' energy: -70.429 flat angles P-C4'-P energy: -44.021 tors. eta vs tors. theta energy: -76.842 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1190.859613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.859613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.659613 (E_RNA) where: Base-Base interactions energy: -702.991 where: short stacking energy: -295.530 Base-Backbone interact. energy: -0.815 local terms energy: -308.854408 where: bonds (distance) C4'-P energy: -64.646 bonds (distance) P-C4' energy: -65.199 flat angles C4'-P-C4' energy: -65.560 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -82.864 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1138.544762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.544762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.944762 (E_RNA) where: Base-Base interactions energy: -658.215 where: short stacking energy: -282.071 Base-Backbone interact. energy: -1.495 local terms energy: -304.234272 where: bonds (distance) C4'-P energy: -52.894 bonds (distance) P-C4' energy: -59.029 flat angles C4'-P-C4' energy: -66.457 flat angles P-C4'-P energy: -49.081 tors. eta vs tors. theta energy: -76.773 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1099.406174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.406174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.006174 (E_RNA) where: Base-Base interactions energy: -646.005 where: short stacking energy: -258.208 Base-Backbone interact. energy: 1.534 local terms energy: -278.535645 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -57.711 flat angles C4'-P-C4' energy: -58.035 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -77.018 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1008.095992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.095992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.895992 (E_RNA) where: Base-Base interactions energy: -562.452 where: short stacking energy: -234.686 Base-Backbone interact. energy: -0.718 local terms energy: -275.725672 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -63.409 flat angles C4'-P-C4' energy: -68.336 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -67.128 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -965.312418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.312418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.312418 (E_RNA) where: Base-Base interactions energy: -557.102 where: short stacking energy: -208.042 Base-Backbone interact. energy: 1.027 local terms energy: -265.238016 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -53.770 flat angles C4'-P-C4' energy: -61.662 flat angles P-C4'-P energy: -47.086 tors. eta vs tors. theta energy: -56.302 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -880.746392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.746392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.146392 (E_RNA) where: Base-Base interactions energy: -489.180 where: short stacking energy: -186.256 Base-Backbone interact. energy: -0.688 local terms energy: -225.278058 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -58.331 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1402.800738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.800738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.600738 (E_RNA) where: Base-Base interactions energy: -879.946 where: short stacking energy: -360.242 Base-Backbone interact. energy: -3.039 local terms energy: -341.616409 where: bonds (distance) C4'-P energy: -62.519 bonds (distance) P-C4' energy: -62.640 flat angles C4'-P-C4' energy: -69.202 flat angles P-C4'-P energy: -47.005 tors. eta vs tors. theta energy: -100.251 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1392.360650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.360650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.360650 (E_RNA) where: Base-Base interactions energy: -863.525 where: short stacking energy: -332.454 Base-Backbone interact. energy: -0.666 local terms energy: -348.168903 where: bonds (distance) C4'-P energy: -57.675 bonds (distance) P-C4' energy: -72.423 flat angles C4'-P-C4' energy: -71.970 flat angles P-C4'-P energy: -45.470 tors. eta vs tors. theta energy: -100.631 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1309.590450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.590450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.390450 (E_RNA) where: Base-Base interactions energy: -788.397 where: short stacking energy: -305.117 Base-Backbone interact. energy: 0.979 local terms energy: -343.973337 where: bonds (distance) C4'-P energy: -63.756 bonds (distance) P-C4' energy: -63.038 flat angles C4'-P-C4' energy: -77.746 flat angles P-C4'-P energy: -48.620 tors. eta vs tors. theta energy: -90.813 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1242.709005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.709005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.909005 (E_RNA) where: Base-Base interactions energy: -763.642 where: short stacking energy: -297.669 Base-Backbone interact. energy: -2.327 local terms energy: -303.939323 where: bonds (distance) C4'-P energy: -61.899 bonds (distance) P-C4' energy: -60.578 flat angles C4'-P-C4' energy: -58.761 flat angles P-C4'-P energy: -42.877 tors. eta vs tors. theta energy: -79.825 Dist. restrs. and SS energy: -172.800 (S_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: 1.100000 Total energy: -1212.063096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.063096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.063096 (E_RNA) where: Base-Base interactions energy: -713.809 where: short stacking energy: -291.369 Base-Backbone interact. energy: -0.579 local terms energy: -326.674720 where: bonds (distance) C4'-P energy: -66.785 bonds (distance) P-C4' energy: -59.766 flat angles C4'-P-C4' energy: -75.413 flat angles P-C4'-P energy: -41.955 tors. eta vs tors. theta energy: -82.756 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1161.185221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.185221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.785221 (E_RNA) where: Base-Base interactions energy: -671.498 where: short stacking energy: -285.354 Base-Backbone interact. energy: -0.812 local terms energy: -312.474858 where: bonds (distance) C4'-P energy: -57.953 bonds (distance) P-C4' energy: -56.567 flat angles C4'-P-C4' energy: -68.399 flat angles P-C4'-P energy: -49.345 tors. eta vs tors. theta energy: -80.211 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1043.348671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.348671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.548671 (E_RNA) where: Base-Base interactions energy: -603.321 where: short stacking energy: -237.089 Base-Backbone interact. energy: -0.238 local terms energy: -266.989752 where: bonds (distance) C4'-P energy: -70.496 bonds (distance) P-C4' energy: -53.990 flat angles C4'-P-C4' energy: -61.090 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1103.019210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.019210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.019210 (E_RNA) where: Base-Base interactions energy: -641.683 where: short stacking energy: -244.705 Base-Backbone interact. energy: -1.450 local terms energy: -279.886657 where: bonds (distance) C4'-P energy: -55.000 bonds (distance) P-C4' energy: -64.743 flat angles C4'-P-C4' energy: -61.676 flat angles P-C4'-P energy: -40.914 tors. eta vs tors. theta energy: -57.554 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -971.765490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.765490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.965490 (E_RNA) where: Base-Base interactions energy: -582.211 where: short stacking energy: -206.667 Base-Backbone interact. energy: -0.851 local terms energy: -251.902604 where: bonds (distance) C4'-P energy: -58.565 bonds (distance) P-C4' energy: -59.766 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -906.856628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.856628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.056628 (E_RNA) where: Base-Base interactions energy: -513.142 where: short stacking energy: -195.911 Base-Backbone interact. energy: -0.747 local terms energy: -220.168349 where: bonds (distance) C4'-P energy: -57.943 bonds (distance) P-C4' energy: -51.397 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1395.249475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.249475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.249475 (E_RNA) where: Base-Base interactions energy: -859.792 where: short stacking energy: -336.386 Base-Backbone interact. energy: -0.794 local terms energy: -354.663659 where: bonds (distance) C4'-P energy: -73.821 bonds (distance) P-C4' energy: -66.944 flat angles C4'-P-C4' energy: -69.502 flat angles P-C4'-P energy: -48.778 tors. eta vs tors. theta energy: -95.617 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1402.616587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.616587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.616587 (E_RNA) where: Base-Base interactions energy: -848.620 where: short stacking energy: -341.562 Base-Backbone interact. energy: -0.688 local terms energy: -373.308520 where: bonds (distance) C4'-P energy: -64.164 bonds (distance) P-C4' energy: -70.468 flat angles C4'-P-C4' energy: -78.876 flat angles P-C4'-P energy: -48.333 tors. eta vs tors. theta energy: -111.468 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1307.627124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.627124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.427124 (E_RNA) where: Base-Base interactions energy: -776.841 where: short stacking energy: -295.183 Base-Backbone interact. energy: -0.538 local terms energy: -352.048185 where: bonds (distance) C4'-P energy: -67.439 bonds (distance) P-C4' energy: -66.021 flat angles C4'-P-C4' energy: -75.935 flat angles P-C4'-P energy: -61.358 tors. eta vs tors. theta energy: -81.295 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1224.551203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.551203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.151203 (E_RNA) where: Base-Base interactions energy: -767.493 where: short stacking energy: -306.501 Base-Backbone interact. energy: -0.705 local terms energy: -288.953484 where: bonds (distance) C4'-P energy: -55.218 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -56.703 flat angles P-C4'-P energy: -55.119 tors. eta vs tors. theta energy: -71.982 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1220.672085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.672085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.072085 (E_RNA) where: Base-Base interactions energy: -722.582 where: short stacking energy: -312.559 Base-Backbone interact. energy: -1.173 local terms energy: -322.316886 where: bonds (distance) C4'-P energy: -54.355 bonds (distance) P-C4' energy: -70.336 flat angles C4'-P-C4' energy: -66.828 flat angles P-C4'-P energy: -46.333 tors. eta vs tors. theta energy: -84.465 Dist. restrs. and SS energy: -174.600 (S_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: 439 Temperature: 1.150000 Total energy: -1141.418419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.418419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.018419 (E_RNA) where: Base-Base interactions energy: -675.985 where: short stacking energy: -270.197 Base-Backbone interact. energy: -1.952 local terms energy: -287.081243 where: bonds (distance) C4'-P energy: -53.638 bonds (distance) P-C4' energy: -54.353 flat angles C4'-P-C4' energy: -70.568 flat angles P-C4'-P energy: -43.744 tors. eta vs tors. theta energy: -64.779 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1071.084617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.084617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.084617 (E_RNA) where: Base-Base interactions energy: -602.596 where: short stacking energy: -240.840 Base-Backbone interact. energy: -1.314 local terms energy: -287.174671 where: bonds (distance) C4'-P energy: -58.815 bonds (distance) P-C4' energy: -61.841 flat angles C4'-P-C4' energy: -67.552 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -54.473 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1080.580453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.580453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.580453 (E_RNA) where: Base-Base interactions energy: -642.441 where: short stacking energy: -274.145 Base-Backbone interact. energy: 3.936 local terms energy: -271.075355 where: bonds (distance) C4'-P energy: -56.256 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -60.280 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -72.151 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1018.958177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.958177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.158177 (E_RNA) where: Base-Base interactions energy: -609.770 where: short stacking energy: -233.016 Base-Backbone interact. energy: -3.580 local terms energy: -259.808854 where: bonds (distance) C4'-P energy: -56.709 bonds (distance) P-C4' energy: -53.975 flat angles C4'-P-C4' energy: -60.701 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -919.499483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.499483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.699483 (E_RNA) where: Base-Base interactions energy: -490.778 where: short stacking energy: -182.645 Base-Backbone interact. energy: -1.072 local terms energy: -254.850020 where: bonds (distance) C4'-P energy: -56.944 bonds (distance) P-C4' energy: -53.756 flat angles C4'-P-C4' energy: -61.288 flat angles P-C4'-P energy: -53.790 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1407.426617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.426617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.226617 (E_RNA) where: Base-Base interactions energy: -867.336 where: short stacking energy: -358.909 Base-Backbone interact. energy: -2.133 local terms energy: -359.757943 where: bonds (distance) C4'-P energy: -65.145 bonds (distance) P-C4' energy: -69.015 flat angles C4'-P-C4' energy: -74.714 flat angles P-C4'-P energy: -55.339 tors. eta vs tors. theta energy: -95.545 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1392.139487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.139487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.939487 (E_RNA) where: Base-Base interactions energy: -836.241 where: short stacking energy: -336.232 Base-Backbone interact. energy: -0.853 local terms energy: -376.846364 where: bonds (distance) C4'-P energy: -71.667 bonds (distance) P-C4' energy: -76.375 flat angles C4'-P-C4' energy: -76.367 flat angles P-C4'-P energy: -46.568 tors. eta vs tors. theta energy: -105.870 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1304.023531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.023531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.623531 (E_RNA) where: Base-Base interactions energy: -778.234 where: short stacking energy: -327.185 Base-Backbone interact. energy: -2.260 local terms energy: -347.129702 where: bonds (distance) C4'-P energy: -66.464 bonds (distance) P-C4' energy: -61.452 flat angles C4'-P-C4' energy: -80.929 flat angles P-C4'-P energy: -53.424 tors. eta vs tors. theta energy: -84.860 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1273.195364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.195364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.595364 (E_RNA) where: Base-Base interactions energy: -796.182 where: short stacking energy: -305.461 Base-Backbone interact. energy: 2.026 local terms energy: -313.439501 where: bonds (distance) C4'-P energy: -53.134 bonds (distance) P-C4' energy: -65.149 flat angles C4'-P-C4' energy: -69.612 flat angles P-C4'-P energy: -54.346 tors. eta vs tors. theta energy: -71.199 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1199.483758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.483758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.483758 (E_RNA) where: Base-Base interactions energy: -709.193 where: short stacking energy: -306.282 Base-Backbone interact. energy: 1.197 local terms energy: -320.487851 where: bonds (distance) C4'-P energy: -61.156 bonds (distance) P-C4' energy: -60.909 flat angles C4'-P-C4' energy: -64.623 flat angles P-C4'-P energy: -49.951 tors. eta vs tors. theta energy: -83.848 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1181.075479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.075479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.075479 (E_RNA) where: Base-Base interactions energy: -695.198 where: short stacking energy: -288.735 Base-Backbone interact. energy: -1.100 local terms energy: -304.777370 where: bonds (distance) C4'-P energy: -55.152 bonds (distance) P-C4' energy: -60.224 flat angles C4'-P-C4' energy: -68.663 flat angles P-C4'-P energy: -49.522 tors. eta vs tors. theta energy: -71.216 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: 1.200000 Total energy: -1054.987212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.987212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.987212 (E_RNA) where: Base-Base interactions energy: -602.513 where: short stacking energy: -259.619 Base-Backbone interact. energy: -2.114 local terms energy: -279.360636 where: bonds (distance) C4'-P energy: -53.229 bonds (distance) P-C4' energy: -56.464 flat angles C4'-P-C4' energy: -62.216 flat angles P-C4'-P energy: -45.650 tors. eta vs tors. theta energy: -61.802 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1090.510374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.510374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.510374 (E_RNA) where: Base-Base interactions energy: -640.841 where: short stacking energy: -247.973 Base-Backbone interact. energy: -1.041 local terms energy: -277.628770 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -64.409 flat angles P-C4'-P energy: -46.596 tors. eta vs tors. theta energy: -71.825 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -989.496567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.496567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.696567 (E_RNA) where: Base-Base interactions energy: -580.063 where: short stacking energy: -222.714 Base-Backbone interact. energy: -0.511 local terms energy: -263.123129 where: bonds (distance) C4'-P energy: -67.735 bonds (distance) P-C4' energy: -66.787 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -934.564842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.564842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.364842 (E_RNA) where: Base-Base interactions energy: -515.019 where: short stacking energy: -206.989 Base-Backbone interact. energy: 0.203 local terms energy: -250.549276 where: bonds (distance) C4'-P energy: -61.853 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1420.986229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.986229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.986229 (E_RNA) where: Base-Base interactions energy: -876.195 where: short stacking energy: -358.853 Base-Backbone interact. energy: -1.950 local terms energy: -371.841059 where: bonds (distance) C4'-P energy: -62.632 bonds (distance) P-C4' energy: -74.189 flat angles C4'-P-C4' energy: -83.996 flat angles P-C4'-P energy: -48.331 tors. eta vs tors. theta energy: -102.693 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1394.276861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.276861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.076861 (E_RNA) where: Base-Base interactions energy: -863.503 where: short stacking energy: -341.389 Base-Backbone interact. energy: -1.796 local terms energy: -350.777291 where: bonds (distance) C4'-P energy: -60.781 bonds (distance) P-C4' energy: -58.947 flat angles C4'-P-C4' energy: -75.686 flat angles P-C4'-P energy: -46.783 tors. eta vs tors. theta energy: -108.579 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1292.013331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.013331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.813331 (E_RNA) where: Base-Base interactions energy: -773.950 where: short stacking energy: -323.750 Base-Backbone interact. energy: 0.099 local terms energy: -339.961723 where: bonds (distance) C4'-P energy: -61.317 bonds (distance) P-C4' energy: -60.429 flat angles C4'-P-C4' energy: -81.775 flat angles P-C4'-P energy: -51.979 tors. eta vs tors. theta energy: -84.461 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1250.375438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.375438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.375438 (E_RNA) where: Base-Base interactions energy: -760.951 where: short stacking energy: -298.284 Base-Backbone interact. energy: -1.474 local terms energy: -316.950035 where: bonds (distance) C4'-P energy: -68.277 bonds (distance) P-C4' energy: -62.818 flat angles C4'-P-C4' energy: -68.820 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -77.974 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1167.707870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.707870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.507870 (E_RNA) where: Base-Base interactions energy: -683.785 where: short stacking energy: -284.156 Base-Backbone interact. energy: 0.566 local terms energy: -306.289098 where: bonds (distance) C4'-P energy: -48.875 bonds (distance) P-C4' energy: -66.775 flat angles C4'-P-C4' energy: -68.790 flat angles P-C4'-P energy: -47.524 tors. eta vs tors. theta energy: -74.325 Dist. restrs. and SS energy: -178.200 (S_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: 441 Temperature: 1.150000 Total energy: -1163.641658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.641658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.241658 (E_RNA) where: Base-Base interactions energy: -699.000 where: short stacking energy: -281.347 Base-Backbone interact. energy: -1.369 local terms energy: -286.873119 where: bonds (distance) C4'-P energy: -55.004 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -67.719 flat angles P-C4'-P energy: -44.010 tors. eta vs tors. theta energy: -71.775 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1036.931619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.931619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.131619 (E_RNA) where: Base-Base interactions energy: -573.076 where: short stacking energy: -248.466 Base-Backbone interact. energy: -0.847 local terms energy: -290.208807 where: bonds (distance) C4'-P energy: -61.672 bonds (distance) P-C4' energy: -64.081 flat angles C4'-P-C4' energy: -66.489 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -60.694 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1086.228161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.228161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.428161 (E_RNA) where: Base-Base interactions energy: -639.407 where: short stacking energy: -274.949 Base-Backbone interact. energy: 4.541 local terms energy: -278.562606 where: bonds (distance) C4'-P energy: -60.406 bonds (distance) P-C4' energy: -53.362 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -71.415 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -986.666407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.666407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.266407 (E_RNA) where: Base-Base interactions energy: -584.997 where: short stacking energy: -236.383 Base-Backbone interact. energy: 3.955 local terms energy: -265.223683 where: bonds (distance) C4'-P energy: -53.687 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -71.923 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -56.875 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -951.899629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.899629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.499629 (E_RNA) where: Base-Base interactions energy: -501.678 where: short stacking energy: -211.365 Base-Backbone interact. energy: -1.140 local terms energy: -272.681410 where: bonds (distance) C4'-P energy: -59.575 bonds (distance) P-C4' energy: -56.630 flat angles C4'-P-C4' energy: -58.103 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -58.295 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1400.640003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.640003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.440003 (E_RNA) where: Base-Base interactions energy: -865.703 where: short stacking energy: -348.863 Base-Backbone interact. energy: 3.844 local terms energy: -360.580855 where: bonds (distance) C4'-P energy: -69.814 bonds (distance) P-C4' energy: -60.768 flat angles C4'-P-C4' energy: -75.813 flat angles P-C4'-P energy: -50.659 tors. eta vs tors. theta energy: -103.527 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1416.076404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.076404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.876404 (E_RNA) where: Base-Base interactions energy: -873.708 where: short stacking energy: -345.079 Base-Backbone interact. energy: -2.369 local terms energy: -361.799143 where: bonds (distance) C4'-P energy: -60.433 bonds (distance) P-C4' energy: -65.590 flat angles C4'-P-C4' energy: -76.363 flat angles P-C4'-P energy: -53.407 tors. eta vs tors. theta energy: -106.007 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1307.876861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.876861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.476861 (E_RNA) where: Base-Base interactions energy: -780.758 where: short stacking energy: -312.512 Base-Backbone interact. energy: 0.285 local terms energy: -351.003527 where: bonds (distance) C4'-P energy: -69.725 bonds (distance) P-C4' energy: -66.358 flat angles C4'-P-C4' energy: -80.762 flat angles P-C4'-P energy: -48.551 tors. eta vs tors. theta energy: -85.608 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1279.609319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.609319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.409319 (E_RNA) where: Base-Base interactions energy: -764.351 where: short stacking energy: -289.379 Base-Backbone interact. energy: -1.539 local terms energy: -344.519657 where: bonds (distance) C4'-P energy: -65.139 bonds (distance) P-C4' energy: -64.639 flat angles C4'-P-C4' energy: -76.361 flat angles P-C4'-P energy: -60.080 tors. eta vs tors. theta energy: -78.301 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1209.558363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.558363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.558363 (E_RNA) where: Base-Base interactions energy: -701.258 where: short stacking energy: -289.990 Base-Backbone interact. energy: -2.460 local terms energy: -325.840477 where: bonds (distance) C4'-P energy: -72.902 bonds (distance) P-C4' energy: -67.158 flat angles C4'-P-C4' energy: -67.078 flat angles P-C4'-P energy: -48.877 tors. eta vs tors. theta energy: -69.825 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1125.662493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.662493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.862493 (E_RNA) where: Base-Base interactions energy: -638.210 where: short stacking energy: -269.429 Base-Backbone interact. energy: -0.243 local terms energy: -314.410079 where: bonds (distance) C4'-P energy: -67.644 bonds (distance) P-C4' energy: -64.319 flat angles C4'-P-C4' energy: -70.276 flat angles P-C4'-P energy: -42.294 tors. eta vs tors. theta energy: -69.876 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1145.357013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.357013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.957013 (E_RNA) where: Base-Base interactions energy: -676.711 where: short stacking energy: -283.374 Base-Backbone interact. energy: -0.402 local terms energy: -291.843646 where: bonds (distance) C4'-P energy: -68.173 bonds (distance) P-C4' energy: -59.836 flat angles C4'-P-C4' energy: -67.538 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -70.005 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1043.374552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.374552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.774552 (E_RNA) where: Base-Base interactions energy: -591.675 where: short stacking energy: -261.473 Base-Backbone interact. energy: -1.460 local terms energy: -275.640015 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -62.759 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -70.447 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -985.478184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.478184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.278184 (E_RNA) where: Base-Base interactions energy: -594.121 where: short stacking energy: -236.373 Base-Backbone interact. energy: -2.059 local terms energy: -247.098205 where: bonds (distance) C4'-P energy: -62.668 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -52.788 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -939.175805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.175805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.175805 (E_RNA) where: Base-Base interactions energy: -502.270 where: short stacking energy: -201.322 Base-Backbone interact. energy: 3.532 local terms energy: -269.438113 where: bonds (distance) C4'-P energy: -64.497 bonds (distance) P-C4' energy: -66.778 flat angles C4'-P-C4' energy: -60.984 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1386.389772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.389772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.189772 (E_RNA) where: Base-Base interactions energy: -851.610 where: short stacking energy: -350.063 Base-Backbone interact. energy: -2.076 local terms energy: -354.504073 where: bonds (distance) C4'-P energy: -64.394 bonds (distance) P-C4' energy: -64.940 flat angles C4'-P-C4' energy: -73.081 flat angles P-C4'-P energy: -54.193 tors. eta vs tors. theta energy: -97.896 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1407.324063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.324063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.324063 (E_RNA) where: Base-Base interactions energy: -855.501 where: short stacking energy: -323.012 Base-Backbone interact. energy: 2.516 local terms energy: -374.338855 where: bonds (distance) C4'-P energy: -70.350 bonds (distance) P-C4' energy: -68.288 flat angles C4'-P-C4' energy: -76.909 flat angles P-C4'-P energy: -56.655 tors. eta vs tors. theta energy: -102.136 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1315.369452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.369452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.969452 (E_RNA) where: Base-Base interactions energy: -785.732 where: short stacking energy: -329.747 Base-Backbone interact. energy: -0.695 local terms energy: -352.542469 where: bonds (distance) C4'-P energy: -64.761 bonds (distance) P-C4' energy: -63.880 flat angles C4'-P-C4' energy: -74.904 flat angles P-C4'-P energy: -52.274 tors. eta vs tors. theta energy: -96.724 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1230.901623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.901623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.701623 (E_RNA) where: Base-Base interactions energy: -728.149 where: short stacking energy: -296.122 Base-Backbone interact. energy: 2.289 local terms energy: -326.841921 where: bonds (distance) C4'-P energy: -66.109 bonds (distance) P-C4' energy: -74.284 flat angles C4'-P-C4' energy: -71.667 flat angles P-C4'-P energy: -41.542 tors. eta vs tors. theta energy: -73.240 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1233.875820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.875820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.075820 (E_RNA) where: Base-Base interactions energy: -771.176 where: short stacking energy: -294.895 Base-Backbone interact. energy: 3.699 local terms energy: -302.598728 where: bonds (distance) C4'-P energy: -58.206 bonds (distance) P-C4' energy: -62.661 flat angles C4'-P-C4' energy: -66.844 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -75.435 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1163.790167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.790167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.590167 (E_RNA) where: Base-Base interactions energy: -668.338 where: short stacking energy: -284.132 Base-Backbone interact. energy: 3.096 local terms energy: -320.348973 where: bonds (distance) C4'-P energy: -55.707 bonds (distance) P-C4' energy: -73.529 flat angles C4'-P-C4' energy: -62.096 flat angles P-C4'-P energy: -50.499 tors. eta vs tors. theta energy: -78.518 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1092.753280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.753280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.353280 (E_RNA) where: Base-Base interactions energy: -637.803 where: short stacking energy: -247.329 Base-Backbone interact. energy: -2.930 local terms energy: -275.619444 where: bonds (distance) C4'-P energy: -57.698 bonds (distance) P-C4' energy: -60.649 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -40.885 tors. eta vs tors. theta energy: -62.185 Dist. restrs. and SS energy: -176.400 (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: 443 Temperature: 1.250000 Total energy: -1028.840088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.840088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.440088 (E_RNA) where: Base-Base interactions energy: -576.476 where: short stacking energy: -216.233 Base-Backbone interact. energy: -2.098 local terms energy: -273.865522 where: bonds (distance) C4'-P energy: -59.212 bonds (distance) P-C4' energy: -60.934 flat angles C4'-P-C4' energy: -70.969 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1002.266066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.266066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.866066 (E_RNA) where: Base-Base interactions energy: -604.518 where: short stacking energy: -231.729 Base-Backbone interact. energy: 4.599 local terms energy: -252.946609 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -62.198 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -67.308 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -960.659808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.659808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.459808 (E_RNA) where: Base-Base interactions energy: -515.602 where: short stacking energy: -216.002 Base-Backbone interact. energy: -0.012 local terms energy: -266.845673 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -62.615 flat angles C4'-P-C4' energy: -60.490 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -55.134 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1413.110569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.110569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.110569 (E_RNA) where: Base-Base interactions energy: -861.828 where: short stacking energy: -334.493 Base-Backbone interact. energy: -1.023 local terms energy: -370.259864 where: bonds (distance) C4'-P energy: -66.972 bonds (distance) P-C4' energy: -72.700 flat angles C4'-P-C4' energy: -76.657 flat angles P-C4'-P energy: -49.332 tors. eta vs tors. theta energy: -104.599 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1375.237049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.237049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.237049 (E_RNA) where: Base-Base interactions energy: -853.082 where: short stacking energy: -336.995 Base-Backbone interact. energy: -2.802 local terms energy: -339.353254 where: bonds (distance) C4'-P energy: -62.370 bonds (distance) P-C4' energy: -65.723 flat angles C4'-P-C4' energy: -73.859 flat angles P-C4'-P energy: -45.307 tors. eta vs tors. theta energy: -92.094 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1309.962635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.962635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.362635 (E_RNA) where: Base-Base interactions energy: -787.708 where: short stacking energy: -306.924 Base-Backbone interact. energy: -1.971 local terms energy: -345.683418 where: bonds (distance) C4'-P energy: -66.682 bonds (distance) P-C4' energy: -57.933 flat angles C4'-P-C4' energy: -76.023 flat angles P-C4'-P energy: -50.379 tors. eta vs tors. theta energy: -94.667 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1238.417552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.417552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.417552 (E_RNA) where: Base-Base interactions energy: -733.395 where: short stacking energy: -302.057 Base-Backbone interact. energy: 0.783 local terms energy: -325.805950 where: bonds (distance) C4'-P energy: -63.791 bonds (distance) P-C4' energy: -60.898 flat angles C4'-P-C4' energy: -68.328 flat angles P-C4'-P energy: -56.820 tors. eta vs tors. theta energy: -75.970 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1248.468295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.468295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.868295 (E_RNA) where: Base-Base interactions energy: -771.882 where: short stacking energy: -306.812 Base-Backbone interact. energy: -1.721 local terms energy: -309.266006 where: bonds (distance) C4'-P energy: -62.013 bonds (distance) P-C4' energy: -60.886 flat angles C4'-P-C4' energy: -71.776 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -76.034 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1159.022576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.022576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.022576 (E_RNA) where: Base-Base interactions energy: -676.637 where: short stacking energy: -287.607 Base-Backbone interact. energy: 0.190 local terms energy: -311.575516 where: bonds (distance) C4'-P energy: -65.548 bonds (distance) P-C4' energy: -59.559 flat angles C4'-P-C4' energy: -59.646 flat angles P-C4'-P energy: -46.654 tors. eta vs tors. theta energy: -80.168 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1106.955315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.955315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.755315 (E_RNA) where: Base-Base interactions energy: -650.081 where: short stacking energy: -270.299 Base-Backbone interact. energy: -1.814 local terms energy: -276.859836 where: bonds (distance) C4'-P energy: -57.804 bonds (distance) P-C4' energy: -65.238 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -71.953 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1026.024773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.024773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.224773 (E_RNA) where: Base-Base interactions energy: -565.045 where: short stacking energy: -226.393 Base-Backbone interact. energy: -4.279 local terms energy: -283.900405 where: bonds (distance) C4'-P energy: -64.938 bonds (distance) P-C4' energy: -59.567 flat angles C4'-P-C4' energy: -68.763 flat angles P-C4'-P energy: -47.032 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -954.898539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.898539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.098539 (E_RNA) where: Base-Base interactions energy: -518.933 where: short stacking energy: -216.877 Base-Backbone interact. energy: 0.664 local terms energy: -263.829040 where: bonds (distance) C4'-P energy: -56.799 bonds (distance) P-C4' energy: -61.672 flat angles C4'-P-C4' energy: -64.851 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -992.163737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.163737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.563737 (E_RNA) where: Base-Base interactions energy: -600.409 where: short stacking energy: -252.478 Base-Backbone interact. energy: 0.655 local terms energy: -244.809488 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -55.645 flat angles C4'-P-C4' energy: -60.071 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -56.532 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1411.959869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.959869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.559869 (E_RNA) where: Base-Base interactions energy: -863.088 where: short stacking energy: -336.310 Base-Backbone interact. energy: -1.955 local terms energy: -370.516491 where: bonds (distance) C4'-P energy: -71.946 bonds (distance) P-C4' energy: -79.512 flat angles C4'-P-C4' energy: -68.408 flat angles P-C4'-P energy: -52.962 tors. eta vs tors. theta energy: -97.688 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1372.000070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.000070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.800070 (E_RNA) where: Base-Base interactions energy: -829.305 where: short stacking energy: -337.548 Base-Backbone interact. energy: -3.109 local terms energy: -361.386063 where: bonds (distance) C4'-P energy: -70.636 bonds (distance) P-C4' energy: -69.641 flat angles C4'-P-C4' energy: -79.194 flat angles P-C4'-P energy: -49.236 tors. eta vs tors. theta energy: -92.680 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1294.519977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.519977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.319977 (E_RNA) where: Base-Base interactions energy: -768.304 where: short stacking energy: -316.401 Base-Backbone interact. energy: -2.903 local terms energy: -345.112762 where: bonds (distance) C4'-P energy: -67.523 bonds (distance) P-C4' energy: -68.685 flat angles C4'-P-C4' energy: -68.615 flat angles P-C4'-P energy: -48.895 tors. eta vs tors. theta energy: -91.394 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1316.262754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.262754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.062754 (E_RNA) where: Base-Base interactions energy: -825.067 where: short stacking energy: -310.222 Base-Backbone interact. energy: -1.722 local terms energy: -320.274059 where: bonds (distance) C4'-P energy: -61.042 bonds (distance) P-C4' energy: -68.623 flat angles C4'-P-C4' energy: -75.656 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -78.086 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1225.674838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.674838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.074838 (E_RNA) where: Base-Base interactions energy: -720.384 where: short stacking energy: -306.387 Base-Backbone interact. energy: 3.981 local terms energy: -334.671743 where: bonds (distance) C4'-P energy: -64.031 bonds (distance) P-C4' energy: -63.318 flat angles C4'-P-C4' energy: -76.908 flat angles P-C4'-P energy: -38.098 tors. eta vs tors. theta energy: -92.316 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1153.129429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.129429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.929429 (E_RNA) where: Base-Base interactions energy: -673.156 where: short stacking energy: -285.075 Base-Backbone interact. energy: 0.857 local terms energy: -302.630291 where: bonds (distance) C4'-P energy: -53.912 bonds (distance) P-C4' energy: -58.645 flat angles C4'-P-C4' energy: -68.588 flat angles P-C4'-P energy: -46.563 tors. eta vs tors. theta energy: -74.921 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1096.658466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.658466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.858466 (E_RNA) where: Base-Base interactions energy: -643.573 where: short stacking energy: -265.654 Base-Backbone interact. energy: 0.334 local terms energy: -280.619502 where: bonds (distance) C4'-P energy: -54.459 bonds (distance) P-C4' energy: -65.854 flat angles C4'-P-C4' energy: -62.367 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -65.406 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1007.717365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.717365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.517365 (E_RNA) where: Base-Base interactions energy: -578.051 where: short stacking energy: -260.755 Base-Backbone interact. energy: 1.415 local terms energy: -261.880891 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -56.481 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -66.475 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -976.965500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.965500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.565500 (E_RNA) where: Base-Base interactions energy: -538.731 where: short stacking energy: -233.977 Base-Backbone interact. energy: -0.957 local terms energy: -260.877865 where: bonds (distance) C4'-P energy: -60.362 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -54.108 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -939.997662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.997662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.397662 (E_RNA) where: Base-Base interactions energy: -552.818 where: short stacking energy: -225.538 Base-Backbone interact. energy: 2.516 local terms energy: -242.095093 where: bonds (distance) C4'-P energy: -63.130 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -57.290 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -56.926 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1416.435912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.435912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.235912 (E_RNA) where: Base-Base interactions energy: -858.297 where: short stacking energy: -335.478 Base-Backbone interact. energy: -2.009 local terms energy: -377.929507 where: bonds (distance) C4'-P energy: -76.867 bonds (distance) P-C4' energy: -67.982 flat angles C4'-P-C4' energy: -71.869 flat angles P-C4'-P energy: -51.526 tors. eta vs tors. theta energy: -109.686 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1373.295770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.295770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.095770 (E_RNA) where: Base-Base interactions energy: -848.151 where: short stacking energy: -341.004 Base-Backbone interact. energy: -3.808 local terms energy: -343.136630 where: bonds (distance) C4'-P energy: -65.198 bonds (distance) P-C4' energy: -62.507 flat angles C4'-P-C4' energy: -73.692 flat angles P-C4'-P energy: -48.480 tors. eta vs tors. theta energy: -93.260 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1327.716989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.716989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.316989 (E_RNA) where: Base-Base interactions energy: -802.334 where: short stacking energy: -328.300 Base-Backbone interact. energy: -1.502 local terms energy: -347.480527 where: bonds (distance) C4'-P energy: -72.562 bonds (distance) P-C4' energy: -65.262 flat angles C4'-P-C4' energy: -71.433 flat angles P-C4'-P energy: -47.821 tors. eta vs tors. theta energy: -90.402 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1291.946892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.946892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.346892 (E_RNA) where: Base-Base interactions energy: -813.356 where: short stacking energy: -315.547 Base-Backbone interact. energy: -0.825 local terms energy: -303.166315 where: bonds (distance) C4'-P energy: -57.819 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -71.419 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -83.445 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1197.177857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.177857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.777857 (E_RNA) where: Base-Base interactions energy: -700.430 where: short stacking energy: -287.877 Base-Backbone interact. energy: -2.433 local terms energy: -317.913988 where: bonds (distance) C4'-P energy: -59.037 bonds (distance) P-C4' energy: -68.689 flat angles C4'-P-C4' energy: -73.155 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -75.954 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1186.273866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.273866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.473866 (E_RNA) where: Base-Base interactions energy: -706.209 where: short stacking energy: -311.057 Base-Backbone interact. energy: -1.152 local terms energy: -306.113446 where: bonds (distance) C4'-P energy: -51.008 bonds (distance) P-C4' energy: -61.129 flat angles C4'-P-C4' energy: -62.182 flat angles P-C4'-P energy: -45.855 tors. eta vs tors. theta energy: -85.940 Dist. restrs. and SS energy: -172.800 (S_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: 446 Temperature: 1.200000 Total energy: -1127.519724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.519724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.919724 (E_RNA) where: Base-Base interactions energy: -688.889 where: short stacking energy: -272.300 Base-Backbone interact. energy: -2.389 local terms energy: -261.641832 where: bonds (distance) C4'-P energy: -52.500 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -54.791 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -69.305 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -998.187653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.187653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.387653 (E_RNA) where: Base-Base interactions energy: -574.416 where: short stacking energy: -233.745 Base-Backbone interact. energy: -0.889 local terms energy: -250.081970 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -47.310 tors. eta vs tors. theta energy: -62.850 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -988.496732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.496732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.096732 (E_RNA) where: Base-Base interactions energy: -578.043 where: short stacking energy: -239.707 Base-Backbone interact. energy: -0.604 local terms energy: -260.450013 where: bonds (distance) C4'-P energy: -59.769 bonds (distance) P-C4' energy: -66.276 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -55.703 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -925.166461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.166461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.766461 (E_RNA) where: Base-Base interactions energy: -514.602 where: short stacking energy: -201.279 Base-Backbone interact. energy: 0.307 local terms energy: -234.471430 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -58.952 flat angles C4'-P-C4' energy: -53.183 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1426.145820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.145820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.145820 (E_RNA) where: Base-Base interactions energy: -873.780 where: short stacking energy: -341.135 Base-Backbone interact. energy: -2.523 local terms energy: -369.842934 where: bonds (distance) C4'-P energy: -65.971 bonds (distance) P-C4' energy: -68.689 flat angles C4'-P-C4' energy: -79.960 flat angles P-C4'-P energy: -50.684 tors. eta vs tors. theta energy: -104.539 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1347.343240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.343240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.943240 (E_RNA) where: Base-Base interactions energy: -833.551 where: short stacking energy: -342.196 Base-Backbone interact. energy: 3.694 local terms energy: -341.086323 where: bonds (distance) C4'-P energy: -66.348 bonds (distance) P-C4' energy: -59.961 flat angles C4'-P-C4' energy: -72.955 flat angles P-C4'-P energy: -46.184 tors. eta vs tors. theta energy: -95.639 Dist. restrs. and SS energy: -176.400 (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: 447 Temperature: 1.000000 Total energy: -1293.410074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.410074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.010074 (E_RNA) where: Base-Base interactions energy: -776.986 where: short stacking energy: -313.212 Base-Backbone interact. energy: -0.270 local terms energy: -339.753856 where: bonds (distance) C4'-P energy: -61.763 bonds (distance) P-C4' energy: -63.463 flat angles C4'-P-C4' energy: -74.274 flat angles P-C4'-P energy: -52.637 tors. eta vs tors. theta energy: -87.617 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1299.808872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.808872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.808872 (E_RNA) where: Base-Base interactions energy: -787.934 where: short stacking energy: -296.148 Base-Backbone interact. energy: 4.882 local terms energy: -345.757001 where: bonds (distance) C4'-P energy: -63.535 bonds (distance) P-C4' energy: -68.178 flat angles C4'-P-C4' energy: -80.113 flat angles P-C4'-P energy: -47.725 tors. eta vs tors. theta energy: -86.205 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1183.901872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.901872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.501872 (E_RNA) where: Base-Base interactions energy: -692.009 where: short stacking energy: -292.685 Base-Backbone interact. energy: 1.600 local terms energy: -317.093114 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -64.894 flat angles C4'-P-C4' energy: -70.140 flat angles P-C4'-P energy: -45.117 tors. eta vs tors. theta energy: -82.861 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1148.336242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.336242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.936242 (E_RNA) where: Base-Base interactions energy: -675.892 where: short stacking energy: -274.093 Base-Backbone interact. energy: -0.938 local terms energy: -295.105761 where: bonds (distance) C4'-P energy: -57.340 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -63.442 flat angles P-C4'-P energy: -50.490 tors. eta vs tors. theta energy: -67.983 Dist. restrs. and SS energy: -176.400 (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: 447 Temperature: 1.200000 Total energy: -1126.535867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.535867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.335867 (E_RNA) where: Base-Base interactions energy: -648.407 where: short stacking energy: -272.032 Base-Backbone interact. energy: -1.384 local terms energy: -298.545094 where: bonds (distance) C4'-P energy: -61.165 bonds (distance) P-C4' energy: -62.154 flat angles C4'-P-C4' energy: -68.037 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -71.652 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -994.469782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.469782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.469782 (E_RNA) where: Base-Base interactions energy: -547.241 where: short stacking energy: -217.677 Base-Backbone interact. energy: -2.018 local terms energy: -265.210669 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -61.565 flat angles C4'-P-C4' energy: -61.778 flat angles P-C4'-P energy: -44.179 tors. eta vs tors. theta energy: -54.040 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -995.066458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.066458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.466458 (E_RNA) where: Base-Base interactions energy: -571.624 where: short stacking energy: -223.368 Base-Backbone interact. energy: -1.094 local terms energy: -274.748576 where: bonds (distance) C4'-P energy: -61.793 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -55.713 flat angles P-C4'-P energy: -47.104 tors. eta vs tors. theta energy: -57.181 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -910.672211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.672211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.272211 (E_RNA) where: Base-Base interactions energy: -492.088 where: short stacking energy: -189.745 Base-Backbone interact. energy: -0.663 local terms energy: -241.520902 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -56.007 flat angles C4'-P-C4' energy: -63.257 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1417.343064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.343064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.143064 (E_RNA) where: Base-Base interactions energy: -864.416 where: short stacking energy: -329.067 Base-Backbone interact. energy: -0.101 local terms energy: -374.626094 where: bonds (distance) C4'-P energy: -66.574 bonds (distance) P-C4' energy: -75.197 flat angles C4'-P-C4' energy: -82.091 flat angles P-C4'-P energy: -48.224 tors. eta vs tors. theta energy: -102.540 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1357.824665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.824665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.024665 (E_RNA) where: Base-Base interactions energy: -824.703 where: short stacking energy: -340.571 Base-Backbone interact. energy: -2.150 local terms energy: -358.171005 where: bonds (distance) C4'-P energy: -63.649 bonds (distance) P-C4' energy: -72.147 flat angles C4'-P-C4' energy: -79.488 flat angles P-C4'-P energy: -52.438 tors. eta vs tors. theta energy: -90.449 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1316.689743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.689743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.289743 (E_RNA) where: Base-Base interactions energy: -798.177 where: short stacking energy: -336.258 Base-Backbone interact. energy: -4.230 local terms energy: -337.882881 where: bonds (distance) C4'-P energy: -71.972 bonds (distance) P-C4' energy: -55.911 flat angles C4'-P-C4' energy: -72.769 flat angles P-C4'-P energy: -47.111 tors. eta vs tors. theta energy: -90.120 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1306.085048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.085048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.285048 (E_RNA) where: Base-Base interactions energy: -798.457 where: short stacking energy: -311.662 Base-Backbone interact. energy: -0.731 local terms energy: -334.097239 where: bonds (distance) C4'-P energy: -58.653 bonds (distance) P-C4' energy: -65.344 flat angles C4'-P-C4' energy: -76.295 flat angles P-C4'-P energy: -52.179 tors. eta vs tors. theta energy: -81.627 Dist. restrs. and SS energy: -172.800 (S_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: 1.100000 Total energy: -1227.839829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.839829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.839829 (E_RNA) where: Base-Base interactions energy: -729.645 where: short stacking energy: -279.555 Base-Backbone interact. energy: -0.965 local terms energy: -317.230482 where: bonds (distance) C4'-P energy: -62.414 bonds (distance) P-C4' energy: -56.161 flat angles C4'-P-C4' energy: -70.623 flat angles P-C4'-P energy: -47.946 tors. eta vs tors. theta energy: -80.086 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1120.119389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.119389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.919389 (E_RNA) where: Base-Base interactions energy: -666.408 where: short stacking energy: -255.944 Base-Backbone interact. energy: -0.222 local terms energy: -275.289914 where: bonds (distance) C4'-P energy: -58.479 bonds (distance) P-C4' energy: -65.238 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -41.443 tors. eta vs tors. theta energy: -60.322 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1120.810708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.810708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.410708 (E_RNA) where: Base-Base interactions energy: -652.145 where: short stacking energy: -266.521 Base-Backbone interact. energy: -0.498 local terms energy: -291.768263 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -65.076 flat angles C4'-P-C4' energy: -67.385 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -72.300 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1037.733572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.733572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.733572 (E_RNA) where: Base-Base interactions energy: -598.774 where: short stacking energy: -228.270 Base-Backbone interact. energy: -0.977 local terms energy: -266.982910 where: bonds (distance) C4'-P energy: -55.148 bonds (distance) P-C4' energy: -67.264 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -52.810 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -964.859412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.859412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.459412 (E_RNA) where: Base-Base interactions energy: -520.391 where: short stacking energy: -206.206 Base-Backbone interact. energy: -0.078 local terms energy: -267.990464 where: bonds (distance) C4'-P energy: -56.763 bonds (distance) P-C4' energy: -78.269 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -43.666 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -976.870845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.870845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.470845 (E_RNA) where: Base-Base interactions energy: -563.566 where: short stacking energy: -226.762 Base-Backbone interact. energy: 1.515 local terms energy: -265.418997 where: bonds (distance) C4'-P energy: -57.075 bonds (distance) P-C4' energy: -60.071 flat angles C4'-P-C4' energy: -60.782 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -56.699 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1425.504703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.504703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.304703 (E_RNA) where: Base-Base interactions energy: -859.654 where: short stacking energy: -330.103 Base-Backbone interact. energy: -0.859 local terms energy: -386.791388 where: bonds (distance) C4'-P energy: -73.733 bonds (distance) P-C4' energy: -69.880 flat angles C4'-P-C4' energy: -81.448 flat angles P-C4'-P energy: -52.014 tors. eta vs tors. theta energy: -109.716 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1351.899650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.899650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.499650 (E_RNA) where: Base-Base interactions energy: -830.085 where: short stacking energy: -352.554 Base-Backbone interact. energy: 0.593 local terms energy: -346.008070 where: bonds (distance) C4'-P energy: -72.131 bonds (distance) P-C4' energy: -58.450 flat angles C4'-P-C4' energy: -78.648 flat angles P-C4'-P energy: -42.952 tors. eta vs tors. theta energy: -93.827 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1316.943028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.943028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.143028 (E_RNA) where: Base-Base interactions energy: -798.105 where: short stacking energy: -318.124 Base-Backbone interact. energy: -3.114 local terms energy: -342.923968 where: bonds (distance) C4'-P energy: -59.826 bonds (distance) P-C4' energy: -64.563 flat angles C4'-P-C4' energy: -73.746 flat angles P-C4'-P energy: -52.309 tors. eta vs tors. theta energy: -92.479 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1333.886596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.886596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.886596 (E_RNA) where: Base-Base interactions energy: -834.086 where: short stacking energy: -319.547 Base-Backbone interact. energy: 1.264 local terms energy: -330.064786 where: bonds (distance) C4'-P energy: -65.423 bonds (distance) P-C4' energy: -64.498 flat angles C4'-P-C4' energy: -66.660 flat angles P-C4'-P energy: -47.912 tors. eta vs tors. theta energy: -85.571 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1196.842899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.842899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.242899 (E_RNA) where: Base-Base interactions energy: -698.045 where: short stacking energy: -264.590 Base-Backbone interact. energy: -2.809 local terms energy: -321.389048 where: bonds (distance) C4'-P energy: -64.690 bonds (distance) P-C4' energy: -63.681 flat angles C4'-P-C4' energy: -76.489 flat angles P-C4'-P energy: -50.982 tors. eta vs tors. theta energy: -65.547 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1135.677813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.677813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.677813 (E_RNA) where: Base-Base interactions energy: -670.112 where: short stacking energy: -268.612 Base-Backbone interact. energy: -2.389 local terms energy: -292.176533 where: bonds (distance) C4'-P energy: -58.188 bonds (distance) P-C4' energy: -59.371 flat angles C4'-P-C4' energy: -60.720 flat angles P-C4'-P energy: -44.975 tors. eta vs tors. theta energy: -68.923 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1127.085857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.085857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.085857 (E_RNA) where: Base-Base interactions energy: -664.151 where: short stacking energy: -274.880 Base-Backbone interact. energy: 0.662 local terms energy: -292.597291 where: bonds (distance) C4'-P energy: -64.916 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -70.309 flat angles P-C4'-P energy: -40.968 tors. eta vs tors. theta energy: -63.924 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -999.994754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.994754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.594754 (E_RNA) where: Base-Base interactions energy: -547.773 where: short stacking energy: -223.728 Base-Backbone interact. energy: -2.330 local terms energy: -273.492198 where: bonds (distance) C4'-P energy: -68.883 bonds (distance) P-C4' energy: -54.943 flat angles C4'-P-C4' energy: -57.908 flat angles P-C4'-P energy: -38.055 tors. eta vs tors. theta energy: -53.703 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1000.662228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.662228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.062228 (E_RNA) where: Base-Base interactions energy: -555.977 where: short stacking energy: -216.102 Base-Backbone interact. energy: 0.938 local terms energy: -271.023950 where: bonds (distance) C4'-P energy: -58.588 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -61.711 flat angles P-C4'-P energy: -49.157 tors. eta vs tors. theta energy: -55.542 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -971.531645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.531645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.131645 (E_RNA) where: Base-Base interactions energy: -557.763 where: short stacking energy: -222.592 Base-Backbone interact. energy: -0.461 local terms energy: -272.907585 where: bonds (distance) C4'-P energy: -58.788 bonds (distance) P-C4' energy: -55.037 flat angles C4'-P-C4' energy: -62.778 flat angles P-C4'-P energy: -40.631 tors. eta vs tors. theta energy: -55.674 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1427.310696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.310696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.310696 (E_RNA) where: Base-Base interactions energy: -870.453 where: short stacking energy: -332.523 Base-Backbone interact. energy: -1.929 local terms energy: -374.928767 where: bonds (distance) C4'-P energy: -66.977 bonds (distance) P-C4' energy: -72.867 flat angles C4'-P-C4' energy: -68.753 flat angles P-C4'-P energy: -61.059 tors. eta vs tors. theta energy: -105.274 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1374.931249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.931249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.731249 (E_RNA) where: Base-Base interactions energy: -834.485 where: short stacking energy: -335.162 Base-Backbone interact. energy: -1.394 local terms energy: -360.852556 where: bonds (distance) C4'-P energy: -70.430 bonds (distance) P-C4' energy: -73.601 flat angles C4'-P-C4' energy: -83.990 flat angles P-C4'-P energy: -45.276 tors. eta vs tors. theta energy: -87.555 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1325.426009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.426009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.626009 (E_RNA) where: Base-Base interactions energy: -807.935 where: short stacking energy: -309.579 Base-Backbone interact. energy: -0.307 local terms energy: -344.384414 where: bonds (distance) C4'-P energy: -60.710 bonds (distance) P-C4' energy: -66.590 flat angles C4'-P-C4' energy: -81.284 flat angles P-C4'-P energy: -51.586 tors. eta vs tors. theta energy: -84.214 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1293.423473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.423473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.223473 (E_RNA) where: Base-Base interactions energy: -800.698 where: short stacking energy: -328.701 Base-Backbone interact. energy: -1.268 local terms energy: -313.257588 where: bonds (distance) C4'-P energy: -53.648 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -72.877 flat angles P-C4'-P energy: -47.272 tors. eta vs tors. theta energy: -88.421 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1199.667523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.667523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.667523 (E_RNA) where: Base-Base interactions energy: -699.672 where: short stacking energy: -291.253 Base-Backbone interact. energy: 0.641 local terms energy: -320.636692 where: bonds (distance) C4'-P energy: -53.251 bonds (distance) P-C4' energy: -71.830 flat angles C4'-P-C4' energy: -76.399 flat angles P-C4'-P energy: -39.836 tors. eta vs tors. theta energy: -79.321 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1121.963860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.963860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.563860 (E_RNA) where: Base-Base interactions energy: -652.260 where: short stacking energy: -259.345 Base-Backbone interact. energy: 1.369 local terms energy: -294.672596 where: bonds (distance) C4'-P energy: -67.627 bonds (distance) P-C4' energy: -52.667 flat angles C4'-P-C4' energy: -66.751 flat angles P-C4'-P energy: -39.410 tors. eta vs tors. theta energy: -68.219 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1161.255733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.255733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.855733 (E_RNA) where: Base-Base interactions energy: -696.236 where: short stacking energy: -272.285 Base-Backbone interact. energy: -1.616 local terms energy: -287.003964 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -65.264 flat angles C4'-P-C4' energy: -58.465 flat angles P-C4'-P energy: -45.696 tors. eta vs tors. theta energy: -69.399 Dist. restrs. and SS energy: -176.400 (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: 450 Temperature: 1.250000 Total energy: -1018.044756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.044756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.044756 (E_RNA) where: Base-Base interactions energy: -573.302 where: short stacking energy: -225.700 Base-Backbone interact. energy: -1.713 local terms energy: -272.029438 where: bonds (distance) C4'-P energy: -56.305 bonds (distance) P-C4' energy: -61.145 flat angles C4'-P-C4' energy: -59.525 flat angles P-C4'-P energy: -40.707 tors. eta vs tors. theta energy: -54.347 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -991.488708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.488708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.888708 (E_RNA) where: Base-Base interactions energy: -586.102 where: short stacking energy: -236.332 Base-Backbone interact. energy: 0.423 local terms energy: -258.209538 where: bonds (distance) C4'-P energy: -55.916 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -58.861 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -58.035 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -972.474362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.474362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.274362 (E_RNA) where: Base-Base interactions energy: -535.429 where: short stacking energy: -213.189 Base-Backbone interact. energy: 4.691 local terms energy: -263.535621 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -60.765 flat angles C4'-P-C4' energy: -62.801 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -57.536 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1425.925251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.925251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.525251 (E_RNA) where: Base-Base interactions energy: -871.037 where: short stacking energy: -350.431 Base-Backbone interact. energy: -2.236 local terms energy: -376.252658 where: bonds (distance) C4'-P energy: -68.273 bonds (distance) P-C4' energy: -72.546 flat angles C4'-P-C4' energy: -80.068 flat angles P-C4'-P energy: -48.606 tors. eta vs tors. theta energy: -106.760 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1361.313669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.313669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.913669 (E_RNA) where: Base-Base interactions energy: -826.037 where: short stacking energy: -332.884 Base-Backbone interact. energy: -4.253 local terms energy: -354.623219 where: bonds (distance) C4'-P energy: -64.572 bonds (distance) P-C4' energy: -64.747 flat angles C4'-P-C4' energy: -76.089 flat angles P-C4'-P energy: -51.549 tors. eta vs tors. theta energy: -97.666 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1326.236641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.236641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.236641 (E_RNA) where: Base-Base interactions energy: -831.664 where: short stacking energy: -305.967 Base-Backbone interact. energy: 0.199 local terms energy: -323.771591 where: bonds (distance) C4'-P energy: -61.301 bonds (distance) P-C4' energy: -63.735 flat angles C4'-P-C4' energy: -74.231 flat angles P-C4'-P energy: -42.464 tors. eta vs tors. theta energy: -82.041 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1320.204505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.204505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.204505 (E_RNA) where: Base-Base interactions energy: -796.204 where: short stacking energy: -298.118 Base-Backbone interact. energy: -1.139 local terms energy: -342.862168 where: bonds (distance) C4'-P energy: -64.866 bonds (distance) P-C4' energy: -75.344 flat angles C4'-P-C4' energy: -70.108 flat angles P-C4'-P energy: -45.287 tors. eta vs tors. theta energy: -87.257 Dist. restrs. and SS energy: -180.000 (S_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: 1.100000 Total energy: -1208.484399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.484399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.284399 (E_RNA) where: Base-Base interactions energy: -719.535 where: short stacking energy: -308.043 Base-Backbone interact. energy: -0.904 local terms energy: -309.845855 where: bonds (distance) C4'-P energy: -57.773 bonds (distance) P-C4' energy: -61.179 flat angles C4'-P-C4' energy: -76.036 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -78.647 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1152.600565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.600565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.200565 (E_RNA) where: Base-Base interactions energy: -670.795 where: short stacking energy: -265.463 Base-Backbone interact. energy: -1.186 local terms energy: -304.220265 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -66.814 flat angles C4'-P-C4' energy: -71.693 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -76.138 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1143.892561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.892561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.692561 (E_RNA) where: Base-Base interactions energy: -673.438 where: short stacking energy: -279.133 Base-Backbone interact. energy: -1.309 local terms energy: -290.945365 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -65.331 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -80.593 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1015.355061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.355061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.955061 (E_RNA) where: Base-Base interactions energy: -538.637 where: short stacking energy: -223.196 Base-Backbone interact. energy: 0.289 local terms energy: -300.606315 where: bonds (distance) C4'-P energy: -69.981 bonds (distance) P-C4' energy: -62.825 flat angles C4'-P-C4' energy: -63.125 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -65.260 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -966.116618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.116618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.916618 (E_RNA) where: Base-Base interactions energy: -575.034 where: short stacking energy: -221.689 Base-Backbone interact. energy: 2.054 local terms energy: -241.936285 where: bonds (distance) C4'-P energy: -56.145 bonds (distance) P-C4' energy: -52.714 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -963.855674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.855674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.455674 (E_RNA) where: Base-Base interactions energy: -552.951 where: short stacking energy: -206.759 Base-Backbone interact. energy: -0.723 local terms energy: -233.780964 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -60.115 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1397.771568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.771568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.771568 (E_RNA) where: Base-Base interactions energy: -859.738 where: short stacking energy: -345.516 Base-Backbone interact. energy: 3.831 local terms energy: -361.865141 where: bonds (distance) C4'-P energy: -66.734 bonds (distance) P-C4' energy: -67.767 flat angles C4'-P-C4' energy: -74.641 flat angles P-C4'-P energy: -56.182 tors. eta vs tors. theta energy: -96.541 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1411.376347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.376347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.176347 (E_RNA) where: Base-Base interactions energy: -868.874 where: short stacking energy: -334.502 Base-Backbone interact. energy: -1.803 local terms energy: -362.499802 where: bonds (distance) C4'-P energy: -70.955 bonds (distance) P-C4' energy: -64.605 flat angles C4'-P-C4' energy: -70.398 flat angles P-C4'-P energy: -54.132 tors. eta vs tors. theta energy: -102.410 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1342.980063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.980063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.180063 (E_RNA) where: Base-Base interactions energy: -838.113 where: short stacking energy: -301.233 Base-Backbone interact. energy: -2.162 local terms energy: -329.904453 where: bonds (distance) C4'-P energy: -60.133 bonds (distance) P-C4' energy: -70.815 flat angles C4'-P-C4' energy: -68.025 flat angles P-C4'-P energy: -52.062 tors. eta vs tors. theta energy: -78.869 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1275.023314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.023314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.023314 (E_RNA) where: Base-Base interactions energy: -759.798 where: short stacking energy: -301.844 Base-Backbone interact. energy: -3.143 local terms energy: -332.081769 where: bonds (distance) C4'-P energy: -57.764 bonds (distance) P-C4' energy: -66.651 flat angles C4'-P-C4' energy: -71.090 flat angles P-C4'-P energy: -51.586 tors. eta vs tors. theta energy: -84.991 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1202.439785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.439785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.239785 (E_RNA) where: Base-Base interactions energy: -720.119 where: short stacking energy: -308.185 Base-Backbone interact. energy: 1.231 local terms energy: -305.351205 where: bonds (distance) C4'-P energy: -51.619 bonds (distance) P-C4' energy: -66.702 flat angles C4'-P-C4' energy: -59.742 flat angles P-C4'-P energy: -43.675 tors. eta vs tors. theta energy: -83.613 Dist. restrs. and SS energy: -178.200 (S_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: 452 Temperature: 1.150000 Total energy: -1185.182740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.182740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.982740 (E_RNA) where: Base-Base interactions energy: -708.504 where: short stacking energy: -283.480 Base-Backbone interact. energy: -2.674 local terms energy: -295.804644 where: bonds (distance) C4'-P energy: -57.867 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -69.898 flat angles P-C4'-P energy: -46.171 tors. eta vs tors. theta energy: -71.243 Dist. restrs. and SS energy: -178.200 (S_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: 452 Temperature: 1.200000 Total energy: -1163.028474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.028474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.228474 (E_RNA) where: Base-Base interactions energy: -666.791 where: short stacking energy: -274.397 Base-Backbone interact. energy: -2.369 local terms energy: -321.068529 where: bonds (distance) C4'-P energy: -62.959 bonds (distance) P-C4' energy: -61.172 flat angles C4'-P-C4' energy: -70.968 flat angles P-C4'-P energy: -44.263 tors. eta vs tors. theta energy: -81.707 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1018.579594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.579594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.979594 (E_RNA) where: Base-Base interactions energy: -562.751 where: short stacking energy: -239.583 Base-Backbone interact. energy: 0.714 local terms energy: -281.942885 where: bonds (distance) C4'-P energy: -56.011 bonds (distance) P-C4' energy: -64.792 flat angles C4'-P-C4' energy: -62.010 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -62.099 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1010.641384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.641384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.241384 (E_RNA) where: Base-Base interactions energy: -561.558 where: short stacking energy: -228.438 Base-Backbone interact. energy: -2.134 local terms energy: -270.548711 where: bonds (distance) C4'-P energy: -58.509 bonds (distance) P-C4' energy: -64.952 flat angles C4'-P-C4' energy: -58.464 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -53.068 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -944.377835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.377835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.377835 (E_RNA) where: Base-Base interactions energy: -562.482 where: short stacking energy: -225.351 Base-Backbone interact. energy: 0.620 local terms energy: -238.515858 where: bonds (distance) C4'-P energy: -53.460 bonds (distance) P-C4' energy: -58.038 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1409.980500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.980500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.580500 (E_RNA) where: Base-Base interactions energy: -877.052 where: short stacking energy: -353.469 Base-Backbone interact. energy: -2.436 local terms energy: -354.093099 where: bonds (distance) C4'-P energy: -67.658 bonds (distance) P-C4' energy: -62.374 flat angles C4'-P-C4' energy: -72.333 flat angles P-C4'-P energy: -51.381 tors. eta vs tors. theta energy: -100.347 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1407.520465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.520465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.520465 (E_RNA) where: Base-Base interactions energy: -873.328 where: short stacking energy: -335.253 Base-Backbone interact. energy: -1.121 local terms energy: -353.071624 where: bonds (distance) C4'-P energy: -64.765 bonds (distance) P-C4' energy: -65.876 flat angles C4'-P-C4' energy: -67.250 flat angles P-C4'-P energy: -50.127 tors. eta vs tors. theta energy: -105.054 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1347.520680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.520680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.720680 (E_RNA) where: Base-Base interactions energy: -829.563 where: short stacking energy: -326.502 Base-Backbone interact. energy: -1.314 local terms energy: -343.843121 where: bonds (distance) C4'-P energy: -67.971 bonds (distance) P-C4' energy: -65.458 flat angles C4'-P-C4' energy: -72.023 flat angles P-C4'-P energy: -55.850 tors. eta vs tors. theta energy: -82.541 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1233.593399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.593399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.993399 (E_RNA) where: Base-Base interactions energy: -714.336 where: short stacking energy: -296.850 Base-Backbone interact. energy: -0.426 local terms energy: -344.231060 where: bonds (distance) C4'-P energy: -54.867 bonds (distance) P-C4' energy: -72.564 flat angles C4'-P-C4' energy: -74.140 flat angles P-C4'-P energy: -53.500 tors. eta vs tors. theta energy: -89.161 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1265.181854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.181854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.181854 (E_RNA) where: Base-Base interactions energy: -790.463 where: short stacking energy: -306.390 Base-Backbone interact. energy: 1.511 local terms energy: -296.230367 where: bonds (distance) C4'-P energy: -60.664 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -66.065 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -75.393 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1160.077254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.077254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.277254 (E_RNA) where: Base-Base interactions energy: -680.208 where: short stacking energy: -278.665 Base-Backbone interact. energy: -1.715 local terms energy: -305.354220 where: bonds (distance) C4'-P energy: -58.298 bonds (distance) P-C4' energy: -58.727 flat angles C4'-P-C4' energy: -69.227 flat angles P-C4'-P energy: -49.245 tors. eta vs tors. theta energy: -69.857 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1153.722365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.722365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.122365 (E_RNA) where: Base-Base interactions energy: -680.513 where: short stacking energy: -293.938 Base-Backbone interact. energy: 1.357 local terms energy: -299.967083 where: bonds (distance) C4'-P energy: -59.671 bonds (distance) P-C4' energy: -53.629 flat angles C4'-P-C4' energy: -60.777 flat angles P-C4'-P energy: -45.252 tors. eta vs tors. theta energy: -80.637 Dist. restrs. and SS energy: -174.600 (S_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: 453 Temperature: 1.250000 Total energy: -1002.703665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.703665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.503665 (E_RNA) where: Base-Base interactions energy: -561.381 where: short stacking energy: -223.954 Base-Backbone interact. energy: -3.078 local terms energy: -260.045301 where: bonds (distance) C4'-P energy: -52.974 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -47.049 tors. eta vs tors. theta energy: -54.547 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -992.079795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.079795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.479795 (E_RNA) where: Base-Base interactions energy: -558.780 where: short stacking energy: -228.771 Base-Backbone interact. energy: 0.574 local terms energy: -259.274370 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -57.886 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -944.189088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.189088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.589088 (E_RNA) where: Base-Base interactions energy: -576.267 where: short stacking energy: -209.132 Base-Backbone interact. energy: -1.670 local terms energy: -218.652158 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -56.810 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1413.030665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.030665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.430665 (E_RNA) where: Base-Base interactions energy: -861.385 where: short stacking energy: -355.486 Base-Backbone interact. energy: -3.193 local terms energy: -373.852327 where: bonds (distance) C4'-P energy: -64.292 bonds (distance) P-C4' energy: -72.793 flat angles C4'-P-C4' energy: -78.968 flat angles P-C4'-P energy: -53.847 tors. eta vs tors. theta energy: -103.952 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1370.285608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.285608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.085608 (E_RNA) where: Base-Base interactions energy: -826.305 where: short stacking energy: -322.881 Base-Backbone interact. energy: -5.581 local terms energy: -360.200475 where: bonds (distance) C4'-P energy: -73.426 bonds (distance) P-C4' energy: -60.207 flat angles C4'-P-C4' energy: -76.994 flat angles P-C4'-P energy: -51.270 tors. eta vs tors. theta energy: -98.303 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1348.945821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.945821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.145821 (E_RNA) where: Base-Base interactions energy: -843.039 where: short stacking energy: -324.358 Base-Backbone interact. energy: 0.046 local terms energy: -333.152682 where: bonds (distance) C4'-P energy: -61.563 bonds (distance) P-C4' energy: -70.318 flat angles C4'-P-C4' energy: -69.094 flat angles P-C4'-P energy: -44.862 tors. eta vs tors. theta energy: -87.316 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1249.557134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.557134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.157134 (E_RNA) where: Base-Base interactions energy: -719.565 where: short stacking energy: -305.583 Base-Backbone interact. energy: -1.654 local terms energy: -351.937852 where: bonds (distance) C4'-P energy: -68.122 bonds (distance) P-C4' energy: -66.412 flat angles C4'-P-C4' energy: -77.378 flat angles P-C4'-P energy: -48.260 tors. eta vs tors. theta energy: -91.765 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1160.824031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.824031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.424031 (E_RNA) where: Base-Base interactions energy: -688.184 where: short stacking energy: -296.725 Base-Backbone interact. energy: 1.368 local terms energy: -297.607457 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -61.004 flat angles C4'-P-C4' energy: -70.034 flat angles P-C4'-P energy: -43.288 tors. eta vs tors. theta energy: -69.882 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1222.968512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.968512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.168512 (E_RNA) where: Base-Base interactions energy: -757.879 where: short stacking energy: -286.506 Base-Backbone interact. energy: -3.981 local terms energy: -288.308221 where: bonds (distance) C4'-P energy: -60.752 bonds (distance) P-C4' energy: -62.365 flat angles C4'-P-C4' energy: -63.531 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -73.061 Dist. restrs. and SS energy: -172.800 (S_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: 454 Temperature: 1.200000 Total energy: -1124.361838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.361838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.361838 (E_RNA) where: Base-Base interactions energy: -642.460 where: short stacking energy: -263.900 Base-Backbone interact. energy: 5.638 local terms energy: -307.540320 where: bonds (distance) C4'-P energy: -68.976 bonds (distance) P-C4' energy: -62.358 flat angles C4'-P-C4' energy: -67.563 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -67.945 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -971.628927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.628927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.028927 (E_RNA) where: Base-Base interactions energy: -538.010 where: short stacking energy: -230.974 Base-Backbone interact. energy: -0.607 local terms energy: -258.411534 where: bonds (distance) C4'-P energy: -55.893 bonds (distance) P-C4' energy: -59.264 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -991.955744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.955744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.555744 (E_RNA) where: Base-Base interactions energy: -595.494 where: short stacking energy: -228.791 Base-Backbone interact. energy: 5.380 local terms energy: -261.441187 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -56.133 flat angles C4'-P-C4' energy: -57.542 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -62.192 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -945.956255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.956255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.156255 (E_RNA) where: Base-Base interactions energy: -534.670 where: short stacking energy: -206.774 Base-Backbone interact. energy: 3.804 local terms energy: -242.289856 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -57.137 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: -172.800 (S_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: 455 Temperature: 0.900000 Total energy: -1430.453140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.453140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.453140 (E_RNA) where: Base-Base interactions energy: -868.992 where: short stacking energy: -340.749 Base-Backbone interact. energy: -2.138 local terms energy: -379.323991 where: bonds (distance) C4'-P energy: -70.380 bonds (distance) P-C4' energy: -69.787 flat angles C4'-P-C4' energy: -83.219 flat angles P-C4'-P energy: -50.084 tors. eta vs tors. theta energy: -105.854 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1372.780030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.780030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.380030 (E_RNA) where: Base-Base interactions energy: -845.910 where: short stacking energy: -334.663 Base-Backbone interact. energy: -2.589 local terms energy: -347.881126 where: bonds (distance) C4'-P energy: -61.677 bonds (distance) P-C4' energy: -72.852 flat angles C4'-P-C4' energy: -72.036 flat angles P-C4'-P energy: -45.440 tors. eta vs tors. theta energy: -95.876 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1340.627910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.627910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.027910 (E_RNA) where: Base-Base interactions energy: -808.041 where: short stacking energy: -312.713 Base-Backbone interact. energy: -2.031 local terms energy: -355.955626 where: bonds (distance) C4'-P energy: -58.219 bonds (distance) P-C4' energy: -77.069 flat angles C4'-P-C4' energy: -78.517 flat angles P-C4'-P energy: -53.812 tors. eta vs tors. theta energy: -88.339 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1219.968810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.968810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.568810 (E_RNA) where: Base-Base interactions energy: -704.558 where: short stacking energy: -290.009 Base-Backbone interact. energy: -2.296 local terms energy: -336.714219 where: bonds (distance) C4'-P energy: -65.222 bonds (distance) P-C4' energy: -60.665 flat angles C4'-P-C4' energy: -76.547 flat angles P-C4'-P energy: -50.088 tors. eta vs tors. theta energy: -84.192 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1171.838292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.838292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.238292 (E_RNA) where: Base-Base interactions energy: -707.630 where: short stacking energy: -300.538 Base-Backbone interact. energy: -1.547 local terms energy: -288.061690 where: bonds (distance) C4'-P energy: -54.460 bonds (distance) P-C4' energy: -52.565 flat angles C4'-P-C4' energy: -63.407 flat angles P-C4'-P energy: -45.371 tors. eta vs tors. theta energy: -72.258 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1181.151985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.151985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.751985 (E_RNA) where: Base-Base interactions energy: -704.509 where: short stacking energy: -303.290 Base-Backbone interact. energy: 0.003 local terms energy: -300.246253 where: bonds (distance) C4'-P energy: -56.251 bonds (distance) P-C4' energy: -59.935 flat angles C4'-P-C4' energy: -67.653 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -75.647 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1147.489052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.489052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.089052 (E_RNA) where: Base-Base interactions energy: -672.930 where: short stacking energy: -284.262 Base-Backbone interact. energy: -1.308 local terms energy: -296.851191 where: bonds (distance) C4'-P energy: -59.151 bonds (distance) P-C4' energy: -49.605 flat angles C4'-P-C4' energy: -69.258 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -78.895 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1021.623286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.623286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.823286 (E_RNA) where: Base-Base interactions energy: -559.433 where: short stacking energy: -231.677 Base-Backbone interact. energy: 1.545 local terms energy: -290.935379 where: bonds (distance) C4'-P energy: -60.445 bonds (distance) P-C4' energy: -64.798 flat angles C4'-P-C4' energy: -68.618 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -55.802 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -993.934953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.934953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.134953 (E_RNA) where: Base-Base interactions energy: -580.786 where: short stacking energy: -232.529 Base-Backbone interact. energy: -0.255 local terms energy: -267.093772 where: bonds (distance) C4'-P energy: -52.797 bonds (distance) P-C4' energy: -59.956 flat angles C4'-P-C4' energy: -58.463 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -60.549 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -921.115228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.115228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.515228 (E_RNA) where: Base-Base interactions energy: -518.624 where: short stacking energy: -202.750 Base-Backbone interact. energy: 0.356 local terms energy: -237.247116 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -66.395 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1440.419430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.419430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.419430 (E_RNA) where: Base-Base interactions energy: -885.610 where: short stacking energy: -341.396 Base-Backbone interact. energy: -1.167 local terms energy: -373.641911 where: bonds (distance) C4'-P energy: -62.463 bonds (distance) P-C4' energy: -73.227 flat angles C4'-P-C4' energy: -75.673 flat angles P-C4'-P energy: -55.685 tors. eta vs tors. theta energy: -106.593 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1398.574045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.574045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.774045 (E_RNA) where: Base-Base interactions energy: -865.725 where: short stacking energy: -340.386 Base-Backbone interact. energy: -5.697 local terms energy: -354.351230 where: bonds (distance) C4'-P energy: -71.060 bonds (distance) P-C4' energy: -70.923 flat angles C4'-P-C4' energy: -71.383 flat angles P-C4'-P energy: -48.703 tors. eta vs tors. theta energy: -92.282 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1334.236781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.236781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.436781 (E_RNA) where: Base-Base interactions energy: -826.416 where: short stacking energy: -316.593 Base-Backbone interact. energy: -0.612 local terms energy: -334.408760 where: bonds (distance) C4'-P energy: -59.995 bonds (distance) P-C4' energy: -71.168 flat angles C4'-P-C4' energy: -72.983 flat angles P-C4'-P energy: -49.561 tors. eta vs tors. theta energy: -80.702 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1221.581802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.581802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.381802 (E_RNA) where: Base-Base interactions energy: -718.372 where: short stacking energy: -298.536 Base-Backbone interact. energy: -1.364 local terms energy: -323.646412 where: bonds (distance) C4'-P energy: -63.821 bonds (distance) P-C4' energy: -62.049 flat angles C4'-P-C4' energy: -70.350 flat angles P-C4'-P energy: -49.548 tors. eta vs tors. theta energy: -77.878 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1220.724998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.724998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.724998 (E_RNA) where: Base-Base interactions energy: -712.459 where: short stacking energy: -294.907 Base-Backbone interact. energy: -1.038 local terms energy: -327.227432 where: bonds (distance) C4'-P energy: -58.497 bonds (distance) P-C4' energy: -69.578 flat angles C4'-P-C4' energy: -66.797 flat angles P-C4'-P energy: -49.466 tors. eta vs tors. theta energy: -82.890 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1118.023364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.023364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.223364 (E_RNA) where: Base-Base interactions energy: -656.686 where: short stacking energy: -272.198 Base-Backbone interact. energy: -1.527 local terms energy: -287.010608 where: bonds (distance) C4'-P energy: -58.370 bonds (distance) P-C4' energy: -57.257 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -44.169 tors. eta vs tors. theta energy: -68.018 Dist. restrs. and SS energy: -172.800 (S_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: 456 Temperature: 1.200000 Total energy: -1127.718266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.718266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.318266 (E_RNA) where: Base-Base interactions energy: -669.126 where: short stacking energy: -280.519 Base-Backbone interact. energy: 1.466 local terms energy: -283.658365 where: bonds (distance) C4'-P energy: -56.359 bonds (distance) P-C4' energy: -65.384 flat angles C4'-P-C4' energy: -53.523 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -74.062 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1008.599864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.599864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.799864 (E_RNA) where: Base-Base interactions energy: -577.847 where: short stacking energy: -221.916 Base-Backbone interact. energy: -0.585 local terms energy: -257.367764 where: bonds (distance) C4'-P energy: -58.031 bonds (distance) P-C4' energy: -65.694 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -41.249 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -950.010497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.010497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.210497 (E_RNA) where: Base-Base interactions energy: -511.800 where: short stacking energy: -219.483 Base-Backbone interact. energy: 1.191 local terms energy: -266.600789 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -61.115 flat angles C4'-P-C4' energy: -62.963 flat angles P-C4'-P energy: -44.963 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -972.310834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.310834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.510834 (E_RNA) where: Base-Base interactions energy: -577.756 where: short stacking energy: -221.150 Base-Backbone interact. energy: 1.172 local terms energy: -249.927342 where: bonds (distance) C4'-P energy: -57.436 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -64.312 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1433.196274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.196274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.796274 (E_RNA) where: Base-Base interactions energy: -883.611 where: short stacking energy: -347.486 Base-Backbone interact. energy: -1.791 local terms energy: -371.393411 where: bonds (distance) C4'-P energy: -62.365 bonds (distance) P-C4' energy: -73.413 flat angles C4'-P-C4' energy: -76.262 flat angles P-C4'-P energy: -53.047 tors. eta vs tors. theta energy: -106.307 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1400.837202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.837202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.037202 (E_RNA) where: Base-Base interactions energy: -876.212 where: short stacking energy: -364.525 Base-Backbone interact. energy: -3.087 local terms energy: -348.738045 where: bonds (distance) C4'-P energy: -57.446 bonds (distance) P-C4' energy: -74.733 flat angles C4'-P-C4' energy: -72.771 flat angles P-C4'-P energy: -49.425 tors. eta vs tors. theta energy: -94.363 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1344.409369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.409369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.009369 (E_RNA) where: Base-Base interactions energy: -830.796 where: short stacking energy: -309.466 Base-Backbone interact. energy: -3.604 local terms energy: -342.609260 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -69.397 flat angles C4'-P-C4' energy: -75.412 flat angles P-C4'-P energy: -55.769 tors. eta vs tors. theta energy: -92.441 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1254.672343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.672343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.072343 (E_RNA) where: Base-Base interactions energy: -740.877 where: short stacking energy: -312.096 Base-Backbone interact. energy: 0.711 local terms energy: -339.905994 where: bonds (distance) C4'-P energy: -67.134 bonds (distance) P-C4' energy: -55.801 flat angles C4'-P-C4' energy: -72.488 flat angles P-C4'-P energy: -52.522 tors. eta vs tors. theta energy: -91.960 Dist. restrs. and SS energy: -174.600 (S_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: 1.100000 Total energy: -1203.467691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.467691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.067691 (E_RNA) where: Base-Base interactions energy: -705.809 where: short stacking energy: -292.066 Base-Backbone interact. energy: -1.422 local terms energy: -319.836783 where: bonds (distance) C4'-P energy: -51.995 bonds (distance) P-C4' energy: -71.287 flat angles C4'-P-C4' energy: -74.200 flat angles P-C4'-P energy: -43.640 tors. eta vs tors. theta energy: -78.715 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1172.946429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.946429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.546429 (E_RNA) where: Base-Base interactions energy: -695.114 where: short stacking energy: -272.210 Base-Backbone interact. energy: -1.555 local terms energy: -299.877375 where: bonds (distance) C4'-P energy: -58.036 bonds (distance) P-C4' energy: -55.461 flat angles C4'-P-C4' energy: -63.643 flat angles P-C4'-P energy: -46.247 tors. eta vs tors. theta energy: -76.491 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1115.691992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.691992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.891992 (E_RNA) where: Base-Base interactions energy: -661.829 where: short stacking energy: -269.878 Base-Backbone interact. energy: 1.262 local terms energy: -282.324567 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -64.933 flat angles P-C4'-P energy: -45.899 tors. eta vs tors. theta energy: -70.957 Dist. restrs. and SS energy: -172.800 (S_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: 457 Temperature: 1.250000 Total energy: -1010.659340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.659340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.659340 (E_RNA) where: Base-Base interactions energy: -584.134 where: short stacking energy: -229.193 Base-Backbone interact. energy: -0.018 local terms energy: -246.507560 where: bonds (distance) C4'-P energy: -60.207 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -60.278 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -993.108433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.108433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.308433 (E_RNA) where: Base-Base interactions energy: -561.525 where: short stacking energy: -236.853 Base-Backbone interact. energy: -2.027 local terms energy: -256.756880 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -53.883 flat angles C4'-P-C4' energy: -61.403 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -61.246 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -955.079603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.079603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.079603 (E_RNA) where: Base-Base interactions energy: -548.976 where: short stacking energy: -203.119 Base-Backbone interact. energy: -0.745 local terms energy: -261.359328 where: bonds (distance) C4'-P energy: -56.214 bonds (distance) P-C4' energy: -62.058 flat angles C4'-P-C4' energy: -64.194 flat angles P-C4'-P energy: -39.953 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1439.968614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.968614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.968614 (E_RNA) where: Base-Base interactions energy: -886.266 where: short stacking energy: -341.987 Base-Backbone interact. energy: -0.517 local terms energy: -373.185977 where: bonds (distance) C4'-P energy: -72.025 bonds (distance) P-C4' energy: -71.883 flat angles C4'-P-C4' energy: -68.167 flat angles P-C4'-P energy: -50.786 tors. eta vs tors. theta energy: -110.325 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1373.485692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.485692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.485692 (E_RNA) where: Base-Base interactions energy: -831.562 where: short stacking energy: -328.899 Base-Backbone interact. energy: -2.147 local terms energy: -359.776717 where: bonds (distance) C4'-P energy: -75.035 bonds (distance) P-C4' energy: -74.285 flat angles C4'-P-C4' energy: -69.675 flat angles P-C4'-P energy: -51.552 tors. eta vs tors. theta energy: -89.229 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1294.780285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.780285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.380285 (E_RNA) where: Base-Base interactions energy: -766.817 where: short stacking energy: -324.751 Base-Backbone interact. energy: -0.521 local terms energy: -351.042763 where: bonds (distance) C4'-P energy: -61.366 bonds (distance) P-C4' energy: -66.098 flat angles C4'-P-C4' energy: -70.579 flat angles P-C4'-P energy: -57.868 tors. eta vs tors. theta energy: -95.133 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1304.380118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.380118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.780118 (E_RNA) where: Base-Base interactions energy: -810.508 where: short stacking energy: -293.028 Base-Backbone interact. energy: 0.587 local terms energy: -328.859200 where: bonds (distance) C4'-P energy: -69.828 bonds (distance) P-C4' energy: -56.311 flat angles C4'-P-C4' energy: -74.365 flat angles P-C4'-P energy: -44.354 tors. eta vs tors. theta energy: -84.002 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1200.254544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.254544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.454544 (E_RNA) where: Base-Base interactions energy: -695.427 where: short stacking energy: -282.956 Base-Backbone interact. energy: -0.642 local terms energy: -331.385346 where: bonds (distance) C4'-P energy: -64.647 bonds (distance) P-C4' energy: -73.002 flat angles C4'-P-C4' energy: -78.355 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -79.808 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -1167.176097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.176097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.976097 (E_RNA) where: Base-Base interactions energy: -685.944 where: short stacking energy: -275.523 Base-Backbone interact. energy: -1.409 local terms energy: -301.622954 where: bonds (distance) C4'-P energy: -65.266 bonds (distance) P-C4' energy: -67.118 flat angles C4'-P-C4' energy: -67.200 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -68.028 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1125.160123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.160123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.960123 (E_RNA) where: Base-Base interactions energy: -659.717 where: short stacking energy: -259.552 Base-Backbone interact. energy: -0.566 local terms energy: -286.676830 where: bonds (distance) C4'-P energy: -57.797 bonds (distance) P-C4' energy: -58.524 flat angles C4'-P-C4' energy: -63.511 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -66.609 Dist. restrs. and SS energy: -178.200 (S_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: 458 Temperature: 1.250000 Total energy: -1013.810562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.810562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.210562 (E_RNA) where: Base-Base interactions energy: -583.599 where: short stacking energy: -230.956 Base-Backbone interact. energy: 4.507 local terms energy: -260.117829 where: bonds (distance) C4'-P energy: -61.238 bonds (distance) P-C4' energy: -58.763 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1017.941284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.941284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.941284 (E_RNA) where: Base-Base interactions energy: -589.329 where: short stacking energy: -243.195 Base-Backbone interact. energy: -2.233 local terms energy: -282.379006 where: bonds (distance) C4'-P energy: -59.221 bonds (distance) P-C4' energy: -66.450 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -44.273 tors. eta vs tors. theta energy: -64.036 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -940.748311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.748311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.348311 (E_RNA) where: Base-Base interactions energy: -522.049 where: short stacking energy: -225.220 Base-Backbone interact. energy: 2.857 local terms energy: -245.156131 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -66.996 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1434.250713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.250713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.850713 (E_RNA) where: Base-Base interactions energy: -872.742 where: short stacking energy: -349.284 Base-Backbone interact. energy: -2.099 local terms energy: -383.009577 where: bonds (distance) C4'-P energy: -64.879 bonds (distance) P-C4' energy: -71.937 flat angles C4'-P-C4' energy: -84.050 flat angles P-C4'-P energy: -55.538 tors. eta vs tors. theta energy: -106.605 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1409.073174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.073174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.073174 (E_RNA) where: Base-Base interactions energy: -877.567 where: short stacking energy: -342.534 Base-Backbone interact. energy: -2.748 local terms energy: -348.758187 where: bonds (distance) C4'-P energy: -72.704 bonds (distance) P-C4' energy: -61.498 flat angles C4'-P-C4' energy: -71.276 flat angles P-C4'-P energy: -47.633 tors. eta vs tors. theta energy: -95.647 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1286.592138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.592138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.992138 (E_RNA) where: Base-Base interactions energy: -783.052 where: short stacking energy: -313.786 Base-Backbone interact. energy: -0.258 local terms energy: -328.682573 where: bonds (distance) C4'-P energy: -59.143 bonds (distance) P-C4' energy: -56.752 flat angles C4'-P-C4' energy: -82.307 flat angles P-C4'-P energy: -50.570 tors. eta vs tors. theta energy: -79.911 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1306.977267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.977267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.177267 (E_RNA) where: Base-Base interactions energy: -796.042 where: short stacking energy: -294.931 Base-Backbone interact. energy: -0.805 local terms energy: -337.330161 where: bonds (distance) C4'-P energy: -66.048 bonds (distance) P-C4' energy: -63.761 flat angles C4'-P-C4' energy: -76.357 flat angles P-C4'-P energy: -46.805 tors. eta vs tors. theta energy: -84.358 Dist. restrs. and SS energy: -172.800 (S_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: 459 Temperature: 1.100000 Total energy: -1242.277625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.277625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.877625 (E_RNA) where: Base-Base interactions energy: -746.729 where: short stacking energy: -303.070 Base-Backbone interact. energy: -0.772 local terms energy: -318.376396 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -79.531 flat angles P-C4'-P energy: -55.541 tors. eta vs tors. theta energy: -84.532 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1126.128297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.128297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.928297 (E_RNA) where: Base-Base interactions energy: -659.976 where: short stacking energy: -236.626 Base-Backbone interact. energy: 0.937 local terms energy: -288.888979 where: bonds (distance) C4'-P energy: -63.246 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -66.285 flat angles P-C4'-P energy: -41.381 tors. eta vs tors. theta energy: -70.886 Dist. restrs. and SS energy: -178.200 (S_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: 459 Temperature: 1.200000 Total energy: -1132.297612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.297612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.297612 (E_RNA) where: Base-Base interactions energy: -645.930 where: short stacking energy: -258.549 Base-Backbone interact. energy: 2.234 local terms energy: -308.602159 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -57.205 flat angles C4'-P-C4' energy: -79.111 flat angles P-C4'-P energy: -46.614 tors. eta vs tors. theta energy: -75.237 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1004.005695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.005695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.005695 (E_RNA) where: Base-Base interactions energy: -554.048 where: short stacking energy: -238.657 Base-Backbone interact. energy: 3.306 local terms energy: -282.263625 where: bonds (distance) C4'-P energy: -57.128 bonds (distance) P-C4' energy: -56.372 flat angles C4'-P-C4' energy: -65.966 flat angles P-C4'-P energy: -43.901 tors. eta vs tors. theta energy: -58.897 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1027.763964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.763964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.563964 (E_RNA) where: Base-Base interactions energy: -606.534 where: short stacking energy: -251.584 Base-Backbone interact. energy: 0.376 local terms energy: -270.405705 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -61.864 flat angles P-C4'-P energy: -44.397 tors. eta vs tors. theta energy: -66.590 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -940.860559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.860559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.060559 (E_RNA) where: Base-Base interactions energy: -512.408 where: short stacking energy: -203.341 Base-Backbone interact. energy: -1.256 local terms energy: -254.396593 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -57.279 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -54.393 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1400.500755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.500755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.300755 (E_RNA) where: Base-Base interactions energy: -872.233 where: short stacking energy: -348.623 Base-Backbone interact. energy: 4.305 local terms energy: -354.372467 where: bonds (distance) C4'-P energy: -59.881 bonds (distance) P-C4' energy: -61.555 flat angles C4'-P-C4' energy: -80.084 flat angles P-C4'-P energy: -56.189 tors. eta vs tors. theta energy: -96.664 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1395.909173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.909173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.709173 (E_RNA) where: Base-Base interactions energy: -866.891 where: short stacking energy: -335.519 Base-Backbone interact. energy: 1.137 local terms energy: -351.955365 where: bonds (distance) C4'-P energy: -61.082 bonds (distance) P-C4' energy: -64.168 flat angles C4'-P-C4' energy: -73.363 flat angles P-C4'-P energy: -48.239 tors. eta vs tors. theta energy: -105.103 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1332.926285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.926285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.926285 (E_RNA) where: Base-Base interactions energy: -842.493 where: short stacking energy: -322.554 Base-Backbone interact. energy: -1.672 local terms energy: -317.762024 where: bonds (distance) C4'-P energy: -61.121 bonds (distance) P-C4' energy: -64.654 flat angles C4'-P-C4' energy: -66.860 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -87.202 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1290.746186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.746186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.546186 (E_RNA) where: Base-Base interactions energy: -773.017 where: short stacking energy: -304.953 Base-Backbone interact. energy: -2.995 local terms energy: -336.534739 where: bonds (distance) C4'-P energy: -63.195 bonds (distance) P-C4' energy: -67.673 flat angles C4'-P-C4' energy: -71.369 flat angles P-C4'-P energy: -51.141 tors. eta vs tors. theta energy: -83.156 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1200.558473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.558473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.358473 (E_RNA) where: Base-Base interactions energy: -712.300 where: short stacking energy: -310.245 Base-Backbone interact. energy: -0.732 local terms energy: -309.326379 where: bonds (distance) C4'-P energy: -55.250 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -74.844 flat angles P-C4'-P energy: -40.716 tors. eta vs tors. theta energy: -83.458 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -1138.784760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.784760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.784760 (E_RNA) where: Base-Base interactions energy: -681.405 where: short stacking energy: -264.892 Base-Backbone interact. energy: -2.070 local terms energy: -275.308891 where: bonds (distance) C4'-P energy: -55.236 bonds (distance) P-C4' energy: -54.163 flat angles C4'-P-C4' energy: -65.316 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -67.929 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1091.181586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.181586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.181586 (E_RNA) where: Base-Base interactions energy: -645.873 where: short stacking energy: -262.781 Base-Backbone interact. energy: 2.372 local terms energy: -276.680969 where: bonds (distance) C4'-P energy: -59.226 bonds (distance) P-C4' energy: -62.239 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -73.161 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -965.718822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.718822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.118822 (E_RNA) where: Base-Base interactions energy: -527.566 where: short stacking energy: -199.399 Base-Backbone interact. energy: 0.237 local terms energy: -263.790253 where: bonds (distance) C4'-P energy: -60.551 bonds (distance) P-C4' energy: -65.396 flat angles C4'-P-C4' energy: -61.804 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1010.912529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.912529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.912529 (E_RNA) where: Base-Base interactions energy: -586.184 where: short stacking energy: -229.571 Base-Backbone interact. energy: 0.148 local terms energy: -280.876251 where: bonds (distance) C4'-P energy: -68.186 bonds (distance) P-C4' energy: -59.316 flat angles C4'-P-C4' energy: -67.685 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -59.235 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -938.270326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.270326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.670326 (E_RNA) where: Base-Base interactions energy: -512.602 where: short stacking energy: -214.094 Base-Backbone interact. energy: -1.575 local terms energy: -249.493263 where: bonds (distance) C4'-P energy: -58.724 bonds (distance) P-C4' energy: -59.896 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1418.880388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.880388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.680388 (E_RNA) where: Base-Base interactions energy: -882.763 where: short stacking energy: -339.879 Base-Backbone interact. energy: -2.656 local terms energy: -355.261241 where: bonds (distance) C4'-P energy: -65.412 bonds (distance) P-C4' energy: -63.900 flat angles C4'-P-C4' energy: -79.016 flat angles P-C4'-P energy: -46.468 tors. eta vs tors. theta energy: -100.466 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1364.059973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.059973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.059973 (E_RNA) where: Base-Base interactions energy: -839.327 where: short stacking energy: -325.419 Base-Backbone interact. energy: -0.496 local terms energy: -353.236768 where: bonds (distance) C4'-P energy: -67.233 bonds (distance) P-C4' energy: -79.263 flat angles C4'-P-C4' energy: -72.691 flat angles P-C4'-P energy: -50.537 tors. eta vs tors. theta energy: -83.513 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1354.641411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.641411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.041411 (E_RNA) where: Base-Base interactions energy: -818.861 where: short stacking energy: -338.748 Base-Backbone interact. energy: -1.146 local terms energy: -360.034468 where: bonds (distance) C4'-P energy: -63.167 bonds (distance) P-C4' energy: -71.918 flat angles C4'-P-C4' energy: -65.094 flat angles P-C4'-P energy: -56.450 tors. eta vs tors. theta energy: -103.406 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1262.354678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.354678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.954678 (E_RNA) where: Base-Base interactions energy: -758.449 where: short stacking energy: -293.501 Base-Backbone interact. energy: -1.897 local terms energy: -325.607938 where: bonds (distance) C4'-P energy: -52.522 bonds (distance) P-C4' energy: -69.502 flat angles C4'-P-C4' energy: -73.272 flat angles P-C4'-P energy: -45.795 tors. eta vs tors. theta energy: -84.517 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1214.508481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.508481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.308481 (E_RNA) where: Base-Base interactions energy: -722.544 where: short stacking energy: -295.489 Base-Backbone interact. energy: -1.353 local terms energy: -312.411544 where: bonds (distance) C4'-P energy: -54.518 bonds (distance) P-C4' energy: -70.044 flat angles C4'-P-C4' energy: -55.244 flat angles P-C4'-P energy: -45.882 tors. eta vs tors. theta energy: -86.724 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1156.263759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.263759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.863759 (E_RNA) where: Base-Base interactions energy: -699.007 where: short stacking energy: -264.899 Base-Backbone interact. energy: -0.215 local terms energy: -280.641273 where: bonds (distance) C4'-P energy: -54.384 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -68.659 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -68.422 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1167.925083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.925083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.525083 (E_RNA) where: Base-Base interactions energy: -681.594 where: short stacking energy: -267.196 Base-Backbone interact. energy: -1.204 local terms energy: -308.726365 where: bonds (distance) C4'-P energy: -55.406 bonds (distance) P-C4' energy: -63.438 flat angles C4'-P-C4' energy: -69.740 flat angles P-C4'-P energy: -50.373 tors. eta vs tors. theta energy: -69.770 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1039.049069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.049069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.849069 (E_RNA) where: Base-Base interactions energy: -625.041 where: short stacking energy: -252.722 Base-Backbone interact. energy: -0.308 local terms energy: -271.500748 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -71.103 flat angles C4'-P-C4' energy: -65.348 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -63.687 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -992.184693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.184693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.584693 (E_RNA) where: Base-Base interactions energy: -558.346 where: short stacking energy: -230.267 Base-Backbone interact. energy: -0.504 local terms energy: -258.734700 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -59.567 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -62.547 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -937.232940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.232940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.632940 (E_RNA) where: Base-Base interactions energy: -510.328 where: short stacking energy: -211.028 Base-Backbone interact. energy: 4.300 local terms energy: -256.604956 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -63.467 flat angles C4'-P-C4' energy: -61.024 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1418.581036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.581036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.381036 (E_RNA) where: Base-Base interactions energy: -856.201 where: short stacking energy: -352.961 Base-Backbone interact. energy: -4.468 local terms energy: -379.711762 where: bonds (distance) C4'-P energy: -65.786 bonds (distance) P-C4' energy: -81.239 flat angles C4'-P-C4' energy: -78.552 flat angles P-C4'-P energy: -56.467 tors. eta vs tors. theta energy: -97.668 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1338.449723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.449723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.249723 (E_RNA) where: Base-Base interactions energy: -828.011 where: short stacking energy: -301.559 Base-Backbone interact. energy: -3.225 local terms energy: -329.013541 where: bonds (distance) C4'-P energy: -60.419 bonds (distance) P-C4' energy: -66.747 flat angles C4'-P-C4' energy: -72.784 flat angles P-C4'-P energy: -48.957 tors. eta vs tors. theta energy: -80.106 Dist. restrs. and SS energy: -178.200 (S_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: 462 Temperature: 1.000000 Total energy: -1354.962730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.962730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.962730 (E_RNA) where: Base-Base interactions energy: -818.290 where: short stacking energy: -338.969 Base-Backbone interact. energy: 0.416 local terms energy: -357.088850 where: bonds (distance) C4'-P energy: -71.263 bonds (distance) P-C4' energy: -57.325 flat angles C4'-P-C4' energy: -77.963 flat angles P-C4'-P energy: -50.315 tors. eta vs tors. theta energy: -100.223 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1279.637509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.637509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.637509 (E_RNA) where: Base-Base interactions energy: -773.739 where: short stacking energy: -320.181 Base-Backbone interact. energy: -3.286 local terms energy: -322.612214 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -74.070 flat angles C4'-P-C4' energy: -73.810 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -90.181 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1203.139893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.139893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.739893 (E_RNA) where: Base-Base interactions energy: -722.197 where: short stacking energy: -304.909 Base-Backbone interact. energy: -2.445 local terms energy: -302.097138 where: bonds (distance) C4'-P energy: -57.850 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -58.929 flat angles P-C4'-P energy: -41.139 tors. eta vs tors. theta energy: -91.343 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1164.051785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.051785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.851785 (E_RNA) where: Base-Base interactions energy: -677.695 where: short stacking energy: -276.286 Base-Backbone interact. energy: -2.856 local terms energy: -305.301115 where: bonds (distance) C4'-P energy: -67.810 bonds (distance) P-C4' energy: -61.415 flat angles C4'-P-C4' energy: -60.494 flat angles P-C4'-P energy: -42.779 tors. eta vs tors. theta energy: -72.803 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1154.067236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.067236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.467236 (E_RNA) where: Base-Base interactions energy: -692.748 where: short stacking energy: -289.068 Base-Backbone interact. energy: -1.744 local terms energy: -284.975537 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -65.333 flat angles C4'-P-C4' energy: -61.713 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -80.764 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1024.602604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.602604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.402604 (E_RNA) where: Base-Base interactions energy: -596.807 where: short stacking energy: -256.705 Base-Backbone interact. energy: -0.226 local terms energy: -285.369609 where: bonds (distance) C4'-P energy: -58.680 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -65.487 flat angles P-C4'-P energy: -47.573 tors. eta vs tors. theta energy: -59.350 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1008.345539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.345539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.545539 (E_RNA) where: Base-Base interactions energy: -546.843 where: short stacking energy: -248.002 Base-Backbone interact. energy: -0.209 local terms energy: -288.493537 where: bonds (distance) C4'-P energy: -60.574 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -49.622 tors. eta vs tors. theta energy: -67.069 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -954.123874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.123874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.523874 (E_RNA) where: Base-Base interactions energy: -521.951 where: short stacking energy: -213.451 Base-Backbone interact. energy: -0.856 local terms energy: -256.716143 where: bonds (distance) C4'-P energy: -52.544 bonds (distance) P-C4' energy: -61.288 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -46.390 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1414.232461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.232461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.832461 (E_RNA) where: Base-Base interactions energy: -858.153 where: short stacking energy: -335.843 Base-Backbone interact. energy: -2.135 local terms energy: -377.543804 where: bonds (distance) C4'-P energy: -73.430 bonds (distance) P-C4' energy: -68.023 flat angles C4'-P-C4' energy: -82.543 flat angles P-C4'-P energy: -54.315 tors. eta vs tors. theta energy: -99.233 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1371.532286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.532286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.332286 (E_RNA) where: Base-Base interactions energy: -841.644 where: short stacking energy: -330.909 Base-Backbone interact. energy: -2.631 local terms energy: -349.057552 where: bonds (distance) C4'-P energy: -68.916 bonds (distance) P-C4' energy: -69.559 flat angles C4'-P-C4' energy: -66.010 flat angles P-C4'-P energy: -49.771 tors. eta vs tors. theta energy: -94.801 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1316.358263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.358263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.158263 (E_RNA) where: Base-Base interactions energy: -829.576 where: short stacking energy: -325.254 Base-Backbone interact. energy: 1.563 local terms energy: -310.144669 where: bonds (distance) C4'-P energy: -57.140 bonds (distance) P-C4' energy: -62.359 flat angles C4'-P-C4' energy: -65.511 flat angles P-C4'-P energy: -41.990 tors. eta vs tors. theta energy: -83.143 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1289.706549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.706549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.306549 (E_RNA) where: Base-Base interactions energy: -791.025 where: short stacking energy: -298.168 Base-Backbone interact. energy: -1.637 local terms energy: -320.645182 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -60.848 flat angles C4'-P-C4' energy: -64.434 flat angles P-C4'-P energy: -44.771 tors. eta vs tors. theta energy: -82.697 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1189.215823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.215823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.415823 (E_RNA) where: Base-Base interactions energy: -696.423 where: short stacking energy: -282.963 Base-Backbone interact. energy: -1.072 local terms energy: -318.920169 where: bonds (distance) C4'-P energy: -65.040 bonds (distance) P-C4' energy: -58.969 flat angles C4'-P-C4' energy: -68.223 flat angles P-C4'-P energy: -45.371 tors. eta vs tors. theta energy: -81.317 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1155.600021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.600021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.400021 (E_RNA) where: Base-Base interactions energy: -674.580 where: short stacking energy: -279.526 Base-Backbone interact. energy: 1.410 local terms energy: -304.230319 where: bonds (distance) C4'-P energy: -59.775 bonds (distance) P-C4' energy: -60.399 flat angles C4'-P-C4' energy: -70.766 flat angles P-C4'-P energy: -47.291 tors. eta vs tors. theta energy: -65.999 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1102.304552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.304552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.104552 (E_RNA) where: Base-Base interactions energy: -638.113 where: short stacking energy: -247.585 Base-Backbone interact. energy: -0.347 local terms energy: -285.644509 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -54.017 flat angles C4'-P-C4' energy: -70.757 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -76.473 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1009.668526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.668526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.868526 (E_RNA) where: Base-Base interactions energy: -569.303 where: short stacking energy: -238.663 Base-Backbone interact. energy: 0.201 local terms energy: -267.766600 where: bonds (distance) C4'-P energy: -57.679 bonds (distance) P-C4' energy: -67.731 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -56.119 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1006.461721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.461721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.461721 (E_RNA) where: Base-Base interactions energy: -602.442 where: short stacking energy: -241.918 Base-Backbone interact. energy: -1.485 local terms energy: -258.535377 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -56.686 flat angles C4'-P-C4' energy: -56.176 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -60.846 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -994.390927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.390927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.990927 (E_RNA) where: Base-Base interactions energy: -550.501 where: short stacking energy: -233.389 Base-Backbone interact. energy: -0.377 local terms energy: -267.113097 where: bonds (distance) C4'-P energy: -60.612 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -41.876 tors. eta vs tors. theta energy: -66.173 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1405.824466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.824466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.424466 (E_RNA) where: Base-Base interactions energy: -867.507 where: short stacking energy: -340.926 Base-Backbone interact. energy: 1.354 local terms energy: -363.271089 where: bonds (distance) C4'-P energy: -60.559 bonds (distance) P-C4' energy: -69.950 flat angles C4'-P-C4' energy: -77.802 flat angles P-C4'-P energy: -56.474 tors. eta vs tors. theta energy: -98.487 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1388.573878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.573878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.573878 (E_RNA) where: Base-Base interactions energy: -855.689 where: short stacking energy: -337.948 Base-Backbone interact. energy: -0.739 local terms energy: -352.146047 where: bonds (distance) C4'-P energy: -66.097 bonds (distance) P-C4' energy: -57.736 flat angles C4'-P-C4' energy: -76.647 flat angles P-C4'-P energy: -49.368 tors. eta vs tors. theta energy: -102.299 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1317.978036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.978036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.778036 (E_RNA) where: Base-Base interactions energy: -818.197 where: short stacking energy: -320.642 Base-Backbone interact. energy: -0.547 local terms energy: -321.033410 where: bonds (distance) C4'-P energy: -56.595 bonds (distance) P-C4' energy: -63.595 flat angles C4'-P-C4' energy: -65.533 flat angles P-C4'-P energy: -52.215 tors. eta vs tors. theta energy: -83.095 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1287.740393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.740393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.540393 (E_RNA) where: Base-Base interactions energy: -804.553 where: short stacking energy: -300.249 Base-Backbone interact. energy: -1.120 local terms energy: -312.867798 where: bonds (distance) C4'-P energy: -50.679 bonds (distance) P-C4' energy: -64.438 flat angles C4'-P-C4' energy: -72.139 flat angles P-C4'-P energy: -45.068 tors. eta vs tors. theta energy: -80.544 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1201.386337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.386337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.786337 (E_RNA) where: Base-Base interactions energy: -698.146 where: short stacking energy: -303.240 Base-Backbone interact. energy: 2.722 local terms energy: -331.362434 where: bonds (distance) C4'-P energy: -63.456 bonds (distance) P-C4' energy: -58.140 flat angles C4'-P-C4' energy: -70.239 flat angles P-C4'-P energy: -54.656 tors. eta vs tors. theta energy: -84.872 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1178.431959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.431959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.831959 (E_RNA) where: Base-Base interactions energy: -704.064 where: short stacking energy: -308.678 Base-Backbone interact. energy: -0.515 local terms energy: -299.253316 where: bonds (distance) C4'-P energy: -53.893 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -69.388 flat angles P-C4'-P energy: -48.591 tors. eta vs tors. theta energy: -77.929 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1134.798507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.798507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.398507 (E_RNA) where: Base-Base interactions energy: -683.776 where: short stacking energy: -278.173 Base-Backbone interact. energy: -0.172 local terms energy: -274.451402 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -68.710 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -67.365 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1058.563453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.563453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.763453 (E_RNA) where: Base-Base interactions energy: -574.771 where: short stacking energy: -231.142 Base-Backbone interact. energy: -2.029 local terms energy: -308.963215 where: bonds (distance) C4'-P energy: -59.817 bonds (distance) P-C4' energy: -62.018 flat angles C4'-P-C4' energy: -70.412 flat angles P-C4'-P energy: -44.318 tors. eta vs tors. theta energy: -72.398 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1000.882999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.882999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.682999 (E_RNA) where: Base-Base interactions energy: -589.944 where: short stacking energy: -241.539 Base-Backbone interact. energy: -0.765 local terms energy: -267.973817 where: bonds (distance) C4'-P energy: -51.520 bonds (distance) P-C4' energy: -55.041 flat angles C4'-P-C4' energy: -60.161 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -59.385 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -934.080819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.080819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.680819 (E_RNA) where: Base-Base interactions energy: -503.932 where: short stacking energy: -202.601 Base-Backbone interact. energy: 1.579 local terms energy: -255.328268 where: bonds (distance) C4'-P energy: -59.563 bonds (distance) P-C4' energy: -67.582 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -44.502 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1409.244758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.244758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.044758 (E_RNA) where: Base-Base interactions energy: -873.419 where: short stacking energy: -362.253 Base-Backbone interact. energy: -1.833 local terms energy: -355.793030 where: bonds (distance) C4'-P energy: -65.415 bonds (distance) P-C4' energy: -68.961 flat angles C4'-P-C4' energy: -80.042 flat angles P-C4'-P energy: -43.355 tors. eta vs tors. theta energy: -98.020 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1402.718135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.718135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.918135 (E_RNA) where: Base-Base interactions energy: -848.925 where: short stacking energy: -350.106 Base-Backbone interact. energy: -0.983 local terms energy: -380.010001 where: bonds (distance) C4'-P energy: -66.476 bonds (distance) P-C4' energy: -77.403 flat angles C4'-P-C4' energy: -72.409 flat angles P-C4'-P energy: -54.148 tors. eta vs tors. theta energy: -109.574 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1324.096177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.096177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.496177 (E_RNA) where: Base-Base interactions energy: -794.077 where: short stacking energy: -321.195 Base-Backbone interact. energy: -1.694 local terms energy: -353.724989 where: bonds (distance) C4'-P energy: -64.817 bonds (distance) P-C4' energy: -67.879 flat angles C4'-P-C4' energy: -77.282 flat angles P-C4'-P energy: -51.997 tors. eta vs tors. theta energy: -91.750 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1318.568200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.568200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.768200 (E_RNA) where: Base-Base interactions energy: -803.739 where: short stacking energy: -301.293 Base-Backbone interact. energy: -1.548 local terms energy: -340.481211 where: bonds (distance) C4'-P energy: -69.404 bonds (distance) P-C4' energy: -69.140 flat angles C4'-P-C4' energy: -72.536 flat angles P-C4'-P energy: -48.584 tors. eta vs tors. theta energy: -80.818 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1200.658007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.658007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.258007 (E_RNA) where: Base-Base interactions energy: -707.773 where: short stacking energy: -302.862 Base-Backbone interact. energy: -1.230 local terms energy: -315.254997 where: bonds (distance) C4'-P energy: -55.686 bonds (distance) P-C4' energy: -66.387 flat angles C4'-P-C4' energy: -72.939 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -80.062 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1154.669730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.669730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.069730 (E_RNA) where: Base-Base interactions energy: -688.229 where: short stacking energy: -297.329 Base-Backbone interact. energy: 3.031 local terms energy: -294.871332 where: bonds (distance) C4'-P energy: -49.254 bonds (distance) P-C4' energy: -63.593 flat angles C4'-P-C4' energy: -71.853 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -79.624 Dist. restrs. and SS energy: -174.600 (S_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: 465 Temperature: 1.200000 Total energy: -1122.598228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.598228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.398228 (E_RNA) where: Base-Base interactions energy: -661.211 where: short stacking energy: -244.838 Base-Backbone interact. energy: -0.822 local terms energy: -282.365640 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -57.371 flat angles C4'-P-C4' energy: -66.644 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -64.037 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1028.689959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.689959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.289958 (E_RNA) where: Base-Base interactions energy: -582.085 where: short stacking energy: -234.547 Base-Backbone interact. energy: -2.298 local terms energy: -294.906908 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -69.878 flat angles C4'-P-C4' energy: -70.793 flat angles P-C4'-P energy: -43.597 tors. eta vs tors. theta energy: -62.795 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1042.069480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.069480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.469480 (E_RNA) where: Base-Base interactions energy: -584.202 where: short stacking energy: -236.045 Base-Backbone interact. energy: -0.277 local terms energy: -282.990875 where: bonds (distance) C4'-P energy: -64.498 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -63.946 flat angles P-C4'-P energy: -42.339 tors. eta vs tors. theta energy: -61.847 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -954.922642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.922642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.322642 (E_RNA) where: Base-Base interactions energy: -547.073 where: short stacking energy: -237.425 Base-Backbone interact. energy: 2.274 local terms energy: -235.524095 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -62.940 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1417.381876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.381876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.181876 (E_RNA) where: Base-Base interactions energy: -869.487 where: short stacking energy: -346.080 Base-Backbone interact. energy: -1.034 local terms energy: -368.661304 where: bonds (distance) C4'-P energy: -71.386 bonds (distance) P-C4' energy: -66.044 flat angles C4'-P-C4' energy: -71.016 flat angles P-C4'-P energy: -58.109 tors. eta vs tors. theta energy: -102.107 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1359.371533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.371533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.371533 (E_RNA) where: Base-Base interactions energy: -847.318 where: short stacking energy: -332.014 Base-Backbone interact. energy: -2.326 local terms energy: -329.727526 where: bonds (distance) C4'-P energy: -66.819 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -75.588 flat angles P-C4'-P energy: -44.402 tors. eta vs tors. theta energy: -87.638 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1301.064679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.064679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.864679 (E_RNA) where: Base-Base interactions energy: -807.465 where: short stacking energy: -296.687 Base-Backbone interact. energy: -2.214 local terms energy: -322.185712 where: bonds (distance) C4'-P energy: -63.869 bonds (distance) P-C4' energy: -61.384 flat angles C4'-P-C4' energy: -68.419 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -87.892 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1303.891607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.891607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.691607 (E_RNA) where: Base-Base interactions energy: -783.394 where: short stacking energy: -320.716 Base-Backbone interact. energy: 0.547 local terms energy: -342.844817 where: bonds (distance) C4'-P energy: -62.135 bonds (distance) P-C4' energy: -69.447 flat angles C4'-P-C4' energy: -70.835 flat angles P-C4'-P energy: -49.096 tors. eta vs tors. theta energy: -91.332 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1183.522363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.522363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.322363 (E_RNA) where: Base-Base interactions energy: -710.020 where: short stacking energy: -284.005 Base-Backbone interact. energy: -1.769 local terms energy: -293.533465 where: bonds (distance) C4'-P energy: -62.443 bonds (distance) P-C4' energy: -51.182 flat angles C4'-P-C4' energy: -67.851 flat angles P-C4'-P energy: -42.452 tors. eta vs tors. theta energy: -69.606 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1123.468562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.468562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.668562 (E_RNA) where: Base-Base interactions energy: -684.002 where: short stacking energy: -271.124 Base-Backbone interact. energy: 0.675 local terms energy: -267.342277 where: bonds (distance) C4'-P energy: -63.460 bonds (distance) P-C4' energy: -63.998 flat angles C4'-P-C4' energy: -50.816 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -58.698 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1128.810088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.810088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.410088 (E_RNA) where: Base-Base interactions energy: -655.789 where: short stacking energy: -265.581 Base-Backbone interact. energy: -1.114 local terms energy: -295.506883 where: bonds (distance) C4'-P energy: -61.970 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -66.226 flat angles P-C4'-P energy: -43.549 tors. eta vs tors. theta energy: -72.853 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1004.463173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.463173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.063173 (E_RNA) where: Base-Base interactions energy: -597.957 where: short stacking energy: -242.335 Base-Backbone interact. energy: 4.880 local terms energy: -270.985767 where: bonds (distance) C4'-P energy: -50.052 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -71.842 flat angles P-C4'-P energy: -42.904 tors. eta vs tors. theta energy: -61.368 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -969.351678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.351678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.151678 (E_RNA) where: Base-Base interactions energy: -534.265 where: short stacking energy: -210.593 Base-Backbone interact. energy: -1.210 local terms energy: -255.676160 where: bonds (distance) C4'-P energy: -50.160 bonds (distance) P-C4' energy: -55.705 flat angles C4'-P-C4' energy: -58.853 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -61.482 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -990.031299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.031299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.231299 (E_RNA) where: Base-Base interactions energy: -552.994 where: short stacking energy: -215.336 Base-Backbone interact. energy: -1.459 local terms energy: -262.777483 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -61.294 flat angles C4'-P-C4' energy: -65.787 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -55.662 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1418.842176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.842176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.442176 (E_RNA) where: Base-Base interactions energy: -865.710 where: short stacking energy: -350.518 Base-Backbone interact. energy: -2.821 local terms energy: -373.911308 where: bonds (distance) C4'-P energy: -68.334 bonds (distance) P-C4' energy: -70.133 flat angles C4'-P-C4' energy: -81.507 flat angles P-C4'-P energy: -49.783 tors. eta vs tors. theta energy: -104.153 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1396.073974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.073974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.873974 (E_RNA) where: Base-Base interactions energy: -854.469 where: short stacking energy: -336.828 Base-Backbone interact. energy: -3.938 local terms energy: -359.466667 where: bonds (distance) C4'-P energy: -73.048 bonds (distance) P-C4' energy: -62.322 flat angles C4'-P-C4' energy: -75.610 flat angles P-C4'-P energy: -52.834 tors. eta vs tors. theta energy: -95.653 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1324.738057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.738057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.338057 (E_RNA) where: Base-Base interactions energy: -836.778 where: short stacking energy: -301.856 Base-Backbone interact. energy: -2.170 local terms energy: -318.389598 where: bonds (distance) C4'-P energy: -67.970 bonds (distance) P-C4' energy: -69.217 flat angles C4'-P-C4' energy: -58.001 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -82.412 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1298.215297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.215297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.215297 (E_RNA) where: Base-Base interactions energy: -805.500 where: short stacking energy: -322.786 Base-Backbone interact. energy: 0.361 local terms energy: -313.075974 where: bonds (distance) C4'-P energy: -58.909 bonds (distance) P-C4' energy: -60.642 flat angles C4'-P-C4' energy: -72.619 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -89.219 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1177.890127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.890127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.290127 (E_RNA) where: Base-Base interactions energy: -683.610 where: short stacking energy: -275.278 Base-Backbone interact. energy: 0.671 local terms energy: -320.350709 where: bonds (distance) C4'-P energy: -58.731 bonds (distance) P-C4' energy: -72.425 flat angles C4'-P-C4' energy: -63.342 flat angles P-C4'-P energy: -46.806 tors. eta vs tors. theta energy: -79.046 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1124.753469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.753469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.753469 (E_RNA) where: Base-Base interactions energy: -643.030 where: short stacking energy: -253.022 Base-Backbone interact. energy: 0.967 local terms energy: -302.690914 where: bonds (distance) C4'-P energy: -56.757 bonds (distance) P-C4' energy: -67.558 flat angles C4'-P-C4' energy: -59.884 flat angles P-C4'-P energy: -48.326 tors. eta vs tors. theta energy: -70.166 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1116.135199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.135199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.735199 (E_RNA) where: Base-Base interactions energy: -638.830 where: short stacking energy: -265.993 Base-Backbone interact. energy: -0.480 local terms energy: -300.424931 where: bonds (distance) C4'-P energy: -55.641 bonds (distance) P-C4' energy: -67.985 flat angles C4'-P-C4' energy: -66.550 flat angles P-C4'-P energy: -43.628 tors. eta vs tors. theta energy: -66.620 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1010.737098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.737098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.937098 (E_RNA) where: Base-Base interactions energy: -563.579 where: short stacking energy: -235.537 Base-Backbone interact. energy: -1.033 local terms energy: -273.324574 where: bonds (distance) C4'-P energy: -55.663 bonds (distance) P-C4' energy: -55.049 flat angles C4'-P-C4' energy: -61.754 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -65.145 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -999.295851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.295851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.095851 (E_RNA) where: Base-Base interactions energy: -584.262 where: short stacking energy: -232.584 Base-Backbone interact. energy: -1.676 local terms energy: -262.158704 where: bonds (distance) C4'-P energy: -59.362 bonds (distance) P-C4' energy: -62.031 flat angles C4'-P-C4' energy: -64.987 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -987.216758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.216758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.216758 (E_RNA) where: Base-Base interactions energy: -555.784 where: short stacking energy: -226.612 Base-Backbone interact. energy: -0.974 local terms energy: -259.458242 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -60.911 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -65.933 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1417.841084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.841084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.841084 (E_RNA) where: Base-Base interactions energy: -872.928 where: short stacking energy: -348.070 Base-Backbone interact. energy: -1.325 local terms energy: -363.588424 where: bonds (distance) C4'-P energy: -64.223 bonds (distance) P-C4' energy: -63.335 flat angles C4'-P-C4' energy: -70.687 flat angles P-C4'-P energy: -55.581 tors. eta vs tors. theta energy: -109.762 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1396.175094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.175094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.775094 (E_RNA) where: Base-Base interactions energy: -859.826 where: short stacking energy: -354.297 Base-Backbone interact. energy: -1.735 local terms energy: -358.214004 where: bonds (distance) C4'-P energy: -66.260 bonds (distance) P-C4' energy: -69.032 flat angles C4'-P-C4' energy: -76.884 flat angles P-C4'-P energy: -47.299 tors. eta vs tors. theta energy: -98.739 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1332.336105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.336105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.136105 (E_RNA) where: Base-Base interactions energy: -817.469 where: short stacking energy: -325.390 Base-Backbone interact. energy: -2.418 local terms energy: -334.249163 where: bonds (distance) C4'-P energy: -60.396 bonds (distance) P-C4' energy: -56.009 flat angles C4'-P-C4' energy: -76.709 flat angles P-C4'-P energy: -46.557 tors. eta vs tors. theta energy: -94.578 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1311.099159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.099159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.099159 (E_RNA) where: Base-Base interactions energy: -817.914 where: short stacking energy: -315.485 Base-Backbone interact. energy: -1.378 local terms energy: -320.806759 where: bonds (distance) C4'-P energy: -63.464 bonds (distance) P-C4' energy: -61.234 flat angles C4'-P-C4' energy: -78.205 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -81.693 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1176.727639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.727639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.527639 (E_RNA) where: Base-Base interactions energy: -672.125 where: short stacking energy: -279.395 Base-Backbone interact. energy: -2.406 local terms energy: -323.995910 where: bonds (distance) C4'-P energy: -56.372 bonds (distance) P-C4' energy: -65.860 flat angles C4'-P-C4' energy: -71.184 flat angles P-C4'-P energy: -48.278 tors. eta vs tors. theta energy: -82.303 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1182.290032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.290032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.890032 (E_RNA) where: Base-Base interactions energy: -700.740 where: short stacking energy: -274.157 Base-Backbone interact. energy: -1.938 local terms energy: -303.212822 where: bonds (distance) C4'-P energy: -66.311 bonds (distance) P-C4' energy: -56.411 flat angles C4'-P-C4' energy: -69.673 flat angles P-C4'-P energy: -41.403 tors. eta vs tors. theta energy: -69.415 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1068.407129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.407129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.207129 (E_RNA) where: Base-Base interactions energy: -623.263 where: short stacking energy: -249.705 Base-Backbone interact. energy: 0.226 local terms energy: -267.169851 where: bonds (distance) C4'-P energy: -57.214 bonds (distance) P-C4' energy: -60.992 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -65.023 Dist. restrs. and SS energy: -178.200 (S_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: 468 Temperature: 1.250000 Total energy: -1090.961655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.961655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.561655 (E_RNA) where: Base-Base interactions energy: -653.767 where: short stacking energy: -260.337 Base-Backbone interact. energy: 5.035 local terms energy: -265.830422 where: bonds (distance) C4'-P energy: -54.870 bonds (distance) P-C4' energy: -60.321 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -60.585 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1024.616098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.616098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.616098 (E_RNA) where: Base-Base interactions energy: -555.254 where: short stacking energy: -230.424 Base-Backbone interact. energy: 0.347 local terms energy: -298.709160 where: bonds (distance) C4'-P energy: -55.583 bonds (distance) P-C4' energy: -65.997 flat angles C4'-P-C4' energy: -64.175 flat angles P-C4'-P energy: -53.816 tors. eta vs tors. theta energy: -59.139 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -954.940787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.940787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.540787 (E_RNA) where: Base-Base interactions energy: -544.693 where: short stacking energy: -209.905 Base-Backbone interact. energy: 0.893 local terms energy: -270.740165 where: bonds (distance) C4'-P energy: -58.775 bonds (distance) P-C4' energy: -59.937 flat angles C4'-P-C4' energy: -58.417 flat angles P-C4'-P energy: -40.907 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1418.232151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.232151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.032151 (E_RNA) where: Base-Base interactions energy: -872.603 where: short stacking energy: -347.799 Base-Backbone interact. energy: -0.898 local terms energy: -366.530891 where: bonds (distance) C4'-P energy: -61.439 bonds (distance) P-C4' energy: -77.191 flat angles C4'-P-C4' energy: -71.782 flat angles P-C4'-P energy: -51.782 tors. eta vs tors. theta energy: -104.337 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1392.732344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.732344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.132344 (E_RNA) where: Base-Base interactions energy: -867.605 where: short stacking energy: -341.769 Base-Backbone interact. energy: -0.240 local terms energy: -350.287633 where: bonds (distance) C4'-P energy: -67.059 bonds (distance) P-C4' energy: -59.988 flat angles C4'-P-C4' energy: -74.060 flat angles P-C4'-P energy: -53.125 tors. eta vs tors. theta energy: -96.056 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1304.745959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.745959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.545959 (E_RNA) where: Base-Base interactions energy: -786.116 where: short stacking energy: -318.559 Base-Backbone interact. energy: 0.538 local terms energy: -340.968206 where: bonds (distance) C4'-P energy: -62.463 bonds (distance) P-C4' energy: -69.475 flat angles C4'-P-C4' energy: -74.033 flat angles P-C4'-P energy: -53.970 tors. eta vs tors. theta energy: -81.027 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1287.236954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.236954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.036954 (E_RNA) where: Base-Base interactions energy: -793.713 where: short stacking energy: -303.741 Base-Backbone interact. energy: -1.636 local terms energy: -322.687636 where: bonds (distance) C4'-P energy: -73.432 bonds (distance) P-C4' energy: -56.270 flat angles C4'-P-C4' energy: -62.820 flat angles P-C4'-P energy: -50.162 tors. eta vs tors. theta energy: -80.004 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1171.450241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.450241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.450241 (E_RNA) where: Base-Base interactions energy: -688.340 where: short stacking energy: -287.704 Base-Backbone interact. energy: 0.077 local terms energy: -312.187659 where: bonds (distance) C4'-P energy: -66.576 bonds (distance) P-C4' energy: -64.102 flat angles C4'-P-C4' energy: -75.539 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -73.822 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1169.955802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.955802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.955802 (E_RNA) where: Base-Base interactions energy: -695.458 where: short stacking energy: -277.931 Base-Backbone interact. energy: -1.280 local terms energy: -302.217395 where: bonds (distance) C4'-P energy: -57.691 bonds (distance) P-C4' energy: -64.888 flat angles C4'-P-C4' energy: -59.192 flat angles P-C4'-P energy: -49.447 tors. eta vs tors. theta energy: -70.998 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1093.875763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.875763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.075763 (E_RNA) where: Base-Base interactions energy: -628.930 where: short stacking energy: -262.296 Base-Backbone interact. energy: 3.448 local terms energy: -295.593437 where: bonds (distance) C4'-P energy: -56.949 bonds (distance) P-C4' energy: -70.989 flat angles C4'-P-C4' energy: -58.757 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -71.970 Dist. restrs. and SS energy: -172.800 (S_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: 469 Temperature: 1.250000 Total energy: -1084.393789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.393789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.793789 (E_RNA) where: Base-Base interactions energy: -629.354 where: short stacking energy: -245.368 Base-Backbone interact. energy: -0.342 local terms energy: -280.098130 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -60.965 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -78.207 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1020.724527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.724527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.124527 (E_RNA) where: Base-Base interactions energy: -575.671 where: short stacking energy: -236.048 Base-Backbone interact. energy: -1.616 local terms energy: -277.837746 where: bonds (distance) C4'-P energy: -58.551 bonds (distance) P-C4' energy: -60.078 flat angles C4'-P-C4' energy: -57.762 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -64.472 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -964.992858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.992858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.392858 (E_RNA) where: Base-Base interactions energy: -549.137 where: short stacking energy: -223.794 Base-Backbone interact. energy: -0.637 local terms energy: -267.618938 where: bonds (distance) C4'-P energy: -58.668 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -60.304 flat angles P-C4'-P energy: -47.999 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1423.795323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.795323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.795323 (E_RNA) where: Base-Base interactions energy: -878.455 where: short stacking energy: -343.811 Base-Backbone interact. energy: -2.889 local terms energy: -362.451377 where: bonds (distance) C4'-P energy: -71.140 bonds (distance) P-C4' energy: -69.761 flat angles C4'-P-C4' energy: -72.870 flat angles P-C4'-P energy: -50.866 tors. eta vs tors. theta energy: -97.814 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1405.543431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.543431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.343431 (E_RNA) where: Base-Base interactions energy: -862.462 where: short stacking energy: -339.928 Base-Backbone interact. energy: 0.461 local terms energy: -365.343188 where: bonds (distance) C4'-P energy: -67.979 bonds (distance) P-C4' energy: -66.175 flat angles C4'-P-C4' energy: -70.558 flat angles P-C4'-P energy: -50.779 tors. eta vs tors. theta energy: -109.852 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1348.461542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.461542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.261542 (E_RNA) where: Base-Base interactions energy: -843.141 where: short stacking energy: -320.381 Base-Backbone interact. energy: 1.799 local terms energy: -337.919870 where: bonds (distance) C4'-P energy: -60.545 bonds (distance) P-C4' energy: -71.675 flat angles C4'-P-C4' energy: -74.676 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -91.499 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1323.616222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.616222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.416222 (E_RNA) where: Base-Base interactions energy: -807.071 where: short stacking energy: -349.618 Base-Backbone interact. energy: 0.753 local terms energy: -339.097886 where: bonds (distance) C4'-P energy: -59.143 bonds (distance) P-C4' energy: -55.577 flat angles C4'-P-C4' energy: -77.509 flat angles P-C4'-P energy: -51.270 tors. eta vs tors. theta energy: -95.599 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1163.597756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.597756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.397756 (E_RNA) where: Base-Base interactions energy: -688.999 where: short stacking energy: -279.219 Base-Backbone interact. energy: -1.865 local terms energy: -294.533862 where: bonds (distance) C4'-P energy: -58.507 bonds (distance) P-C4' energy: -59.108 flat angles C4'-P-C4' energy: -74.655 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -63.445 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1145.094467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.094467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.294467 (E_RNA) where: Base-Base interactions energy: -682.096 where: short stacking energy: -280.947 Base-Backbone interact. energy: -0.987 local terms energy: -289.210831 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -68.166 flat angles C4'-P-C4' energy: -58.327 flat angles P-C4'-P energy: -42.027 tors. eta vs tors. theta energy: -71.974 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1101.218496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.218496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.418496 (E_RNA) where: Base-Base interactions energy: -605.200 where: short stacking energy: -268.878 Base-Backbone interact. energy: 0.355 local terms energy: -323.573490 where: bonds (distance) C4'-P energy: -58.904 bonds (distance) P-C4' energy: -56.472 flat angles C4'-P-C4' energy: -72.746 flat angles P-C4'-P energy: -46.245 tors. eta vs tors. theta energy: -89.206 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1040.701273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.701273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.501273 (E_RNA) where: Base-Base interactions energy: -592.632 where: short stacking energy: -237.183 Base-Backbone interact. energy: 0.265 local terms energy: -270.134632 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -65.954 flat angles C4'-P-C4' energy: -66.539 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -60.263 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1004.017816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.017816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.017816 (E_RNA) where: Base-Base interactions energy: -568.938 where: short stacking energy: -237.024 Base-Backbone interact. energy: 0.519 local terms energy: -264.598885 where: bonds (distance) C4'-P energy: -61.732 bonds (distance) P-C4' energy: -59.503 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -64.389 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -970.606875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.606875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.406875 (E_RNA) where: Base-Base interactions energy: -574.511 where: short stacking energy: -226.574 Base-Backbone interact. energy: 0.013 local terms energy: -253.909204 where: bonds (distance) C4'-P energy: -52.733 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -58.797 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1417.057976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.057976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.657976 (E_RNA) where: Base-Base interactions energy: -869.389 where: short stacking energy: -346.221 Base-Backbone interact. energy: -1.979 local terms energy: -369.290532 where: bonds (distance) C4'-P energy: -66.367 bonds (distance) P-C4' energy: -70.630 flat angles C4'-P-C4' energy: -81.605 flat angles P-C4'-P energy: -51.397 tors. eta vs tors. theta energy: -99.291 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1401.052277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.052277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.852277 (E_RNA) where: Base-Base interactions energy: -858.625 where: short stacking energy: -344.521 Base-Backbone interact. energy: 0.727 local terms energy: -364.954768 where: bonds (distance) C4'-P energy: -60.428 bonds (distance) P-C4' energy: -69.178 flat angles C4'-P-C4' energy: -76.654 flat angles P-C4'-P energy: -48.968 tors. eta vs tors. theta energy: -109.727 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1346.426383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.426383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.226383 (E_RNA) where: Base-Base interactions energy: -826.803 where: short stacking energy: -306.018 Base-Backbone interact. energy: -2.291 local terms energy: -348.132394 where: bonds (distance) C4'-P energy: -66.265 bonds (distance) P-C4' energy: -67.207 flat angles C4'-P-C4' energy: -70.958 flat angles P-C4'-P energy: -55.458 tors. eta vs tors. theta energy: -88.244 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1289.606309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.606309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.606309 (E_RNA) where: Base-Base interactions energy: -775.479 where: short stacking energy: -326.827 Base-Backbone interact. energy: 1.725 local terms energy: -335.851919 where: bonds (distance) C4'-P energy: -64.972 bonds (distance) P-C4' energy: -65.482 flat angles C4'-P-C4' energy: -66.576 flat angles P-C4'-P energy: -49.152 tors. eta vs tors. theta energy: -89.670 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1181.648162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.648162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.448162 (E_RNA) where: Base-Base interactions energy: -692.984 where: short stacking energy: -281.799 Base-Backbone interact. energy: -2.032 local terms energy: -308.432904 where: bonds (distance) C4'-P energy: -68.509 bonds (distance) P-C4' energy: -63.377 flat angles C4'-P-C4' energy: -67.992 flat angles P-C4'-P energy: -41.467 tors. eta vs tors. theta energy: -67.088 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1114.200010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.200010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.400010 (E_RNA) where: Base-Base interactions energy: -633.409 where: short stacking energy: -272.945 Base-Backbone interact. energy: -2.329 local terms energy: -305.661961 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -69.036 flat angles C4'-P-C4' energy: -67.622 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -78.144 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1141.862567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.862567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.662567 (E_RNA) where: Base-Base interactions energy: -649.137 where: short stacking energy: -254.097 Base-Backbone interact. energy: -0.319 local terms energy: -314.207252 where: bonds (distance) C4'-P energy: -72.384 bonds (distance) P-C4' energy: -53.635 flat angles C4'-P-C4' energy: -66.806 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -83.043 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1050.227728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.227728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.227728 (E_RNA) where: Base-Base interactions energy: -587.949 where: short stacking energy: -228.337 Base-Backbone interact. energy: -1.678 local terms energy: -289.600964 where: bonds (distance) C4'-P energy: -49.714 bonds (distance) P-C4' energy: -65.840 flat angles C4'-P-C4' energy: -60.413 flat angles P-C4'-P energy: -53.250 tors. eta vs tors. theta energy: -60.384 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1022.627686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.627686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.027686 (E_RNA) where: Base-Base interactions energy: -559.099 where: short stacking energy: -226.154 Base-Backbone interact. energy: 0.034 local terms energy: -288.962369 where: bonds (distance) C4'-P energy: -56.265 bonds (distance) P-C4' energy: -66.378 flat angles C4'-P-C4' energy: -68.105 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -61.018 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -951.260453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.260453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.660453 (E_RNA) where: Base-Base interactions energy: -530.039 where: short stacking energy: -218.134 Base-Backbone interact. energy: 0.036 local terms energy: -282.657521 where: bonds (distance) C4'-P energy: -61.579 bonds (distance) P-C4' energy: -61.522 flat angles C4'-P-C4' energy: -57.135 flat angles P-C4'-P energy: -43.694 tors. eta vs tors. theta energy: -58.727 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1414.325212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.325212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.125212 (E_RNA) where: Base-Base interactions energy: -878.267 where: short stacking energy: -350.868 Base-Backbone interact. energy: -3.640 local terms energy: -354.217335 where: bonds (distance) C4'-P energy: -64.295 bonds (distance) P-C4' energy: -64.082 flat angles C4'-P-C4' energy: -72.062 flat angles P-C4'-P energy: -60.197 tors. eta vs tors. theta energy: -93.581 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1379.214403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.214403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.214403 (E_RNA) where: Base-Base interactions energy: -845.060 where: short stacking energy: -340.803 Base-Backbone interact. energy: -0.158 local terms energy: -353.995581 where: bonds (distance) C4'-P energy: -55.197 bonds (distance) P-C4' energy: -72.219 flat angles C4'-P-C4' energy: -77.197 flat angles P-C4'-P energy: -47.791 tors. eta vs tors. theta energy: -101.591 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1367.917424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.917424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.317424 (E_RNA) where: Base-Base interactions energy: -858.697 where: short stacking energy: -314.383 Base-Backbone interact. energy: -0.232 local terms energy: -334.387644 where: bonds (distance) C4'-P energy: -63.672 bonds (distance) P-C4' energy: -65.544 flat angles C4'-P-C4' energy: -72.581 flat angles P-C4'-P energy: -43.019 tors. eta vs tors. theta energy: -89.572 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1291.753441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.753441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.553441 (E_RNA) where: Base-Base interactions energy: -782.432 where: short stacking energy: -324.741 Base-Backbone interact. energy: 2.082 local terms energy: -333.202674 where: bonds (distance) C4'-P energy: -64.944 bonds (distance) P-C4' energy: -64.822 flat angles C4'-P-C4' energy: -74.975 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -85.861 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1187.983572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.983572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.583572 (E_RNA) where: Base-Base interactions energy: -705.378 where: short stacking energy: -271.298 Base-Backbone interact. energy: -0.700 local terms energy: -305.505622 where: bonds (distance) C4'-P energy: -57.766 bonds (distance) P-C4' energy: -69.343 flat angles C4'-P-C4' energy: -70.528 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -71.289 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1113.578349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.578349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.978349 (E_RNA) where: Base-Base interactions energy: -623.511 where: short stacking energy: -255.936 Base-Backbone interact. energy: -2.512 local terms energy: -312.955457 where: bonds (distance) C4'-P energy: -62.604 bonds (distance) P-C4' energy: -66.147 flat angles C4'-P-C4' energy: -67.334 flat angles P-C4'-P energy: -46.692 tors. eta vs tors. theta energy: -70.178 Dist. restrs. and SS energy: -174.600 (S_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: 472 Temperature: 1.200000 Total energy: -1114.208146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.208146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.008146 (E_RNA) where: Base-Base interactions energy: -654.886 where: short stacking energy: -271.599 Base-Backbone interact. energy: 0.697 local terms energy: -290.819323 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -57.082 flat angles C4'-P-C4' energy: -64.700 flat angles P-C4'-P energy: -45.672 tors. eta vs tors. theta energy: -73.362 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1032.220188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.220188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.020188 (E_RNA) where: Base-Base interactions energy: -594.372 where: short stacking energy: -246.543 Base-Backbone interact. energy: -1.368 local terms energy: -267.280092 where: bonds (distance) C4'-P energy: -65.581 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -60.316 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1039.016212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.016212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.616212 (E_RNA) where: Base-Base interactions energy: -597.371 where: short stacking energy: -219.735 Base-Backbone interact. energy: -1.532 local terms energy: -263.712916 where: bonds (distance) C4'-P energy: -57.249 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -63.051 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -60.749 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -974.944178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.944178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.144178 (E_RNA) where: Base-Base interactions energy: -568.560 where: short stacking energy: -218.932 Base-Backbone interact. energy: -0.480 local terms energy: -260.103854 where: bonds (distance) C4'-P energy: -52.964 bonds (distance) P-C4' energy: -54.611 flat angles C4'-P-C4' energy: -59.449 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -55.023 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1411.889898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.889898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.489898 (E_RNA) where: Base-Base interactions energy: -877.731 where: short stacking energy: -341.548 Base-Backbone interact. energy: 0.446 local terms energy: -358.204880 where: bonds (distance) C4'-P energy: -66.619 bonds (distance) P-C4' energy: -64.963 flat angles C4'-P-C4' energy: -77.531 flat angles P-C4'-P energy: -52.247 tors. eta vs tors. theta energy: -96.846 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1407.652791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.652791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.652791 (E_RNA) where: Base-Base interactions energy: -863.497 where: short stacking energy: -338.337 Base-Backbone interact. energy: -1.443 local terms energy: -362.712617 where: bonds (distance) C4'-P energy: -59.443 bonds (distance) P-C4' energy: -77.760 flat angles C4'-P-C4' energy: -77.408 flat angles P-C4'-P energy: -47.652 tors. eta vs tors. theta energy: -100.450 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1344.264904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.264904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.264904 (E_RNA) where: Base-Base interactions energy: -842.812 where: short stacking energy: -317.419 Base-Backbone interact. energy: 0.294 local terms energy: -330.747150 where: bonds (distance) C4'-P energy: -65.566 bonds (distance) P-C4' energy: -66.811 flat angles C4'-P-C4' energy: -64.234 flat angles P-C4'-P energy: -47.767 tors. eta vs tors. theta energy: -86.370 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1265.991139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.991139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.591139 (E_RNA) where: Base-Base interactions energy: -771.294 where: short stacking energy: -311.272 Base-Backbone interact. energy: -0.067 local terms energy: -318.230578 where: bonds (distance) C4'-P energy: -70.973 bonds (distance) P-C4' energy: -60.056 flat angles C4'-P-C4' energy: -56.019 flat angles P-C4'-P energy: -48.748 tors. eta vs tors. theta energy: -82.435 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1177.221046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.221046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.021046 (E_RNA) where: Base-Base interactions energy: -671.664 where: short stacking energy: -289.469 Base-Backbone interact. energy: -1.936 local terms energy: -325.420804 where: bonds (distance) C4'-P energy: -57.109 bonds (distance) P-C4' energy: -74.047 flat angles C4'-P-C4' energy: -74.996 flat angles P-C4'-P energy: -43.072 tors. eta vs tors. theta energy: -76.197 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1141.912486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.912486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.912486 (E_RNA) where: Base-Base interactions energy: -657.093 where: short stacking energy: -274.460 Base-Backbone interact. energy: 0.400 local terms energy: -305.219245 where: bonds (distance) C4'-P energy: -57.132 bonds (distance) P-C4' energy: -65.454 flat angles C4'-P-C4' energy: -59.236 flat angles P-C4'-P energy: -44.653 tors. eta vs tors. theta energy: -78.744 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1115.239009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.239009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.239009 (E_RNA) where: Base-Base interactions energy: -643.790 where: short stacking energy: -282.519 Base-Backbone interact. energy: -0.552 local terms energy: -299.897514 where: bonds (distance) C4'-P energy: -67.171 bonds (distance) P-C4' energy: -60.558 flat angles C4'-P-C4' energy: -58.428 flat angles P-C4'-P energy: -45.021 tors. eta vs tors. theta energy: -68.719 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1064.121997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.121997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.321997 (E_RNA) where: Base-Base interactions energy: -603.360 where: short stacking energy: -232.956 Base-Backbone interact. energy: -2.741 local terms energy: -285.220329 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -64.643 flat angles C4'-P-C4' energy: -66.054 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -66.937 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1017.824182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.824182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.624182 (E_RNA) where: Base-Base interactions energy: -551.478 where: short stacking energy: -230.984 Base-Backbone interact. energy: -0.371 local terms energy: -296.774740 where: bonds (distance) C4'-P energy: -55.736 bonds (distance) P-C4' energy: -63.441 flat angles C4'-P-C4' energy: -74.057 flat angles P-C4'-P energy: -50.374 tors. eta vs tors. theta energy: -53.166 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -971.488496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.488496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.888496 (E_RNA) where: Base-Base interactions energy: -537.885 where: short stacking energy: -209.626 Base-Backbone interact. energy: -0.812 local terms energy: -285.191585 where: bonds (distance) C4'-P energy: -60.433 bonds (distance) P-C4' energy: -60.341 flat angles C4'-P-C4' energy: -58.601 flat angles P-C4'-P energy: -49.735 tors. eta vs tors. theta energy: -56.081 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1412.812627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.812627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.812627 (E_RNA) where: Base-Base interactions energy: -868.936 where: short stacking energy: -348.528 Base-Backbone interact. energy: -3.057 local terms energy: -360.819447 where: bonds (distance) C4'-P energy: -68.679 bonds (distance) P-C4' energy: -71.711 flat angles C4'-P-C4' energy: -70.882 flat angles P-C4'-P energy: -52.153 tors. eta vs tors. theta energy: -97.394 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1374.482447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.482447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.282447 (E_RNA) where: Base-Base interactions energy: -814.665 where: short stacking energy: -319.490 Base-Backbone interact. energy: -1.904 local terms energy: -379.713245 where: bonds (distance) C4'-P energy: -69.947 bonds (distance) P-C4' energy: -69.451 flat angles C4'-P-C4' energy: -83.735 flat angles P-C4'-P energy: -55.394 tors. eta vs tors. theta energy: -101.186 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1302.353868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.353868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.553868 (E_RNA) where: Base-Base interactions energy: -794.586 where: short stacking energy: -307.438 Base-Backbone interact. energy: -2.103 local terms energy: -332.864863 where: bonds (distance) C4'-P energy: -68.064 bonds (distance) P-C4' energy: -62.843 flat angles C4'-P-C4' energy: -68.876 flat angles P-C4'-P energy: -43.418 tors. eta vs tors. theta energy: -89.665 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1324.231848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.231848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.231848 (E_RNA) where: Base-Base interactions energy: -827.619 where: short stacking energy: -299.330 Base-Backbone interact. energy: -2.354 local terms energy: -323.259367 where: bonds (distance) C4'-P energy: -56.864 bonds (distance) P-C4' energy: -68.113 flat angles C4'-P-C4' energy: -64.783 flat angles P-C4'-P energy: -51.788 tors. eta vs tors. theta energy: -81.712 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1180.657429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.657429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.057429 (E_RNA) where: Base-Base interactions energy: -678.828 where: short stacking energy: -289.525 Base-Backbone interact. energy: -4.732 local terms energy: -322.497056 where: bonds (distance) C4'-P energy: -62.378 bonds (distance) P-C4' energy: -65.152 flat angles C4'-P-C4' energy: -79.718 flat angles P-C4'-P energy: -38.778 tors. eta vs tors. theta energy: -76.472 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1182.910738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.910738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.310738 (E_RNA) where: Base-Base interactions energy: -705.312 where: short stacking energy: -294.426 Base-Backbone interact. energy: -2.073 local terms energy: -309.926557 where: bonds (distance) C4'-P energy: -54.885 bonds (distance) P-C4' energy: -60.383 flat angles C4'-P-C4' energy: -62.714 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -89.240 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1106.057956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.057956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.657956 (E_RNA) where: Base-Base interactions energy: -646.531 where: short stacking energy: -270.913 Base-Backbone interact. energy: -1.169 local terms energy: -281.957162 where: bonds (distance) C4'-P energy: -61.742 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -68.397 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -68.038 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1090.174704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.174704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.374704 (E_RNA) where: Base-Base interactions energy: -623.390 where: short stacking energy: -266.328 Base-Backbone interact. energy: -1.635 local terms energy: -292.349582 where: bonds (distance) C4'-P energy: -62.275 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -66.883 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -73.926 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1036.437011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.437011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.837011 (E_RNA) where: Base-Base interactions energy: -589.781 where: short stacking energy: -244.604 Base-Backbone interact. energy: -0.768 local terms energy: -271.287814 where: bonds (distance) C4'-P energy: -54.959 bonds (distance) P-C4' energy: -66.112 flat angles C4'-P-C4' energy: -58.813 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -61.924 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -970.010878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.010878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.410878 (E_RNA) where: Base-Base interactions energy: -562.279 where: short stacking energy: -214.440 Base-Backbone interact. energy: -1.192 local terms energy: -258.940240 where: bonds (distance) C4'-P energy: -61.565 bonds (distance) P-C4' energy: -52.697 flat angles C4'-P-C4' energy: -56.412 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1411.510358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.510358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.910358 (E_RNA) where: Base-Base interactions energy: -875.933 where: short stacking energy: -339.917 Base-Backbone interact. energy: -3.438 local terms energy: -357.539438 where: bonds (distance) C4'-P energy: -69.816 bonds (distance) P-C4' energy: -69.786 flat angles C4'-P-C4' energy: -74.153 flat angles P-C4'-P energy: -48.932 tors. eta vs tors. theta energy: -94.852 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1384.644819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.644819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.044819 (E_RNA) where: Base-Base interactions energy: -833.753 where: short stacking energy: -325.782 Base-Backbone interact. energy: -1.173 local terms energy: -375.118819 where: bonds (distance) C4'-P energy: -64.703 bonds (distance) P-C4' energy: -69.735 flat angles C4'-P-C4' energy: -84.212 flat angles P-C4'-P energy: -56.393 tors. eta vs tors. theta energy: -100.076 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1330.059833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.059833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.859833 (E_RNA) where: Base-Base interactions energy: -806.766 where: short stacking energy: -333.052 Base-Backbone interact. energy: -1.151 local terms energy: -343.942704 where: bonds (distance) C4'-P energy: -62.973 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -82.999 flat angles P-C4'-P energy: -46.608 tors. eta vs tors. theta energy: -93.239 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1305.059686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.059686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.259686 (E_RNA) where: Base-Base interactions energy: -815.142 where: short stacking energy: -313.744 Base-Backbone interact. energy: 2.541 local terms energy: -319.659110 where: bonds (distance) C4'-P energy: -58.903 bonds (distance) P-C4' energy: -61.775 flat angles C4'-P-C4' energy: -75.217 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -86.697 Dist. restrs. and SS energy: -172.800 (S_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: 475 Temperature: 1.100000 Total energy: -1168.933015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.933015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.533015 (E_RNA) where: Base-Base interactions energy: -697.382 where: short stacking energy: -279.280 Base-Backbone interact. energy: -0.858 local terms energy: -294.292529 where: bonds (distance) C4'-P energy: -58.601 bonds (distance) P-C4' energy: -55.591 flat angles C4'-P-C4' energy: -66.084 flat angles P-C4'-P energy: -41.828 tors. eta vs tors. theta energy: -72.189 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1155.513179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.513179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.113179 (E_RNA) where: Base-Base interactions energy: -669.577 where: short stacking energy: -278.184 Base-Backbone interact. energy: -0.693 local terms energy: -308.842869 where: bonds (distance) C4'-P energy: -49.708 bonds (distance) P-C4' energy: -68.105 flat angles C4'-P-C4' energy: -65.442 flat angles P-C4'-P energy: -44.944 tors. eta vs tors. theta energy: -80.643 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1098.661992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.661992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.461992 (E_RNA) where: Base-Base interactions energy: -639.516 where: short stacking energy: -242.257 Base-Backbone interact. energy: -0.478 local terms energy: -280.467961 where: bonds (distance) C4'-P energy: -61.247 bonds (distance) P-C4' energy: -65.939 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -58.755 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1086.397200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.397200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.797200 (E_RNA) where: Base-Base interactions energy: -612.106 where: short stacking energy: -237.879 Base-Backbone interact. energy: -1.027 local terms energy: -298.664220 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -68.240 flat angles C4'-P-C4' energy: -72.678 flat angles P-C4'-P energy: -50.631 tors. eta vs tors. theta energy: -62.081 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1002.888086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.888086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.888086 (E_RNA) where: Base-Base interactions energy: -553.310 where: short stacking energy: -222.606 Base-Backbone interact. energy: 1.778 local terms energy: -271.356478 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -62.359 flat angles C4'-P-C4' energy: -64.873 flat angles P-C4'-P energy: -48.054 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -971.003178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.003178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.403178 (E_RNA) where: Base-Base interactions energy: -555.708 where: short stacking energy: -219.254 Base-Backbone interact. energy: -0.434 local terms energy: -267.261761 where: bonds (distance) C4'-P energy: -56.528 bonds (distance) P-C4' energy: -65.810 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -59.441 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1399.316706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.316706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.716706 (E_RNA) where: Base-Base interactions energy: -854.267 where: short stacking energy: -338.247 Base-Backbone interact. energy: 2.158 local terms energy: -372.608594 where: bonds (distance) C4'-P energy: -72.096 bonds (distance) P-C4' energy: -65.974 flat angles C4'-P-C4' energy: -80.111 flat angles P-C4'-P energy: -53.272 tors. eta vs tors. theta energy: -101.156 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1407.056518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.056518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.856518 (E_RNA) where: Base-Base interactions energy: -850.556 where: short stacking energy: -345.531 Base-Backbone interact. energy: -1.682 local terms energy: -376.618743 where: bonds (distance) C4'-P energy: -68.883 bonds (distance) P-C4' energy: -77.935 flat angles C4'-P-C4' energy: -82.573 flat angles P-C4'-P energy: -51.931 tors. eta vs tors. theta energy: -95.298 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1354.234740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.234740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.834740 (E_RNA) where: Base-Base interactions energy: -827.848 where: short stacking energy: -336.198 Base-Backbone interact. energy: -0.705 local terms energy: -349.281566 where: bonds (distance) C4'-P energy: -70.339 bonds (distance) P-C4' energy: -57.098 flat angles C4'-P-C4' energy: -73.657 flat angles P-C4'-P energy: -56.095 tors. eta vs tors. theta energy: -92.093 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1305.346505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.346505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.346505 (E_RNA) where: Base-Base interactions energy: -791.069 where: short stacking energy: -313.128 Base-Backbone interact. energy: -1.538 local terms energy: -341.739769 where: bonds (distance) C4'-P energy: -60.633 bonds (distance) P-C4' energy: -75.399 flat angles C4'-P-C4' energy: -72.338 flat angles P-C4'-P energy: -45.926 tors. eta vs tors. theta energy: -87.442 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1221.570153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.570153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.770153 (E_RNA) where: Base-Base interactions energy: -732.781 where: short stacking energy: -295.325 Base-Backbone interact. energy: 5.947 local terms energy: -321.935706 where: bonds (distance) C4'-P energy: -66.213 bonds (distance) P-C4' energy: -60.659 flat angles C4'-P-C4' energy: -70.387 flat angles P-C4'-P energy: -52.522 tors. eta vs tors. theta energy: -72.154 Dist. restrs. and SS energy: -172.800 (S_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: 476 Temperature: 1.150000 Total energy: -1151.412414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.412414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.412414 (E_RNA) where: Base-Base interactions energy: -683.438 where: short stacking energy: -273.615 Base-Backbone interact. energy: -0.600 local terms energy: -287.373551 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -66.556 flat angles C4'-P-C4' energy: -63.575 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -71.455 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1083.191936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.191936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.991936 (E_RNA) where: Base-Base interactions energy: -638.157 where: short stacking energy: -251.301 Base-Backbone interact. energy: 0.492 local terms energy: -267.326723 where: bonds (distance) C4'-P energy: -57.156 bonds (distance) P-C4' energy: -70.610 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -55.658 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1081.957855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.957855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.357855 (E_RNA) where: Base-Base interactions energy: -632.518 where: short stacking energy: -245.650 Base-Backbone interact. energy: 3.437 local terms energy: -278.277237 where: bonds (distance) C4'-P energy: -56.142 bonds (distance) P-C4' energy: -56.901 flat angles C4'-P-C4' energy: -61.323 flat angles P-C4'-P energy: -45.880 tors. eta vs tors. theta energy: -58.032 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -988.016430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.016430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.816430 (E_RNA) where: Base-Base interactions energy: -566.028 where: short stacking energy: -235.464 Base-Backbone interact. energy: -0.782 local terms energy: -252.006275 where: bonds (distance) C4'-P energy: -53.976 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -62.860 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -980.808461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.808461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.208461 (E_RNA) where: Base-Base interactions energy: -572.515 where: short stacking energy: -229.841 Base-Backbone interact. energy: 7.335 local terms energy: -277.028328 where: bonds (distance) C4'-P energy: -61.431 bonds (distance) P-C4' energy: -57.688 flat angles C4'-P-C4' energy: -60.297 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -56.339 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1422.872829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.872829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.872829 (E_RNA) where: Base-Base interactions energy: -873.218 where: short stacking energy: -344.342 Base-Backbone interact. energy: -2.071 local terms energy: -367.583836 where: bonds (distance) C4'-P energy: -66.539 bonds (distance) P-C4' energy: -65.289 flat angles C4'-P-C4' energy: -84.815 flat angles P-C4'-P energy: -49.010 tors. eta vs tors. theta energy: -101.930 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1396.452472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.452472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.252472 (E_RNA) where: Base-Base interactions energy: -877.379 where: short stacking energy: -338.427 Base-Backbone interact. energy: -3.834 local terms energy: -337.039961 where: bonds (distance) C4'-P energy: -69.070 bonds (distance) P-C4' energy: -54.740 flat angles C4'-P-C4' energy: -79.105 flat angles P-C4'-P energy: -42.368 tors. eta vs tors. theta energy: -91.758 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1334.836583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.836583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.436583 (E_RNA) where: Base-Base interactions energy: -825.364 where: short stacking energy: -339.141 Base-Backbone interact. energy: -0.178 local terms energy: -332.895025 where: bonds (distance) C4'-P energy: -59.941 bonds (distance) P-C4' energy: -68.143 flat angles C4'-P-C4' energy: -73.693 flat angles P-C4'-P energy: -43.719 tors. eta vs tors. theta energy: -87.399 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1282.448439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.448439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.448439 (E_RNA) where: Base-Base interactions energy: -794.664 where: short stacking energy: -299.913 Base-Backbone interact. energy: 1.804 local terms energy: -318.588494 where: bonds (distance) C4'-P energy: -64.781 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -65.870 flat angles P-C4'-P energy: -48.517 tors. eta vs tors. theta energy: -84.541 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1195.994444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.994444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.594444 (E_RNA) where: Base-Base interactions energy: -706.400 where: short stacking energy: -274.332 Base-Backbone interact. energy: -0.089 local terms energy: -313.105655 where: bonds (distance) C4'-P energy: -58.697 bonds (distance) P-C4' energy: -64.234 flat angles C4'-P-C4' energy: -73.544 flat angles P-C4'-P energy: -46.826 tors. eta vs tors. theta energy: -69.805 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1158.146918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.146918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.146918 (E_RNA) where: Base-Base interactions energy: -693.293 where: short stacking energy: -271.163 Base-Backbone interact. energy: -1.772 local terms energy: -283.081204 where: bonds (distance) C4'-P energy: -57.912 bonds (distance) P-C4' energy: -70.809 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -59.850 Dist. restrs. and SS energy: -180.000 (S_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: 477 Temperature: 1.200000 Total energy: -1124.343656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.343656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.343656 (E_RNA) where: Base-Base interactions energy: -639.075 where: short stacking energy: -257.354 Base-Backbone interact. energy: -1.145 local terms energy: -313.123861 where: bonds (distance) C4'-P energy: -64.489 bonds (distance) P-C4' energy: -68.346 flat angles C4'-P-C4' energy: -63.503 flat angles P-C4'-P energy: -44.466 tors. eta vs tors. theta energy: -72.320 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1095.604850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.604850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.404850 (E_RNA) where: Base-Base interactions energy: -624.585 where: short stacking energy: -254.322 Base-Backbone interact. energy: 1.445 local terms energy: -294.265561 where: bonds (distance) C4'-P energy: -65.815 bonds (distance) P-C4' energy: -62.811 flat angles C4'-P-C4' energy: -65.777 flat angles P-C4'-P energy: -43.014 tors. eta vs tors. theta energy: -56.850 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -974.100807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.100807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.700807 (E_RNA) where: Base-Base interactions energy: -528.916 where: short stacking energy: -203.140 Base-Backbone interact. energy: 0.165 local terms energy: -268.949729 where: bonds (distance) C4'-P energy: -55.173 bonds (distance) P-C4' energy: -63.649 flat angles C4'-P-C4' energy: -59.996 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -969.332270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.332270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.532270 (E_RNA) where: Base-Base interactions energy: -560.984 where: short stacking energy: -226.444 Base-Backbone interact. energy: -1.467 local terms energy: -261.080607 where: bonds (distance) C4'-P energy: -58.255 bonds (distance) P-C4' energy: -59.152 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -60.772 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1414.055116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.055116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.855116 (E_RNA) where: Base-Base interactions energy: -873.499 where: short stacking energy: -337.205 Base-Backbone interact. energy: -0.673 local terms energy: -361.683039 where: bonds (distance) C4'-P energy: -65.843 bonds (distance) P-C4' energy: -73.504 flat angles C4'-P-C4' energy: -75.321 flat angles P-C4'-P energy: -48.208 tors. eta vs tors. theta energy: -98.808 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1396.243436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.243436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.643436 (E_RNA) where: Base-Base interactions energy: -859.907 where: short stacking energy: -336.064 Base-Backbone interact. energy: -1.011 local terms energy: -360.725485 where: bonds (distance) C4'-P energy: -69.506 bonds (distance) P-C4' energy: -70.991 flat angles C4'-P-C4' energy: -76.458 flat angles P-C4'-P energy: -46.671 tors. eta vs tors. theta energy: -97.100 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1310.065322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.065322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.665322 (E_RNA) where: Base-Base interactions energy: -822.441 where: short stacking energy: -305.726 Base-Backbone interact. energy: -0.707 local terms energy: -319.518059 where: bonds (distance) C4'-P energy: -58.517 bonds (distance) P-C4' energy: -65.452 flat angles C4'-P-C4' energy: -71.219 flat angles P-C4'-P energy: -49.041 tors. eta vs tors. theta energy: -75.290 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1296.704686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.704686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.504686 (E_RNA) where: Base-Base interactions energy: -791.203 where: short stacking energy: -310.256 Base-Backbone interact. energy: 0.569 local terms energy: -336.870876 where: bonds (distance) C4'-P energy: -65.896 bonds (distance) P-C4' energy: -59.980 flat angles C4'-P-C4' energy: -68.687 flat angles P-C4'-P energy: -55.088 tors. eta vs tors. theta energy: -87.220 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1197.887550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.887550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.087550 (E_RNA) where: Base-Base interactions energy: -704.756 where: short stacking energy: -285.015 Base-Backbone interact. energy: 1.153 local terms energy: -321.485237 where: bonds (distance) C4'-P energy: -60.801 bonds (distance) P-C4' energy: -63.832 flat angles C4'-P-C4' energy: -67.696 flat angles P-C4'-P energy: -46.100 tors. eta vs tors. theta energy: -83.057 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1145.155677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.155677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.755677 (E_RNA) where: Base-Base interactions energy: -677.628 where: short stacking energy: -268.861 Base-Backbone interact. energy: 0.479 local terms energy: -291.607037 where: bonds (distance) C4'-P energy: -65.399 bonds (distance) P-C4' energy: -59.820 flat angles C4'-P-C4' energy: -66.637 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -71.159 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1118.148372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.148372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.748372 (E_RNA) where: Base-Base interactions energy: -636.656 where: short stacking energy: -278.836 Base-Backbone interact. energy: -0.009 local terms energy: -305.082963 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -62.796 flat angles C4'-P-C4' energy: -73.580 flat angles P-C4'-P energy: -47.896 tors. eta vs tors. theta energy: -70.061 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1060.607185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.607185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.207185 (E_RNA) where: Base-Base interactions energy: -601.406 where: short stacking energy: -237.245 Base-Backbone interact. energy: -1.021 local terms energy: -281.779846 where: bonds (distance) C4'-P energy: -55.383 bonds (distance) P-C4' energy: -65.030 flat angles C4'-P-C4' energy: -64.213 flat angles P-C4'-P energy: -44.668 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1003.160315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.160315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.960315 (E_RNA) where: Base-Base interactions energy: -558.175 where: short stacking energy: -237.015 Base-Backbone interact. energy: -2.246 local terms energy: -264.539120 where: bonds (distance) C4'-P energy: -58.003 bonds (distance) P-C4' energy: -51.952 flat angles C4'-P-C4' energy: -61.297 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -56.657 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -948.039619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.039619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.239619 (E_RNA) where: Base-Base interactions energy: -564.619 where: short stacking energy: -223.046 Base-Backbone interact. energy: -0.695 local terms energy: -236.925018 where: bonds (distance) C4'-P energy: -51.906 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1427.878480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.878480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.878480 (E_RNA) where: Base-Base interactions energy: -870.596 where: short stacking energy: -348.287 Base-Backbone interact. energy: -4.175 local terms energy: -373.107171 where: bonds (distance) C4'-P energy: -68.594 bonds (distance) P-C4' energy: -74.230 flat angles C4'-P-C4' energy: -82.961 flat angles P-C4'-P energy: -45.826 tors. eta vs tors. theta energy: -101.497 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1373.781609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.781609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.581609 (E_RNA) where: Base-Base interactions energy: -846.470 where: short stacking energy: -323.834 Base-Backbone interact. energy: -1.336 local terms energy: -347.775934 where: bonds (distance) C4'-P energy: -66.952 bonds (distance) P-C4' energy: -67.744 flat angles C4'-P-C4' energy: -72.725 flat angles P-C4'-P energy: -48.644 tors. eta vs tors. theta energy: -91.710 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1313.425473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.425473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.425473 (E_RNA) where: Base-Base interactions energy: -807.485 where: short stacking energy: -316.384 Base-Backbone interact. energy: 0.450 local terms energy: -335.389793 where: bonds (distance) C4'-P energy: -63.082 bonds (distance) P-C4' energy: -68.769 flat angles C4'-P-C4' energy: -79.398 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -84.730 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1268.041388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.041388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.841388 (E_RNA) where: Base-Base interactions energy: -774.814 where: short stacking energy: -315.350 Base-Backbone interact. energy: -1.439 local terms energy: -313.588129 where: bonds (distance) C4'-P energy: -62.138 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -70.592 flat angles P-C4'-P energy: -44.395 tors. eta vs tors. theta energy: -83.699 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1221.302455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.302455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.102455 (E_RNA) where: Base-Base interactions energy: -735.743 where: short stacking energy: -302.223 Base-Backbone interact. energy: 0.794 local terms energy: -308.153120 where: bonds (distance) C4'-P energy: -64.670 bonds (distance) P-C4' energy: -59.196 flat angles C4'-P-C4' energy: -64.735 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -81.569 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1144.419553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.419553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.619553 (E_RNA) where: Base-Base interactions energy: -662.919 where: short stacking energy: -269.438 Base-Backbone interact. energy: -2.159 local terms energy: -306.541870 where: bonds (distance) C4'-P energy: -58.198 bonds (distance) P-C4' energy: -63.219 flat angles C4'-P-C4' energy: -68.552 flat angles P-C4'-P energy: -41.851 tors. eta vs tors. theta energy: -74.721 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1123.541218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.541218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.341218 (E_RNA) where: Base-Base interactions energy: -664.194 where: short stacking energy: -254.958 Base-Backbone interact. energy: -1.217 local terms energy: -279.930276 where: bonds (distance) C4'-P energy: -50.677 bonds (distance) P-C4' energy: -63.333 flat angles C4'-P-C4' energy: -61.453 flat angles P-C4'-P energy: -39.565 tors. eta vs tors. theta energy: -64.902 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1100.575077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.575077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.175077 (E_RNA) where: Base-Base interactions energy: -638.794 where: short stacking energy: -251.002 Base-Backbone interact. energy: 2.604 local terms energy: -287.985320 where: bonds (distance) C4'-P energy: -54.572 bonds (distance) P-C4' energy: -74.073 flat angles C4'-P-C4' energy: -62.164 flat angles P-C4'-P energy: -42.025 tors. eta vs tors. theta energy: -55.152 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -990.772624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.772624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.972624 (E_RNA) where: Base-Base interactions energy: -553.206 where: short stacking energy: -231.408 Base-Backbone interact. energy: -1.770 local terms energy: -262.997325 where: bonds (distance) C4'-P energy: -50.593 bonds (distance) P-C4' energy: -54.851 flat angles C4'-P-C4' energy: -61.741 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -56.508 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -970.714805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.714805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.914805 (E_RNA) where: Base-Base interactions energy: -567.142 where: short stacking energy: -209.116 Base-Backbone interact. energy: 0.488 local terms energy: -258.260986 where: bonds (distance) C4'-P energy: -65.574 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1416.012061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.012061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.012061 (E_RNA) where: Base-Base interactions energy: -869.001 where: short stacking energy: -355.987 Base-Backbone interact. energy: -1.801 local terms energy: -365.209739 where: bonds (distance) C4'-P energy: -70.889 bonds (distance) P-C4' energy: -70.470 flat angles C4'-P-C4' energy: -71.439 flat angles P-C4'-P energy: -48.296 tors. eta vs tors. theta energy: -104.116 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1381.460202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.460202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.460202 (E_RNA) where: Base-Base interactions energy: -843.626 where: short stacking energy: -335.617 Base-Backbone interact. energy: -0.309 local terms energy: -357.525211 where: bonds (distance) C4'-P energy: -67.673 bonds (distance) P-C4' energy: -61.377 flat angles C4'-P-C4' energy: -78.930 flat angles P-C4'-P energy: -54.323 tors. eta vs tors. theta energy: -95.223 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1300.684144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.684144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.684144 (E_RNA) where: Base-Base interactions energy: -781.795 where: short stacking energy: -322.245 Base-Backbone interact. energy: -0.239 local terms energy: -338.650105 where: bonds (distance) C4'-P energy: -69.056 bonds (distance) P-C4' energy: -68.177 flat angles C4'-P-C4' energy: -70.083 flat angles P-C4'-P energy: -46.081 tors. eta vs tors. theta energy: -85.252 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1296.489375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.489375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.689375 (E_RNA) where: Base-Base interactions energy: -792.572 where: short stacking energy: -301.571 Base-Backbone interact. energy: -1.741 local terms energy: -329.376600 where: bonds (distance) C4'-P energy: -66.065 bonds (distance) P-C4' energy: -74.410 flat angles C4'-P-C4' energy: -62.854 flat angles P-C4'-P energy: -44.529 tors. eta vs tors. theta energy: -81.520 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1201.316327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.316327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.516327 (E_RNA) where: Base-Base interactions energy: -700.693 where: short stacking energy: -279.350 Base-Backbone interact. energy: 0.830 local terms energy: -328.652955 where: bonds (distance) C4'-P energy: -64.230 bonds (distance) P-C4' energy: -69.013 flat angles C4'-P-C4' energy: -68.898 flat angles P-C4'-P energy: -49.754 tors. eta vs tors. theta energy: -76.758 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1153.219183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.219183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.019183 (E_RNA) where: Base-Base interactions energy: -669.485 where: short stacking energy: -267.482 Base-Backbone interact. energy: -0.377 local terms energy: -305.157286 where: bonds (distance) C4'-P energy: -58.148 bonds (distance) P-C4' energy: -59.742 flat angles C4'-P-C4' energy: -70.351 flat angles P-C4'-P energy: -42.672 tors. eta vs tors. theta energy: -74.244 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1134.750443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.750443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.950443 (E_RNA) where: Base-Base interactions energy: -660.547 where: short stacking energy: -261.042 Base-Backbone interact. energy: -0.646 local terms energy: -300.758268 where: bonds (distance) C4'-P energy: -57.532 bonds (distance) P-C4' energy: -58.102 flat angles C4'-P-C4' energy: -67.892 flat angles P-C4'-P energy: -50.650 tors. eta vs tors. theta energy: -66.582 Dist. restrs. and SS energy: -172.800 (S_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: 480 Temperature: 1.250000 Total energy: -1036.408475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.408475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.408475 (E_RNA) where: Base-Base interactions energy: -596.658 where: short stacking energy: -243.591 Base-Backbone interact. energy: -0.555 local terms energy: -268.195011 where: bonds (distance) C4'-P energy: -55.400 bonds (distance) P-C4' energy: -64.396 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -49.329 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -982.738364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.738364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.338364 (E_RNA) where: Base-Base interactions energy: -537.824 where: short stacking energy: -224.967 Base-Backbone interact. energy: 1.074 local terms energy: -278.588052 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -62.424 flat angles C4'-P-C4' energy: -64.049 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -64.757 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -959.287573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.287573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.487573 (E_RNA) where: Base-Base interactions energy: -562.126 where: short stacking energy: -218.645 Base-Backbone interact. energy: 2.031 local terms energy: -253.392640 where: bonds (distance) C4'-P energy: -52.671 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -61.043 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1392.502015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.502015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.302015 (E_RNA) where: Base-Base interactions energy: -853.624 where: short stacking energy: -344.020 Base-Backbone interact. energy: -2.922 local terms energy: -357.756145 where: bonds (distance) C4'-P energy: -71.001 bonds (distance) P-C4' energy: -62.261 flat angles C4'-P-C4' energy: -70.767 flat angles P-C4'-P energy: -54.732 tors. eta vs tors. theta energy: -98.996 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1330.814022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.814022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.614022 (E_RNA) where: Base-Base interactions energy: -807.668 where: short stacking energy: -332.245 Base-Backbone interact. energy: 1.149 local terms energy: -346.095125 where: bonds (distance) C4'-P energy: -68.956 bonds (distance) P-C4' energy: -65.453 flat angles C4'-P-C4' energy: -72.644 flat angles P-C4'-P energy: -48.109 tors. eta vs tors. theta energy: -90.933 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1370.645865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.645865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.445865 (E_RNA) where: Base-Base interactions energy: -849.412 where: short stacking energy: -348.186 Base-Backbone interact. energy: -0.250 local terms energy: -342.783361 where: bonds (distance) C4'-P energy: -55.811 bonds (distance) P-C4' energy: -67.426 flat angles C4'-P-C4' energy: -77.656 flat angles P-C4'-P energy: -46.089 tors. eta vs tors. theta energy: -95.801 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1316.827151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.827151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.227151 (E_RNA) where: Base-Base interactions energy: -814.595 where: short stacking energy: -311.028 Base-Backbone interact. energy: 0.728 local terms energy: -337.360032 where: bonds (distance) C4'-P energy: -66.378 bonds (distance) P-C4' energy: -68.783 flat angles C4'-P-C4' energy: -67.274 flat angles P-C4'-P energy: -54.392 tors. eta vs tors. theta energy: -80.532 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1222.048194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.048194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.448194 (E_RNA) where: Base-Base interactions energy: -725.514 where: short stacking energy: -300.284 Base-Backbone interact. energy: -1.643 local terms energy: -320.290911 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -68.995 flat angles C4'-P-C4' energy: -64.664 flat angles P-C4'-P energy: -52.111 tors. eta vs tors. theta energy: -83.978 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1173.066734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.066734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.466734 (E_RNA) where: Base-Base interactions energy: -694.146 where: short stacking energy: -279.406 Base-Backbone interact. energy: -0.393 local terms energy: -303.927411 where: bonds (distance) C4'-P energy: -62.676 bonds (distance) P-C4' energy: -64.496 flat angles C4'-P-C4' energy: -71.582 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -68.043 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1142.722559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.722559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.322559 (E_RNA) where: Base-Base interactions energy: -690.632 where: short stacking energy: -285.080 Base-Backbone interact. energy: -4.468 local terms energy: -280.223113 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -54.236 flat angles C4'-P-C4' energy: -60.085 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -78.439 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1082.176902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.176902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.576902 (E_RNA) where: Base-Base interactions energy: -620.520 where: short stacking energy: -238.284 Base-Backbone interact. energy: -2.984 local terms energy: -284.073434 where: bonds (distance) C4'-P energy: -60.327 bonds (distance) P-C4' energy: -60.962 flat angles C4'-P-C4' energy: -72.558 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -60.455 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -996.697568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.697568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.297568 (E_RNA) where: Base-Base interactions energy: -571.518 where: short stacking energy: -233.171 Base-Backbone interact. energy: -0.105 local terms energy: -257.674321 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -58.778 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -958.794003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.794003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.794003 (E_RNA) where: Base-Base interactions energy: -583.836 where: short stacking energy: -248.333 Base-Backbone interact. energy: -1.545 local terms energy: -229.413304 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -58.270 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -54.633 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1409.345500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.345500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.345500 (E_RNA) where: Base-Base interactions energy: -868.455 where: short stacking energy: -350.447 Base-Backbone interact. energy: -3.665 local terms energy: -357.225173 where: bonds (distance) C4'-P energy: -64.430 bonds (distance) P-C4' energy: -65.308 flat angles C4'-P-C4' energy: -75.301 flat angles P-C4'-P energy: -57.609 tors. eta vs tors. theta energy: -94.577 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1317.660127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.660127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.460127 (E_RNA) where: Base-Base interactions energy: -779.610 where: short stacking energy: -328.899 Base-Backbone interact. energy: -1.559 local terms energy: -358.291479 where: bonds (distance) C4'-P energy: -64.554 bonds (distance) P-C4' energy: -71.679 flat angles C4'-P-C4' energy: -72.233 flat angles P-C4'-P energy: -57.686 tors. eta vs tors. theta energy: -92.140 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1340.881236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.881236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.681236 (E_RNA) where: Base-Base interactions energy: -827.895 where: short stacking energy: -307.205 Base-Backbone interact. energy: -0.992 local terms energy: -333.794190 where: bonds (distance) C4'-P energy: -65.095 bonds (distance) P-C4' energy: -58.361 flat angles C4'-P-C4' energy: -74.128 flat angles P-C4'-P energy: -47.003 tors. eta vs tors. theta energy: -89.208 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1309.936759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.936759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.936759 (E_RNA) where: Base-Base interactions energy: -806.516 where: short stacking energy: -313.397 Base-Backbone interact. energy: -0.285 local terms energy: -341.136138 where: bonds (distance) C4'-P energy: -64.517 bonds (distance) P-C4' energy: -65.659 flat angles C4'-P-C4' energy: -72.565 flat angles P-C4'-P energy: -51.200 tors. eta vs tors. theta energy: -87.195 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1238.779568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.779568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.379568 (E_RNA) where: Base-Base interactions energy: -726.333 where: short stacking energy: -306.475 Base-Backbone interact. energy: -2.369 local terms energy: -333.677875 where: bonds (distance) C4'-P energy: -65.059 bonds (distance) P-C4' energy: -64.682 flat angles C4'-P-C4' energy: -69.964 flat angles P-C4'-P energy: -53.644 tors. eta vs tors. theta energy: -80.329 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1164.272628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.272628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.672628 (E_RNA) where: Base-Base interactions energy: -689.132 where: short stacking energy: -267.237 Base-Backbone interact. energy: -1.683 local terms energy: -298.857807 where: bonds (distance) C4'-P energy: -64.575 bonds (distance) P-C4' energy: -63.458 flat angles C4'-P-C4' energy: -63.023 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -68.497 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1163.811369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.811369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.211369 (E_RNA) where: Base-Base interactions energy: -686.270 where: short stacking energy: -281.690 Base-Backbone interact. energy: 1.582 local terms energy: -304.523838 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -56.218 flat angles C4'-P-C4' energy: -68.018 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -87.656 Dist. restrs. and SS energy: -174.600 (S_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: 482 Temperature: 1.250000 Total energy: -1074.236780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.236780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.636780 (E_RNA) where: Base-Base interactions energy: -618.324 where: short stacking energy: -226.111 Base-Backbone interact. energy: 0.955 local terms energy: -282.267471 where: bonds (distance) C4'-P energy: -55.890 bonds (distance) P-C4' energy: -60.970 flat angles C4'-P-C4' energy: -69.471 flat angles P-C4'-P energy: -43.760 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -987.551978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.551978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.351978 (E_RNA) where: Base-Base interactions energy: -558.306 where: short stacking energy: -225.074 Base-Backbone interact. energy: -1.061 local terms energy: -249.985093 where: bonds (distance) C4'-P energy: -54.304 bonds (distance) P-C4' energy: -55.318 flat angles C4'-P-C4' energy: -63.537 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -937.620133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.620133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.420133 (E_RNA) where: Base-Base interactions energy: -556.358 where: short stacking energy: -218.938 Base-Backbone interact. energy: -2.630 local terms energy: -236.432191 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -71.814 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1397.944629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.944629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.744629 (E_RNA) where: Base-Base interactions energy: -863.769 where: short stacking energy: -342.687 Base-Backbone interact. energy: -2.073 local terms energy: -353.902570 where: bonds (distance) C4'-P energy: -74.387 bonds (distance) P-C4' energy: -69.522 flat angles C4'-P-C4' energy: -76.705 flat angles P-C4'-P energy: -42.966 tors. eta vs tors. theta energy: -90.322 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1395.260001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.260001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.860001 (E_RNA) where: Base-Base interactions energy: -863.386 where: short stacking energy: -348.618 Base-Backbone interact. energy: 0.996 local terms energy: -356.470244 where: bonds (distance) C4'-P energy: -59.259 bonds (distance) P-C4' energy: -73.990 flat angles C4'-P-C4' energy: -71.369 flat angles P-C4'-P energy: -52.707 tors. eta vs tors. theta energy: -99.146 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1309.676652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.676652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.476652 (E_RNA) where: Base-Base interactions energy: -800.656 where: short stacking energy: -316.089 Base-Backbone interact. energy: 1.580 local terms energy: -332.401000 where: bonds (distance) C4'-P energy: -66.907 bonds (distance) P-C4' energy: -68.274 flat angles C4'-P-C4' energy: -69.819 flat angles P-C4'-P energy: -45.382 tors. eta vs tors. theta energy: -82.020 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1285.840348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.840348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.440348 (E_RNA) where: Base-Base interactions energy: -771.459 where: short stacking energy: -301.398 Base-Backbone interact. energy: -1.248 local terms energy: -345.733410 where: bonds (distance) C4'-P energy: -66.353 bonds (distance) P-C4' energy: -69.549 flat angles C4'-P-C4' energy: -77.420 flat angles P-C4'-P energy: -51.176 tors. eta vs tors. theta energy: -81.236 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1197.915352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.915352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.715352 (E_RNA) where: Base-Base interactions energy: -711.629 where: short stacking energy: -299.718 Base-Backbone interact. energy: 1.783 local terms energy: -309.869296 where: bonds (distance) C4'-P energy: -60.866 bonds (distance) P-C4' energy: -60.829 flat angles C4'-P-C4' energy: -74.424 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -77.574 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1213.134432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.134432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.934432 (E_RNA) where: Base-Base interactions energy: -717.597 where: short stacking energy: -285.568 Base-Backbone interact. energy: -1.202 local terms energy: -316.135691 where: bonds (distance) C4'-P energy: -59.118 bonds (distance) P-C4' energy: -67.712 flat angles C4'-P-C4' energy: -67.166 flat angles P-C4'-P energy: -44.680 tors. eta vs tors. theta energy: -77.460 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1144.875229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.875229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.475229 (E_RNA) where: Base-Base interactions energy: -687.539 where: short stacking energy: -276.587 Base-Backbone interact. energy: 3.808 local terms energy: -293.744914 where: bonds (distance) C4'-P energy: -62.603 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -62.247 flat angles P-C4'-P energy: -43.858 tors. eta vs tors. theta energy: -76.800 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1117.481484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.481484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.081484 (E_RNA) where: Base-Base interactions energy: -655.212 where: short stacking energy: -258.300 Base-Backbone interact. energy: -1.876 local terms energy: -283.993944 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -61.043 flat angles C4'-P-C4' energy: -62.554 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -68.556 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -965.222469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.222469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.622469 (E_RNA) where: Base-Base interactions energy: -539.713 where: short stacking energy: -207.425 Base-Backbone interact. energy: 0.809 local terms energy: -251.719087 where: bonds (distance) C4'-P energy: -57.554 bonds (distance) P-C4' energy: -62.584 flat angles C4'-P-C4' energy: -53.519 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -959.544265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.544265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.344265 (E_RNA) where: Base-Base interactions energy: -573.713 where: short stacking energy: -237.175 Base-Backbone interact. energy: -1.766 local terms energy: -250.865804 where: bonds (distance) C4'-P energy: -54.644 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -56.637 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -53.603 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1399.436601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.436601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.236601 (E_RNA) where: Base-Base interactions energy: -866.678 where: short stacking energy: -354.896 Base-Backbone interact. energy: -2.087 local terms energy: -352.472018 where: bonds (distance) C4'-P energy: -63.118 bonds (distance) P-C4' energy: -67.985 flat angles C4'-P-C4' energy: -76.391 flat angles P-C4'-P energy: -49.430 tors. eta vs tors. theta energy: -95.549 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1393.212610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.212610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.012610 (E_RNA) where: Base-Base interactions energy: -850.547 where: short stacking energy: -337.754 Base-Backbone interact. energy: -0.556 local terms energy: -363.909113 where: bonds (distance) C4'-P energy: -67.800 bonds (distance) P-C4' energy: -77.162 flat angles C4'-P-C4' energy: -77.172 flat angles P-C4'-P energy: -47.570 tors. eta vs tors. theta energy: -94.205 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1314.385275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.385275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.585275 (E_RNA) where: Base-Base interactions energy: -803.451 where: short stacking energy: -316.879 Base-Backbone interact. energy: -1.861 local terms energy: -336.272339 where: bonds (distance) C4'-P energy: -64.011 bonds (distance) P-C4' energy: -74.366 flat angles C4'-P-C4' energy: -64.391 flat angles P-C4'-P energy: -48.152 tors. eta vs tors. theta energy: -85.353 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1297.179158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.179158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.179158 (E_RNA) where: Base-Base interactions energy: -786.478 where: short stacking energy: -325.299 Base-Backbone interact. energy: -2.365 local terms energy: -328.336377 where: bonds (distance) C4'-P energy: -63.092 bonds (distance) P-C4' energy: -63.575 flat angles C4'-P-C4' energy: -68.737 flat angles P-C4'-P energy: -45.910 tors. eta vs tors. theta energy: -87.022 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1223.023028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.023028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.823028 (E_RNA) where: Base-Base interactions energy: -729.065 where: short stacking energy: -278.245 Base-Backbone interact. energy: -2.218 local terms energy: -313.540073 where: bonds (distance) C4'-P energy: -67.466 bonds (distance) P-C4' energy: -55.062 flat angles C4'-P-C4' energy: -71.632 flat angles P-C4'-P energy: -42.185 tors. eta vs tors. theta energy: -77.196 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1184.348341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.348341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.748341 (E_RNA) where: Base-Base interactions energy: -695.979 where: short stacking energy: -281.022 Base-Backbone interact. energy: -2.878 local terms energy: -310.891559 where: bonds (distance) C4'-P energy: -58.393 bonds (distance) P-C4' energy: -66.905 flat angles C4'-P-C4' energy: -63.097 flat angles P-C4'-P energy: -39.908 tors. eta vs tors. theta energy: -82.588 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1115.459354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.459354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.459354 (E_RNA) where: Base-Base interactions energy: -655.184 where: short stacking energy: -262.811 Base-Backbone interact. energy: -1.481 local terms energy: -278.795194 where: bonds (distance) C4'-P energy: -65.551 bonds (distance) P-C4' energy: -57.175 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -44.493 tors. eta vs tors. theta energy: -62.133 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1117.529296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.529296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.729296 (E_RNA) where: Base-Base interactions energy: -668.411 where: short stacking energy: -262.634 Base-Backbone interact. energy: -0.863 local terms energy: -275.454892 where: bonds (distance) C4'-P energy: -50.894 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -65.373 flat angles P-C4'-P energy: -45.705 tors. eta vs tors. theta energy: -66.760 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -976.023183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.023183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.823183 (E_RNA) where: Base-Base interactions energy: -542.059 where: short stacking energy: -230.833 Base-Backbone interact. energy: -1.345 local terms energy: -263.419339 where: bonds (distance) C4'-P energy: -70.241 bonds (distance) P-C4' energy: -50.351 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -59.041 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -965.344742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.344742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.944742 (E_RNA) where: Base-Base interactions energy: -564.276 where: short stacking energy: -209.421 Base-Backbone interact. energy: -3.597 local terms energy: -257.071221 where: bonds (distance) C4'-P energy: -52.999 bonds (distance) P-C4' energy: -70.865 flat angles C4'-P-C4' energy: -63.116 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1417.339712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.339712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.139712 (E_RNA) where: Base-Base interactions energy: -876.403 where: short stacking energy: -349.138 Base-Backbone interact. energy: -1.756 local terms energy: -360.980396 where: bonds (distance) C4'-P energy: -64.174 bonds (distance) P-C4' energy: -72.651 flat angles C4'-P-C4' energy: -78.230 flat angles P-C4'-P energy: -48.633 tors. eta vs tors. theta energy: -97.292 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1388.425167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.425167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.825167 (E_RNA) where: Base-Base interactions energy: -843.616 where: short stacking energy: -344.850 Base-Backbone interact. energy: 0.486 local terms energy: -370.694976 where: bonds (distance) C4'-P energy: -65.771 bonds (distance) P-C4' energy: -70.202 flat angles C4'-P-C4' energy: -77.639 flat angles P-C4'-P energy: -52.447 tors. eta vs tors. theta energy: -104.636 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1319.035459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.035459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.635459 (E_RNA) where: Base-Base interactions energy: -817.377 where: short stacking energy: -312.550 Base-Backbone interact. energy: -0.878 local terms energy: -333.380456 where: bonds (distance) C4'-P energy: -60.711 bonds (distance) P-C4' energy: -62.689 flat angles C4'-P-C4' energy: -65.185 flat angles P-C4'-P energy: -50.138 tors. eta vs tors. theta energy: -94.657 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1285.176977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.176977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.976977 (E_RNA) where: Base-Base interactions energy: -793.531 where: short stacking energy: -330.849 Base-Backbone interact. energy: -0.392 local terms energy: -313.053613 where: bonds (distance) C4'-P energy: -56.759 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -73.724 flat angles P-C4'-P energy: -48.430 tors. eta vs tors. theta energy: -83.744 Dist. restrs. and SS energy: -178.200 (S_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: 485 Temperature: 1.100000 Total energy: -1211.487149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.487149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.887149 (E_RNA) where: Base-Base interactions energy: -717.735 where: short stacking energy: -300.079 Base-Backbone interact. energy: -0.811 local terms energy: -318.340971 where: bonds (distance) C4'-P energy: -65.244 bonds (distance) P-C4' energy: -57.856 flat angles C4'-P-C4' energy: -73.224 flat angles P-C4'-P energy: -45.737 tors. eta vs tors. theta energy: -76.280 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1161.840860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.840860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.240860 (E_RNA) where: Base-Base interactions energy: -674.244 where: short stacking energy: -275.372 Base-Backbone interact. energy: -1.423 local terms energy: -311.573387 where: bonds (distance) C4'-P energy: -64.612 bonds (distance) P-C4' energy: -57.688 flat angles C4'-P-C4' energy: -75.258 flat angles P-C4'-P energy: -46.127 tors. eta vs tors. theta energy: -67.887 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1101.458359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.458359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.458359 (E_RNA) where: Base-Base interactions energy: -653.883 where: short stacking energy: -232.433 Base-Backbone interact. energy: -1.978 local terms energy: -265.597291 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -56.724 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -66.995 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1114.522186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.522186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.122186 (E_RNA) where: Base-Base interactions energy: -650.237 where: short stacking energy: -259.100 Base-Backbone interact. energy: -0.363 local terms energy: -287.522539 where: bonds (distance) C4'-P energy: -60.434 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -68.363 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -68.700 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -981.167088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.167088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.167088 (E_RNA) where: Base-Base interactions energy: -566.943 where: short stacking energy: -226.230 Base-Backbone interact. energy: -0.886 local terms energy: -242.338777 where: bonds (distance) C4'-P energy: -62.757 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -55.614 flat angles P-C4'-P energy: -41.549 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -931.547437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.547437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.347437 (E_RNA) where: Base-Base interactions energy: -532.966 where: short stacking energy: -210.534 Base-Backbone interact. energy: 0.299 local terms energy: -256.679961 where: bonds (distance) C4'-P energy: -51.360 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -70.735 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -54.139 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1417.002885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.002885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.602885 (E_RNA) where: Base-Base interactions energy: -883.999 where: short stacking energy: -356.469 Base-Backbone interact. energy: -0.682 local terms energy: -355.922352 where: bonds (distance) C4'-P energy: -70.336 bonds (distance) P-C4' energy: -70.182 flat angles C4'-P-C4' energy: -76.837 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -97.920 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1413.130967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.130967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.930967 (E_RNA) where: Base-Base interactions energy: -868.118 where: short stacking energy: -337.765 Base-Backbone interact. energy: -0.390 local terms energy: -366.422762 where: bonds (distance) C4'-P energy: -68.023 bonds (distance) P-C4' energy: -74.272 flat angles C4'-P-C4' energy: -71.780 flat angles P-C4'-P energy: -55.455 tors. eta vs tors. theta energy: -96.894 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1324.729920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.729920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.929920 (E_RNA) where: Base-Base interactions energy: -802.551 where: short stacking energy: -316.750 Base-Backbone interact. energy: 1.092 local terms energy: -350.471745 where: bonds (distance) C4'-P energy: -66.242 bonds (distance) P-C4' energy: -65.945 flat angles C4'-P-C4' energy: -74.692 flat angles P-C4'-P energy: -55.367 tors. eta vs tors. theta energy: -88.226 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1289.686580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.686580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.886580 (E_RNA) where: Base-Base interactions energy: -790.388 where: short stacking energy: -328.574 Base-Backbone interact. energy: 2.852 local terms energy: -329.350738 where: bonds (distance) C4'-P energy: -58.563 bonds (distance) P-C4' energy: -63.414 flat angles C4'-P-C4' energy: -68.103 flat angles P-C4'-P energy: -53.365 tors. eta vs tors. theta energy: -85.906 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1197.694932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.694932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.894932 (E_RNA) where: Base-Base interactions energy: -708.420 where: short stacking energy: -303.323 Base-Backbone interact. energy: -0.126 local terms energy: -325.349015 where: bonds (distance) C4'-P energy: -63.385 bonds (distance) P-C4' energy: -59.059 flat angles C4'-P-C4' energy: -72.870 flat angles P-C4'-P energy: -55.459 tors. eta vs tors. theta energy: -74.577 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1146.685062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.685062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.285062 (E_RNA) where: Base-Base interactions energy: -678.130 where: short stacking energy: -281.282 Base-Backbone interact. energy: -0.976 local terms energy: -291.179411 where: bonds (distance) C4'-P energy: -55.490 bonds (distance) P-C4' energy: -54.794 flat angles C4'-P-C4' energy: -70.310 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -70.129 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1113.272426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.272426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.672426 (E_RNA) where: Base-Base interactions energy: -661.421 where: short stacking energy: -258.792 Base-Backbone interact. energy: 1.390 local terms energy: -278.641671 where: bonds (distance) C4'-P energy: -54.628 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -67.167 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -64.596 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1104.985436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.985436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.385436 (E_RNA) where: Base-Base interactions energy: -675.043 where: short stacking energy: -265.375 Base-Backbone interact. energy: -2.249 local terms energy: -253.093103 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -62.790 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -69.651 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -981.772289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.772289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.972289 (E_RNA) where: Base-Base interactions energy: -534.808 where: short stacking energy: -213.225 Base-Backbone interact. energy: 0.715 local terms energy: -274.879405 where: bonds (distance) C4'-P energy: -52.017 bonds (distance) P-C4' energy: -51.699 flat angles C4'-P-C4' energy: -61.269 flat angles P-C4'-P energy: -47.360 tors. eta vs tors. theta energy: -62.534 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -967.740915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.740915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.140915 (E_RNA) where: Base-Base interactions energy: -553.224 where: short stacking energy: -232.189 Base-Backbone interact. energy: -0.501 local terms energy: -266.415494 where: bonds (distance) C4'-P energy: -53.660 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -68.618 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -56.718 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1411.814581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.814581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.214581 (E_RNA) where: Base-Base interactions energy: -852.350 where: short stacking energy: -349.543 Base-Backbone interact. energy: -1.753 local terms energy: -383.112358 where: bonds (distance) C4'-P energy: -71.551 bonds (distance) P-C4' energy: -78.206 flat angles C4'-P-C4' energy: -78.975 flat angles P-C4'-P energy: -55.938 tors. eta vs tors. theta energy: -98.442 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1389.626293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.626293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.626293 (E_RNA) where: Base-Base interactions energy: -845.256 where: short stacking energy: -328.225 Base-Backbone interact. energy: -1.911 local terms energy: -362.458668 where: bonds (distance) C4'-P energy: -72.538 bonds (distance) P-C4' energy: -67.699 flat angles C4'-P-C4' energy: -70.418 flat angles P-C4'-P energy: -50.314 tors. eta vs tors. theta energy: -101.489 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1331.648217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.648217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.848217 (E_RNA) where: Base-Base interactions energy: -829.628 where: short stacking energy: -320.582 Base-Backbone interact. energy: 0.149 local terms energy: -329.369157 where: bonds (distance) C4'-P energy: -69.354 bonds (distance) P-C4' energy: -55.732 flat angles C4'-P-C4' energy: -71.220 flat angles P-C4'-P energy: -47.258 tors. eta vs tors. theta energy: -85.805 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1299.409633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.409633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.209633 (E_RNA) where: Base-Base interactions energy: -772.901 where: short stacking energy: -330.091 Base-Backbone interact. energy: -3.072 local terms energy: -345.236218 where: bonds (distance) C4'-P energy: -64.480 bonds (distance) P-C4' energy: -66.135 flat angles C4'-P-C4' energy: -71.411 flat angles P-C4'-P energy: -54.482 tors. eta vs tors. theta energy: -88.728 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1216.005181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.005181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.805181 (E_RNA) where: Base-Base interactions energy: -730.985 where: short stacking energy: -302.836 Base-Backbone interact. energy: -1.203 local terms energy: -305.617722 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -58.533 flat angles C4'-P-C4' energy: -65.767 flat angles P-C4'-P energy: -47.521 tors. eta vs tors. theta energy: -81.193 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1141.936923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.936923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.536923 (E_RNA) where: Base-Base interactions energy: -678.928 where: short stacking energy: -290.501 Base-Backbone interact. energy: -0.129 local terms energy: -286.480606 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -59.661 flat angles C4'-P-C4' energy: -68.248 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -73.250 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1111.501845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.501845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.301845 (E_RNA) where: Base-Base interactions energy: -651.541 where: short stacking energy: -248.446 Base-Backbone interact. energy: -0.537 local terms energy: -281.224336 where: bonds (distance) C4'-P energy: -55.020 bonds (distance) P-C4' energy: -61.187 flat angles C4'-P-C4' energy: -62.602 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -65.829 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1100.959572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.959572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.159572 (E_RNA) where: Base-Base interactions energy: -658.971 where: short stacking energy: -252.431 Base-Backbone interact. energy: 4.862 local terms energy: -274.050611 where: bonds (distance) C4'-P energy: -59.624 bonds (distance) P-C4' energy: -64.552 flat angles C4'-P-C4' energy: -57.863 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -55.695 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1006.339748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.339748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.139748 (E_RNA) where: Base-Base interactions energy: -552.872 where: short stacking energy: -225.873 Base-Backbone interact. energy: -1.364 local terms energy: -273.903907 where: bonds (distance) C4'-P energy: -59.843 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -67.440 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -57.061 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -932.867835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.867835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.067835 (E_RNA) where: Base-Base interactions energy: -514.313 where: short stacking energy: -200.148 Base-Backbone interact. energy: -4.544 local terms energy: -268.210488 where: bonds (distance) C4'-P energy: -72.639 bonds (distance) P-C4' energy: -58.425 flat angles C4'-P-C4' energy: -54.526 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -53.573 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1411.646035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.646035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.646035 (E_RNA) where: Base-Base interactions energy: -879.310 where: short stacking energy: -339.250 Base-Backbone interact. energy: -0.991 local terms energy: -351.345163 where: bonds (distance) C4'-P energy: -70.820 bonds (distance) P-C4' energy: -67.053 flat angles C4'-P-C4' energy: -74.981 flat angles P-C4'-P energy: -48.552 tors. eta vs tors. theta energy: -89.939 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1396.961735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.961735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.761735 (E_RNA) where: Base-Base interactions energy: -845.296 where: short stacking energy: -340.804 Base-Backbone interact. energy: -1.960 local terms energy: -371.506184 where: bonds (distance) C4'-P energy: -67.013 bonds (distance) P-C4' energy: -76.339 flat angles C4'-P-C4' energy: -73.630 flat angles P-C4'-P energy: -52.295 tors. eta vs tors. theta energy: -102.230 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1319.139414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.139414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.739414 (E_RNA) where: Base-Base interactions energy: -792.415 where: short stacking energy: -336.911 Base-Backbone interact. energy: 1.971 local terms energy: -352.295491 where: bonds (distance) C4'-P energy: -61.263 bonds (distance) P-C4' energy: -74.452 flat angles C4'-P-C4' energy: -76.650 flat angles P-C4'-P energy: -55.267 tors. eta vs tors. theta energy: -84.664 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1294.987716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.987716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.187716 (E_RNA) where: Base-Base interactions energy: -788.661 where: short stacking energy: -297.746 Base-Backbone interact. energy: -1.778 local terms energy: -331.748390 where: bonds (distance) C4'-P energy: -64.395 bonds (distance) P-C4' energy: -62.221 flat angles C4'-P-C4' energy: -68.687 flat angles P-C4'-P energy: -47.883 tors. eta vs tors. theta energy: -88.563 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1203.114552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.114552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.914552 (E_RNA) where: Base-Base interactions energy: -718.367 where: short stacking energy: -287.750 Base-Backbone interact. energy: -1.726 local terms energy: -304.821417 where: bonds (distance) C4'-P energy: -53.045 bonds (distance) P-C4' energy: -71.199 flat angles C4'-P-C4' energy: -62.480 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -75.744 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1101.566160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.566160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.366160 (E_RNA) where: Base-Base interactions energy: -610.728 where: short stacking energy: -246.925 Base-Backbone interact. energy: -0.582 local terms energy: -312.056450 where: bonds (distance) C4'-P energy: -56.022 bonds (distance) P-C4' energy: -72.839 flat angles C4'-P-C4' energy: -71.147 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -70.472 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1085.317136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.317136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.517136 (E_RNA) where: Base-Base interactions energy: -647.801 where: short stacking energy: -241.054 Base-Backbone interact. energy: -2.087 local terms energy: -262.629075 where: bonds (distance) C4'-P energy: -58.410 bonds (distance) P-C4' energy: -59.468 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -60.384 Dist. restrs. and SS energy: -172.800 (S_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: 488 Temperature: 1.250000 Total energy: -1081.344029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.344029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.544029 (E_RNA) where: Base-Base interactions energy: -620.759 where: short stacking energy: -240.763 Base-Backbone interact. energy: -0.870 local terms energy: -286.915329 where: bonds (distance) C4'-P energy: -58.877 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -59.750 flat angles P-C4'-P energy: -51.379 tors. eta vs tors. theta energy: -64.858 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1013.857358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.857358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.457358 (E_RNA) where: Base-Base interactions energy: -573.542 where: short stacking energy: -223.359 Base-Backbone interact. energy: 1.732 local terms energy: -265.647756 where: bonds (distance) C4'-P energy: -53.715 bonds (distance) P-C4' energy: -57.167 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -42.093 tors. eta vs tors. theta energy: -58.077 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -905.115077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.115077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.915077 (E_RNA) where: Base-Base interactions energy: -518.621 where: short stacking energy: -200.851 Base-Backbone interact. energy: -0.753 local terms energy: -243.541551 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -66.121 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -42.157 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1419.357729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.357729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.757729 (E_RNA) where: Base-Base interactions energy: -871.870 where: short stacking energy: -362.029 Base-Backbone interact. energy: 2.952 local terms energy: -375.839896 where: bonds (distance) C4'-P energy: -69.315 bonds (distance) P-C4' energy: -74.879 flat angles C4'-P-C4' energy: -64.250 flat angles P-C4'-P energy: -63.959 tors. eta vs tors. theta energy: -103.437 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1335.184047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.184047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.184047 (E_RNA) where: Base-Base interactions energy: -799.881 where: short stacking energy: -334.469 Base-Backbone interact. energy: -1.327 local terms energy: -353.975821 where: bonds (distance) C4'-P energy: -69.742 bonds (distance) P-C4' energy: -67.964 flat angles C4'-P-C4' energy: -74.006 flat angles P-C4'-P energy: -47.735 tors. eta vs tors. theta energy: -94.529 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1395.876228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.876228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.076228 (E_RNA) where: Base-Base interactions energy: -851.008 where: short stacking energy: -338.865 Base-Backbone interact. energy: -1.960 local terms energy: -370.108184 where: bonds (distance) C4'-P energy: -66.221 bonds (distance) P-C4' energy: -64.685 flat angles C4'-P-C4' energy: -80.122 flat angles P-C4'-P energy: -59.622 tors. eta vs tors. theta energy: -99.458 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1292.301752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.301752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.901752 (E_RNA) where: Base-Base interactions energy: -794.674 where: short stacking energy: -307.956 Base-Backbone interact. energy: -1.533 local terms energy: -328.695172 where: bonds (distance) C4'-P energy: -67.746 bonds (distance) P-C4' energy: -64.593 flat angles C4'-P-C4' energy: -67.673 flat angles P-C4'-P energy: -48.036 tors. eta vs tors. theta energy: -80.647 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1190.408236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.408236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.808236 (E_RNA) where: Base-Base interactions energy: -705.221 where: short stacking energy: -291.460 Base-Backbone interact. energy: 0.556 local terms energy: -311.143999 where: bonds (distance) C4'-P energy: -52.788 bonds (distance) P-C4' energy: -70.232 flat angles C4'-P-C4' energy: -64.943 flat angles P-C4'-P energy: -39.547 tors. eta vs tors. theta energy: -83.633 Dist. restrs. and SS energy: -174.600 (S_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: 489 Temperature: 1.150000 Total energy: -1152.226667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.226667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.226667 (E_RNA) where: Base-Base interactions energy: -676.842 where: short stacking energy: -264.046 Base-Backbone interact. energy: 1.608 local terms energy: -296.992704 where: bonds (distance) C4'-P energy: -59.987 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -71.729 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -77.326 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1101.161525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.161525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.361525 (E_RNA) where: Base-Base interactions energy: -656.420 where: short stacking energy: -259.526 Base-Backbone interact. energy: -1.070 local terms energy: -270.871518 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -59.864 flat angles C4'-P-C4' energy: -56.061 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -73.460 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1040.782629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.782629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.982629 (E_RNA) where: Base-Base interactions energy: -594.579 where: short stacking energy: -222.821 Base-Backbone interact. energy: 4.510 local terms energy: -277.913571 where: bonds (distance) C4'-P energy: -69.730 bonds (distance) P-C4' energy: -60.305 flat angles C4'-P-C4' energy: -62.480 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1007.502612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.502612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.302612 (E_RNA) where: Base-Base interactions energy: -564.063 where: short stacking energy: -240.768 Base-Backbone interact. energy: -0.193 local terms energy: -265.046651 where: bonds (distance) C4'-P energy: -55.616 bonds (distance) P-C4' energy: -55.844 flat angles C4'-P-C4' energy: -59.206 flat angles P-C4'-P energy: -42.153 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -892.086010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.086010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.686010 (E_RNA) where: Base-Base interactions energy: -477.507 where: short stacking energy: -199.052 Base-Backbone interact. energy: -0.896 local terms energy: -264.283211 where: bonds (distance) C4'-P energy: -62.765 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -63.494 flat angles P-C4'-P energy: -40.594 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1418.458026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.458026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.258026 (E_RNA) where: Base-Base interactions energy: -873.185 where: short stacking energy: -352.784 Base-Backbone interact. energy: -3.945 local terms energy: -363.127625 where: bonds (distance) C4'-P energy: -59.923 bonds (distance) P-C4' energy: -76.006 flat angles C4'-P-C4' energy: -77.531 flat angles P-C4'-P energy: -48.347 tors. eta vs tors. theta energy: -101.321 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1345.565566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.565566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.565566 (E_RNA) where: Base-Base interactions energy: -812.221 where: short stacking energy: -335.445 Base-Backbone interact. energy: -1.963 local terms energy: -351.381852 where: bonds (distance) C4'-P energy: -62.825 bonds (distance) P-C4' energy: -68.823 flat angles C4'-P-C4' energy: -80.499 flat angles P-C4'-P energy: -50.995 tors. eta vs tors. theta energy: -88.240 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1350.260017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.260017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.060017 (E_RNA) where: Base-Base interactions energy: -816.085 where: short stacking energy: -337.373 Base-Backbone interact. energy: -2.844 local terms energy: -353.131225 where: bonds (distance) C4'-P energy: -61.540 bonds (distance) P-C4' energy: -71.714 flat angles C4'-P-C4' energy: -66.851 flat angles P-C4'-P energy: -53.181 tors. eta vs tors. theta energy: -99.846 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1291.717881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.717881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.317881 (E_RNA) where: Base-Base interactions energy: -802.611 where: short stacking energy: -305.829 Base-Backbone interact. energy: -1.530 local terms energy: -320.177093 where: bonds (distance) C4'-P energy: -67.332 bonds (distance) P-C4' energy: -62.362 flat angles C4'-P-C4' energy: -67.234 flat angles P-C4'-P energy: -44.409 tors. eta vs tors. theta energy: -78.841 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1202.886340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.886340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.486340 (E_RNA) where: Base-Base interactions energy: -721.227 where: short stacking energy: -304.386 Base-Backbone interact. energy: -2.373 local terms energy: -302.886281 where: bonds (distance) C4'-P energy: -56.874 bonds (distance) P-C4' energy: -60.747 flat angles C4'-P-C4' energy: -64.462 flat angles P-C4'-P energy: -50.106 tors. eta vs tors. theta energy: -70.698 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1146.566358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.566358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.766358 (E_RNA) where: Base-Base interactions energy: -684.318 where: short stacking energy: -269.624 Base-Backbone interact. energy: -0.395 local terms energy: -289.053314 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -60.108 flat angles C4'-P-C4' energy: -73.125 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -73.092 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1050.269660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.269660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.469660 (E_RNA) where: Base-Base interactions energy: -584.122 where: short stacking energy: -239.990 Base-Backbone interact. energy: 3.523 local terms energy: -296.871161 where: bonds (distance) C4'-P energy: -55.977 bonds (distance) P-C4' energy: -67.960 flat angles C4'-P-C4' energy: -70.378 flat angles P-C4'-P energy: -48.898 tors. eta vs tors. theta energy: -53.658 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1059.264596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.264596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.264596 (E_RNA) where: Base-Base interactions energy: -624.148 where: short stacking energy: -240.369 Base-Backbone interact. energy: 0.054 local terms energy: -264.171052 where: bonds (distance) C4'-P energy: -46.960 bonds (distance) P-C4' energy: -54.371 flat angles C4'-P-C4' energy: -64.729 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -63.058 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1034.927022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.927022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.927022 (E_RNA) where: Base-Base interactions energy: -596.648 where: short stacking energy: -244.598 Base-Backbone interact. energy: -0.031 local terms energy: -267.248400 where: bonds (distance) C4'-P energy: -54.251 bonds (distance) P-C4' energy: -54.982 flat angles C4'-P-C4' energy: -61.331 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -64.894 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -905.546441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.546441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.946441 (E_RNA) where: Base-Base interactions energy: -531.687 where: short stacking energy: -213.770 Base-Backbone interact. energy: -0.053 local terms energy: -235.206493 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -60.979 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -42.586 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1412.911559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.911559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.911559 (E_RNA) where: Base-Base interactions energy: -863.455 where: short stacking energy: -357.265 Base-Backbone interact. energy: -1.540 local terms energy: -367.916271 where: bonds (distance) C4'-P energy: -57.138 bonds (distance) P-C4' energy: -77.331 flat angles C4'-P-C4' energy: -78.697 flat angles P-C4'-P energy: -56.933 tors. eta vs tors. theta energy: -97.817 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1368.227223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.227223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.027223 (E_RNA) where: Base-Base interactions energy: -834.062 where: short stacking energy: -347.942 Base-Backbone interact. energy: -0.799 local terms energy: -355.166748 where: bonds (distance) C4'-P energy: -71.439 bonds (distance) P-C4' energy: -62.318 flat angles C4'-P-C4' energy: -79.040 flat angles P-C4'-P energy: -44.110 tors. eta vs tors. theta energy: -98.260 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1339.734523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.734523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.734523 (E_RNA) where: Base-Base interactions energy: -821.027 where: short stacking energy: -318.747 Base-Backbone interact. energy: -0.056 local terms energy: -338.650935 where: bonds (distance) C4'-P energy: -57.090 bonds (distance) P-C4' energy: -66.751 flat angles C4'-P-C4' energy: -72.531 flat angles P-C4'-P energy: -57.766 tors. eta vs tors. theta energy: -84.513 Dist. restrs. and SS energy: -180.000 (S_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: 491 Temperature: 1.050000 Total energy: -1246.549274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.549274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.549274 (E_RNA) where: Base-Base interactions energy: -731.277 where: short stacking energy: -302.306 Base-Backbone interact. energy: -2.268 local terms energy: -333.003372 where: bonds (distance) C4'-P energy: -54.967 bonds (distance) P-C4' energy: -74.895 flat angles C4'-P-C4' energy: -73.015 flat angles P-C4'-P energy: -58.812 tors. eta vs tors. theta energy: -71.314 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1286.897980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.897980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.897980 (E_RNA) where: Base-Base interactions energy: -798.342 where: short stacking energy: -303.114 Base-Backbone interact. energy: -2.437 local terms energy: -324.118002 where: bonds (distance) C4'-P energy: -65.994 bonds (distance) P-C4' energy: -63.299 flat angles C4'-P-C4' energy: -66.660 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -93.685 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1164.727955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.727955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.127955 (E_RNA) where: Base-Base interactions energy: -687.446 where: short stacking energy: -288.733 Base-Backbone interact. energy: -2.680 local terms energy: -300.001990 where: bonds (distance) C4'-P energy: -57.644 bonds (distance) P-C4' energy: -62.186 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -83.607 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1067.294612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.294612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.694612 (E_RNA) where: Base-Base interactions energy: -594.164 where: short stacking energy: -235.463 Base-Backbone interact. energy: 0.385 local terms energy: -298.915637 where: bonds (distance) C4'-P energy: -59.537 bonds (distance) P-C4' energy: -66.704 flat angles C4'-P-C4' energy: -68.809 flat angles P-C4'-P energy: -44.340 tors. eta vs tors. theta energy: -59.526 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1057.361513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.361513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.361513 (E_RNA) where: Base-Base interactions energy: -610.470 where: short stacking energy: -242.562 Base-Backbone interact. energy: -0.738 local terms energy: -266.153258 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -66.562 flat angles P-C4'-P energy: -46.602 tors. eta vs tors. theta energy: -62.440 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1019.329559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.329559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.329559 (E_RNA) where: Base-Base interactions energy: -576.835 where: short stacking energy: -221.110 Base-Backbone interact. energy: -1.706 local terms energy: -260.789142 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -67.707 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -55.059 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -965.962367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.962367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.162367 (E_RNA) where: Base-Base interactions energy: -574.979 where: short stacking energy: -230.473 Base-Backbone interact. energy: -1.643 local terms energy: -243.540784 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -60.248 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1408.175745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.175745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.775745 (E_RNA) where: Base-Base interactions energy: -862.211 where: short stacking energy: -354.806 Base-Backbone interact. energy: -1.336 local terms energy: -368.229412 where: bonds (distance) C4'-P energy: -69.640 bonds (distance) P-C4' energy: -66.267 flat angles C4'-P-C4' energy: -74.658 flat angles P-C4'-P energy: -61.480 tors. eta vs tors. theta energy: -96.184 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1395.059832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.059832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.059832 (E_RNA) where: Base-Base interactions energy: -860.087 where: short stacking energy: -342.620 Base-Backbone interact. energy: -1.632 local terms energy: -353.340468 where: bonds (distance) C4'-P energy: -64.195 bonds (distance) P-C4' energy: -64.785 flat angles C4'-P-C4' energy: -64.687 flat angles P-C4'-P energy: -55.220 tors. eta vs tors. theta energy: -104.454 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1330.214271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.214271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.814271 (E_RNA) where: Base-Base interactions energy: -832.390 where: short stacking energy: -336.904 Base-Backbone interact. energy: -2.175 local terms energy: -319.249603 where: bonds (distance) C4'-P energy: -64.468 bonds (distance) P-C4' energy: -52.974 flat angles C4'-P-C4' energy: -70.516 flat angles P-C4'-P energy: -42.699 tors. eta vs tors. theta energy: -88.593 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1225.963277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.963277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.163277 (E_RNA) where: Base-Base interactions energy: -720.602 where: short stacking energy: -311.279 Base-Backbone interact. energy: -0.619 local terms energy: -331.942661 where: bonds (distance) C4'-P energy: -54.394 bonds (distance) P-C4' energy: -65.456 flat angles C4'-P-C4' energy: -78.017 flat angles P-C4'-P energy: -51.376 tors. eta vs tors. theta energy: -82.701 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1292.967013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.967013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.567013 (E_RNA) where: Base-Base interactions energy: -795.873 where: short stacking energy: -288.983 Base-Backbone interact. energy: -1.306 local terms energy: -328.388613 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -66.519 flat angles C4'-P-C4' energy: -77.062 flat angles P-C4'-P energy: -51.516 tors. eta vs tors. theta energy: -86.655 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1123.664732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.664732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.664732 (E_RNA) where: Base-Base interactions energy: -644.321 where: short stacking energy: -259.933 Base-Backbone interact. energy: -1.870 local terms energy: -306.473422 where: bonds (distance) C4'-P energy: -68.092 bonds (distance) P-C4' energy: -64.155 flat angles C4'-P-C4' energy: -68.068 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -68.898 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1061.923989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.923989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.523989 (E_RNA) where: Base-Base interactions energy: -601.868 where: short stacking energy: -233.235 Base-Backbone interact. energy: 0.187 local terms energy: -283.842823 where: bonds (distance) C4'-P energy: -62.919 bonds (distance) P-C4' energy: -56.438 flat angles C4'-P-C4' energy: -69.624 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -60.035 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1015.843057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.843057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.643057 (E_RNA) where: Base-Base interactions energy: -597.354 where: short stacking energy: -236.602 Base-Backbone interact. energy: 0.238 local terms energy: -249.526485 where: bonds (distance) C4'-P energy: -62.028 bonds (distance) P-C4' energy: -57.363 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -945.828094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.828094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.828094 (E_RNA) where: Base-Base interactions energy: -541.859 where: short stacking energy: -216.650 Base-Backbone interact. energy: -0.165 local terms energy: -259.804235 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -63.349 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -56.147 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -983.464971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.464971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.464971 (E_RNA) where: Base-Base interactions energy: -558.347 where: short stacking energy: -216.618 Base-Backbone interact. energy: 1.369 local terms energy: -255.487059 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -43.248 tors. eta vs tors. theta energy: -59.073 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1416.506395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.506395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.106395 (E_RNA) where: Base-Base interactions energy: -870.219 where: short stacking energy: -345.623 Base-Backbone interact. energy: -2.178 local terms energy: -367.709481 where: bonds (distance) C4'-P energy: -70.732 bonds (distance) P-C4' energy: -65.835 flat angles C4'-P-C4' energy: -77.975 flat angles P-C4'-P energy: -52.521 tors. eta vs tors. theta energy: -100.646 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1392.694099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.694099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.494099 (E_RNA) where: Base-Base interactions energy: -845.124 where: short stacking energy: -348.071 Base-Backbone interact. energy: -0.162 local terms energy: -369.208395 where: bonds (distance) C4'-P energy: -64.422 bonds (distance) P-C4' energy: -75.200 flat angles C4'-P-C4' energy: -80.444 flat angles P-C4'-P energy: -53.725 tors. eta vs tors. theta energy: -95.417 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1317.107424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.107424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.507424 (E_RNA) where: Base-Base interactions energy: -795.746 where: short stacking energy: -318.058 Base-Backbone interact. energy: 3.663 local terms energy: -350.424487 where: bonds (distance) C4'-P energy: -57.057 bonds (distance) P-C4' energy: -70.221 flat angles C4'-P-C4' energy: -73.677 flat angles P-C4'-P energy: -54.924 tors. eta vs tors. theta energy: -94.545 Dist. restrs. and SS energy: -174.600 (S_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: 493 Temperature: 1.050000 Total energy: -1220.943557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.943557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.543557 (E_RNA) where: Base-Base interactions energy: -725.392 where: short stacking energy: -294.316 Base-Backbone interact. energy: -1.724 local terms energy: -317.427413 where: bonds (distance) C4'-P energy: -64.873 bonds (distance) P-C4' energy: -68.020 flat angles C4'-P-C4' energy: -66.112 flat angles P-C4'-P energy: -43.109 tors. eta vs tors. theta energy: -75.313 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1283.298267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.298267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.498267 (E_RNA) where: Base-Base interactions energy: -804.461 where: short stacking energy: -297.771 Base-Backbone interact. energy: 3.096 local terms energy: -309.133294 where: bonds (distance) C4'-P energy: -57.018 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -74.418 flat angles P-C4'-P energy: -43.175 tors. eta vs tors. theta energy: -84.952 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1141.474177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.474177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.274177 (E_RNA) where: Base-Base interactions energy: -661.632 where: short stacking energy: -264.827 Base-Backbone interact. energy: 0.154 local terms energy: -301.796447 where: bonds (distance) C4'-P energy: -54.980 bonds (distance) P-C4' energy: -59.928 flat angles C4'-P-C4' energy: -78.238 flat angles P-C4'-P energy: -42.564 tors. eta vs tors. theta energy: -66.086 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1103.807093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.807093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.607093 (E_RNA) where: Base-Base interactions energy: -637.723 where: short stacking energy: -281.817 Base-Backbone interact. energy: -1.436 local terms energy: -286.448405 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -67.823 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -76.605 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1034.394015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.394015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.794015 (E_RNA) where: Base-Base interactions energy: -567.295 where: short stacking energy: -220.636 Base-Backbone interact. energy: -1.487 local terms energy: -291.011547 where: bonds (distance) C4'-P energy: -53.021 bonds (distance) P-C4' energy: -73.624 flat angles C4'-P-C4' energy: -70.502 flat angles P-C4'-P energy: -44.604 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -960.319074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.319074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.919074 (E_RNA) where: Base-Base interactions energy: -546.180 where: short stacking energy: -222.602 Base-Backbone interact. energy: 3.916 local terms energy: -259.655919 where: bonds (distance) C4'-P energy: -52.391 bonds (distance) P-C4' energy: -66.943 flat angles C4'-P-C4' energy: -57.160 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -54.514 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1014.939060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.939060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.339060 (E_RNA) where: Base-Base interactions energy: -570.998 where: short stacking energy: -228.124 Base-Backbone interact. energy: -1.047 local terms energy: -268.294862 where: bonds (distance) C4'-P energy: -56.872 bonds (distance) P-C4' energy: -53.894 flat angles C4'-P-C4' energy: -61.248 flat angles P-C4'-P energy: -42.335 tors. eta vs tors. theta energy: -53.945 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1422.861319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.861319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.661319 (E_RNA) where: Base-Base interactions energy: -878.717 where: short stacking energy: -339.362 Base-Backbone interact. energy: -0.949 local terms energy: -364.995250 where: bonds (distance) C4'-P energy: -66.575 bonds (distance) P-C4' energy: -66.589 flat angles C4'-P-C4' energy: -77.403 flat angles P-C4'-P energy: -56.730 tors. eta vs tors. theta energy: -97.698 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1380.782453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.782453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.782453 (E_RNA) where: Base-Base interactions energy: -853.458 where: short stacking energy: -346.210 Base-Backbone interact. energy: -2.231 local terms energy: -345.093519 where: bonds (distance) C4'-P energy: -66.517 bonds (distance) P-C4' energy: -62.497 flat angles C4'-P-C4' energy: -70.009 flat angles P-C4'-P energy: -46.194 tors. eta vs tors. theta energy: -99.877 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1313.041810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.041810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.641810 (E_RNA) where: Base-Base interactions energy: -810.732 where: short stacking energy: -329.491 Base-Backbone interact. energy: 0.112 local terms energy: -326.021830 where: bonds (distance) C4'-P energy: -70.275 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -74.624 flat angles P-C4'-P energy: -50.540 tors. eta vs tors. theta energy: -84.785 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1213.333082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.333082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.733082 (E_RNA) where: Base-Base interactions energy: -718.263 where: short stacking energy: -304.861 Base-Backbone interact. energy: -1.404 local terms energy: -319.066380 where: bonds (distance) C4'-P energy: -62.138 bonds (distance) P-C4' energy: -57.544 flat angles C4'-P-C4' energy: -78.594 flat angles P-C4'-P energy: -41.902 tors. eta vs tors. theta energy: -78.888 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1249.013769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.013769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.813769 (E_RNA) where: Base-Base interactions energy: -758.231 where: short stacking energy: -281.803 Base-Backbone interact. energy: 0.451 local terms energy: -322.034219 where: bonds (distance) C4'-P energy: -65.770 bonds (distance) P-C4' energy: -70.790 flat angles C4'-P-C4' energy: -62.648 flat angles P-C4'-P energy: -46.923 tors. eta vs tors. theta energy: -75.903 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1139.034211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.034211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.034211 (E_RNA) where: Base-Base interactions energy: -677.139 where: short stacking energy: -263.739 Base-Backbone interact. energy: -2.084 local terms energy: -279.811968 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -63.011 flat angles C4'-P-C4' energy: -62.368 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -67.258 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1117.084449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.084449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.884449 (E_RNA) where: Base-Base interactions energy: -657.305 where: short stacking energy: -269.210 Base-Backbone interact. energy: -0.508 local terms energy: -290.071037 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -66.325 flat angles C4'-P-C4' energy: -68.097 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -68.107 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1054.294987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.294987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.094987 (E_RNA) where: Base-Base interactions energy: -597.848 where: short stacking energy: -245.391 Base-Backbone interact. energy: 1.512 local terms energy: -288.759140 where: bonds (distance) C4'-P energy: -62.637 bonds (distance) P-C4' energy: -67.706 flat angles C4'-P-C4' energy: -59.383 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -61.075 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1031.293687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.293687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.093687 (E_RNA) where: Base-Base interactions energy: -574.803 where: short stacking energy: -221.548 Base-Backbone interact. energy: -2.150 local terms energy: -276.140309 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -71.635 flat angles C4'-P-C4' energy: -59.782 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -56.494 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -914.320079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.320079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.920079 (E_RNA) where: Base-Base interactions energy: -524.080 where: short stacking energy: -212.447 Base-Backbone interact. energy: -0.384 local terms energy: -231.455633 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -59.371 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1405.485697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.485697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.085697 (E_RNA) where: Base-Base interactions energy: -868.617 where: short stacking energy: -329.310 Base-Backbone interact. energy: -1.370 local terms energy: -359.099619 where: bonds (distance) C4'-P energy: -65.225 bonds (distance) P-C4' energy: -66.339 flat angles C4'-P-C4' energy: -82.733 flat angles P-C4'-P energy: -51.824 tors. eta vs tors. theta energy: -92.979 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1386.218745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.218745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.218745 (E_RNA) where: Base-Base interactions energy: -839.276 where: short stacking energy: -329.271 Base-Backbone interact. energy: -0.808 local terms energy: -375.134970 where: bonds (distance) C4'-P energy: -69.934 bonds (distance) P-C4' energy: -76.781 flat angles C4'-P-C4' energy: -73.931 flat angles P-C4'-P energy: -56.311 tors. eta vs tors. theta energy: -98.179 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1317.924394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.924394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.324394 (E_RNA) where: Base-Base interactions energy: -789.058 where: short stacking energy: -320.179 Base-Backbone interact. energy: 1.034 local terms energy: -355.300860 where: bonds (distance) C4'-P energy: -63.310 bonds (distance) P-C4' energy: -67.827 flat angles C4'-P-C4' energy: -76.921 flat angles P-C4'-P energy: -57.797 tors. eta vs tors. theta energy: -89.446 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1271.645023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.645023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.645023 (E_RNA) where: Base-Base interactions energy: -786.455 where: short stacking energy: -286.986 Base-Backbone interact. energy: -0.930 local terms energy: -313.259787 where: bonds (distance) C4'-P energy: -58.676 bonds (distance) P-C4' energy: -59.489 flat angles C4'-P-C4' energy: -61.826 flat angles P-C4'-P energy: -44.944 tors. eta vs tors. theta energy: -88.325 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1191.985397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.985397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.785397 (E_RNA) where: Base-Base interactions energy: -698.839 where: short stacking energy: -296.547 Base-Backbone interact. energy: 0.050 local terms energy: -323.996700 where: bonds (distance) C4'-P energy: -62.755 bonds (distance) P-C4' energy: -62.836 flat angles C4'-P-C4' energy: -67.305 flat angles P-C4'-P energy: -48.593 tors. eta vs tors. theta energy: -82.508 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1130.034547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.034547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.834547 (E_RNA) where: Base-Base interactions energy: -658.399 where: short stacking energy: -251.490 Base-Backbone interact. energy: -3.197 local terms energy: -290.238570 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -71.035 flat angles C4'-P-C4' energy: -57.905 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -75.096 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1121.946058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.946058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.346058 (E_RNA) where: Base-Base interactions energy: -655.358 where: short stacking energy: -268.410 Base-Backbone interact. energy: 0.322 local terms energy: -292.310766 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -53.924 flat angles C4'-P-C4' energy: -68.565 flat angles P-C4'-P energy: -50.656 tors. eta vs tors. theta energy: -69.270 Dist. restrs. and SS energy: -174.600 (S_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: 495 Temperature: 1.250000 Total energy: -1053.953615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.953615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.553615 (E_RNA) where: Base-Base interactions energy: -633.433 where: short stacking energy: -247.285 Base-Backbone interact. energy: -0.969 local terms energy: -243.151745 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -57.218 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1005.937048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.937048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.937048 (E_RNA) where: Base-Base interactions energy: -576.367 where: short stacking energy: -234.863 Base-Backbone interact. energy: -1.183 local terms energy: -257.386331 where: bonds (distance) C4'-P energy: -57.304 bonds (distance) P-C4' energy: -49.899 flat angles C4'-P-C4' energy: -60.583 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -934.713160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.713160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.713160 (E_RNA) where: Base-Base interactions energy: -537.722 where: short stacking energy: -220.115 Base-Backbone interact. energy: -0.264 local terms energy: -252.726933 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -59.990 flat angles C4'-P-C4' energy: -59.597 flat angles P-C4'-P energy: -40.198 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1410.001495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.001495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.601495 (E_RNA) where: Base-Base interactions energy: -864.719 where: short stacking energy: -337.508 Base-Backbone interact. energy: -1.393 local terms energy: -367.488923 where: bonds (distance) C4'-P energy: -72.833 bonds (distance) P-C4' energy: -77.791 flat angles C4'-P-C4' energy: -70.935 flat angles P-C4'-P energy: -48.341 tors. eta vs tors. theta energy: -97.589 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1355.663349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.663349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.463349 (E_RNA) where: Base-Base interactions energy: -829.788 where: short stacking energy: -319.390 Base-Backbone interact. energy: -1.701 local terms energy: -345.973824 where: bonds (distance) C4'-P energy: -64.536 bonds (distance) P-C4' energy: -70.994 flat angles C4'-P-C4' energy: -76.504 flat angles P-C4'-P energy: -47.740 tors. eta vs tors. theta energy: -86.200 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1296.366232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.366232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.366232 (E_RNA) where: Base-Base interactions energy: -779.215 where: short stacking energy: -320.885 Base-Backbone interact. energy: 0.975 local terms energy: -338.126203 where: bonds (distance) C4'-P energy: -69.195 bonds (distance) P-C4' energy: -61.751 flat angles C4'-P-C4' energy: -70.220 flat angles P-C4'-P energy: -54.306 tors. eta vs tors. theta energy: -82.654 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1257.113806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.113806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.913806 (E_RNA) where: Base-Base interactions energy: -759.976 where: short stacking energy: -300.449 Base-Backbone interact. energy: -0.584 local terms energy: -327.354375 where: bonds (distance) C4'-P energy: -55.820 bonds (distance) P-C4' energy: -59.345 flat angles C4'-P-C4' energy: -74.036 flat angles P-C4'-P energy: -47.743 tors. eta vs tors. theta energy: -90.411 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1198.053263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.053263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.853263 (E_RNA) where: Base-Base interactions energy: -723.971 where: short stacking energy: -302.910 Base-Backbone interact. energy: 2.395 local terms energy: -298.277299 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -57.532 flat angles C4'-P-C4' energy: -63.189 flat angles P-C4'-P energy: -48.764 tors. eta vs tors. theta energy: -76.658 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1141.372086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.372086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.972086 (E_RNA) where: Base-Base interactions energy: -680.660 where: short stacking energy: -250.974 Base-Backbone interact. energy: 1.243 local terms energy: -285.554525 where: bonds (distance) C4'-P energy: -70.637 bonds (distance) P-C4' energy: -55.773 flat angles C4'-P-C4' energy: -65.622 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -59.998 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1092.388967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.388967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.188967 (E_RNA) where: Base-Base interactions energy: -639.765 where: short stacking energy: -246.822 Base-Backbone interact. energy: -1.055 local terms energy: -273.369098 where: bonds (distance) C4'-P energy: -59.944 bonds (distance) P-C4' energy: -56.948 flat angles C4'-P-C4' energy: -66.498 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -55.573 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1060.121689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.121689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.321689 (E_RNA) where: Base-Base interactions energy: -611.938 where: short stacking energy: -238.753 Base-Backbone interact. energy: -0.768 local terms energy: -274.616611 where: bonds (distance) C4'-P energy: -55.981 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -60.396 flat angles P-C4'-P energy: -48.565 tors. eta vs tors. theta energy: -59.696 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1021.366434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.366434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.766434 (E_RNA) where: Base-Base interactions energy: -587.549 where: short stacking energy: -237.273 Base-Backbone interact. energy: -2.026 local terms energy: -257.191541 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -56.085 flat angles C4'-P-C4' energy: -56.352 flat angles P-C4'-P energy: -42.375 tors. eta vs tors. theta energy: -60.436 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -901.607175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.607175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.007175 (E_RNA) where: Base-Base interactions energy: -523.293 where: short stacking energy: -204.561 Base-Backbone interact. energy: 0.531 local terms energy: -222.244912 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1412.990050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.990050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.790050 (E_RNA) where: Base-Base interactions energy: -861.568 where: short stacking energy: -337.854 Base-Backbone interact. energy: 1.467 local terms energy: -374.689313 where: bonds (distance) C4'-P energy: -73.904 bonds (distance) P-C4' energy: -71.164 flat angles C4'-P-C4' energy: -73.540 flat angles P-C4'-P energy: -54.884 tors. eta vs tors. theta energy: -101.197 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1390.011959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.011959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.811959 (E_RNA) where: Base-Base interactions energy: -859.045 where: short stacking energy: -336.530 Base-Backbone interact. energy: -1.024 local terms energy: -351.743195 where: bonds (distance) C4'-P energy: -67.490 bonds (distance) P-C4' energy: -67.771 flat angles C4'-P-C4' energy: -81.227 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -95.509 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1331.010589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.010589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.810589 (E_RNA) where: Base-Base interactions energy: -799.264 where: short stacking energy: -354.340 Base-Backbone interact. energy: 0.373 local terms energy: -353.919487 where: bonds (distance) C4'-P energy: -67.395 bonds (distance) P-C4' energy: -63.410 flat angles C4'-P-C4' energy: -74.346 flat angles P-C4'-P energy: -53.107 tors. eta vs tors. theta energy: -95.661 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1247.211708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.211708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.011708 (E_RNA) where: Base-Base interactions energy: -786.663 where: short stacking energy: -285.614 Base-Backbone interact. energy: -0.096 local terms energy: -291.252623 where: bonds (distance) C4'-P energy: -55.823 bonds (distance) P-C4' energy: -60.929 flat angles C4'-P-C4' energy: -68.284 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -72.649 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1202.084465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.084465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.084465 (E_RNA) where: Base-Base interactions energy: -708.921 where: short stacking energy: -297.883 Base-Backbone interact. energy: -0.701 local terms energy: -312.461985 where: bonds (distance) C4'-P energy: -51.207 bonds (distance) P-C4' energy: -66.234 flat angles C4'-P-C4' energy: -73.124 flat angles P-C4'-P energy: -45.144 tors. eta vs tors. theta energy: -76.753 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1116.499330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.499330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.299330 (E_RNA) where: Base-Base interactions energy: -653.014 where: short stacking energy: -254.230 Base-Backbone interact. energy: -2.170 local terms energy: -283.115172 where: bonds (distance) C4'-P energy: -59.026 bonds (distance) P-C4' energy: -59.623 flat angles C4'-P-C4' energy: -58.121 flat angles P-C4'-P energy: -44.141 tors. eta vs tors. theta energy: -62.204 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1103.854324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.854324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.254324 (E_RNA) where: Base-Base interactions energy: -645.910 where: short stacking energy: -236.547 Base-Backbone interact. energy: -2.029 local terms energy: -281.315719 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -67.921 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -47.537 tors. eta vs tors. theta energy: -58.058 Dist. restrs. and SS energy: -174.600 (S_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: 497 Temperature: 1.250000 Total energy: -1064.456684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.456684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.856684 (E_RNA) where: Base-Base interactions energy: -612.490 where: short stacking energy: -247.043 Base-Backbone interact. energy: -0.887 local terms energy: -276.479691 where: bonds (distance) C4'-P energy: -47.735 bonds (distance) P-C4' energy: -62.473 flat angles C4'-P-C4' energy: -69.566 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -58.244 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1037.064963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.064963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.464963 (E_RNA) where: Base-Base interactions energy: -597.751 where: short stacking energy: -239.345 Base-Backbone interact. energy: 0.549 local terms energy: -265.262944 where: bonds (distance) C4'-P energy: -56.907 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -63.031 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -62.529 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -918.567606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.567606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.767606 (E_RNA) where: Base-Base interactions energy: -507.885 where: short stacking energy: -194.472 Base-Backbone interact. energy: -0.081 local terms energy: -246.801706 where: bonds (distance) C4'-P energy: -63.510 bonds (distance) P-C4' energy: -64.329 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1399.579347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.579347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.179347 (E_RNA) where: Base-Base interactions energy: -864.322 where: short stacking energy: -348.398 Base-Backbone interact. energy: 7.942 local terms energy: -366.799389 where: bonds (distance) C4'-P energy: -63.172 bonds (distance) P-C4' energy: -69.479 flat angles C4'-P-C4' energy: -80.901 flat angles P-C4'-P energy: -56.422 tors. eta vs tors. theta energy: -96.825 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1388.268232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.268232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.068232 (E_RNA) where: Base-Base interactions energy: -854.905 where: short stacking energy: -342.764 Base-Backbone interact. energy: -1.347 local terms energy: -353.816289 where: bonds (distance) C4'-P energy: -61.714 bonds (distance) P-C4' energy: -62.674 flat angles C4'-P-C4' energy: -74.201 flat angles P-C4'-P energy: -51.699 tors. eta vs tors. theta energy: -103.528 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1316.407506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.407506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.007506 (E_RNA) where: Base-Base interactions energy: -808.255 where: short stacking energy: -326.563 Base-Backbone interact. energy: -0.621 local terms energy: -331.131384 where: bonds (distance) C4'-P energy: -58.333 bonds (distance) P-C4' energy: -64.349 flat angles C4'-P-C4' energy: -69.211 flat angles P-C4'-P energy: -48.806 tors. eta vs tors. theta energy: -90.432 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1270.879208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.879208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.479208 (E_RNA) where: Base-Base interactions energy: -798.205 where: short stacking energy: -292.628 Base-Backbone interact. energy: 0.279 local terms energy: -305.553679 where: bonds (distance) C4'-P energy: -61.764 bonds (distance) P-C4' energy: -60.659 flat angles C4'-P-C4' energy: -63.463 flat angles P-C4'-P energy: -41.819 tors. eta vs tors. theta energy: -77.849 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1201.378135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.378135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.978135 (E_RNA) where: Base-Base interactions energy: -700.298 where: short stacking energy: -289.431 Base-Backbone interact. energy: -1.778 local terms energy: -322.901683 where: bonds (distance) C4'-P energy: -63.337 bonds (distance) P-C4' energy: -68.638 flat angles C4'-P-C4' energy: -66.086 flat angles P-C4'-P energy: -44.294 tors. eta vs tors. theta energy: -80.547 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1116.401032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.401032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.001032 (E_RNA) where: Base-Base interactions energy: -648.983 where: short stacking energy: -270.127 Base-Backbone interact. energy: -1.184 local terms energy: -289.834597 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -63.652 flat angles C4'-P-C4' energy: -67.343 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -73.892 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1114.510096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.510096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.710096 (E_RNA) where: Base-Base interactions energy: -637.626 where: short stacking energy: -251.186 Base-Backbone interact. energy: 0.818 local terms energy: -304.902960 where: bonds (distance) C4'-P energy: -60.282 bonds (distance) P-C4' energy: -72.991 flat angles C4'-P-C4' energy: -60.753 flat angles P-C4'-P energy: -47.625 tors. eta vs tors. theta energy: -63.253 Dist. restrs. and SS energy: -172.800 (S_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: 498 Temperature: 1.250000 Total energy: -1077.420533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.420533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.620533 (E_RNA) where: Base-Base interactions energy: -648.679 where: short stacking energy: -259.953 Base-Backbone interact. energy: 0.798 local terms energy: -256.739838 where: bonds (distance) C4'-P energy: -62.455 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -64.952 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1049.038413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.038413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.638413 (E_RNA) where: Base-Base interactions energy: -581.397 where: short stacking energy: -243.547 Base-Backbone interact. energy: 4.303 local terms energy: -295.544386 where: bonds (distance) C4'-P energy: -69.135 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -65.485 flat angles P-C4'-P energy: -45.554 tors. eta vs tors. theta energy: -61.296 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -908.463647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.463647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.663647 (E_RNA) where: Base-Base interactions energy: -509.170 where: short stacking energy: -205.692 Base-Backbone interact. energy: -0.276 local terms energy: -235.217453 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -59.228 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1405.483935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.483935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.283935 (E_RNA) where: Base-Base interactions energy: -868.461 where: short stacking energy: -329.403 Base-Backbone interact. energy: -3.254 local terms energy: -355.569092 where: bonds (distance) C4'-P energy: -59.074 bonds (distance) P-C4' energy: -68.151 flat angles C4'-P-C4' energy: -78.139 flat angles P-C4'-P energy: -56.276 tors. eta vs tors. theta energy: -93.929 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1402.234434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.234434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.034434 (E_RNA) where: Base-Base interactions energy: -852.536 where: short stacking energy: -342.404 Base-Backbone interact. energy: -1.637 local terms energy: -369.861318 where: bonds (distance) C4'-P energy: -56.992 bonds (distance) P-C4' energy: -74.074 flat angles C4'-P-C4' energy: -78.413 flat angles P-C4'-P energy: -58.635 tors. eta vs tors. theta energy: -101.746 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1324.534139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.534139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.734139 (E_RNA) where: Base-Base interactions energy: -817.217 where: short stacking energy: -333.388 Base-Backbone interact. energy: -0.926 local terms energy: -333.591658 where: bonds (distance) C4'-P energy: -65.706 bonds (distance) P-C4' energy: -67.465 flat angles C4'-P-C4' energy: -70.801 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -89.549 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1277.071072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.071072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.471072 (E_RNA) where: Base-Base interactions energy: -775.753 where: short stacking energy: -305.036 Base-Backbone interact. energy: -4.230 local terms energy: -331.487515 where: bonds (distance) C4'-P energy: -69.764 bonds (distance) P-C4' energy: -69.799 flat angles C4'-P-C4' energy: -64.248 flat angles P-C4'-P energy: -41.606 tors. eta vs tors. theta energy: -86.071 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1222.095262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.095262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.895262 (E_RNA) where: Base-Base interactions energy: -703.507 where: short stacking energy: -292.730 Base-Backbone interact. energy: -1.238 local terms energy: -339.149581 where: bonds (distance) C4'-P energy: -58.064 bonds (distance) P-C4' energy: -79.543 flat angles C4'-P-C4' energy: -77.177 flat angles P-C4'-P energy: -43.656 tors. eta vs tors. theta energy: -80.709 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1140.051840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.051840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.451840 (E_RNA) where: Base-Base interactions energy: -673.506 where: short stacking energy: -276.679 Base-Backbone interact. energy: -2.599 local terms energy: -289.347568 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -58.173 flat angles C4'-P-C4' energy: -65.762 flat angles P-C4'-P energy: -42.072 tors. eta vs tors. theta energy: -70.721 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1116.654585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.654585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.254585 (E_RNA) where: Base-Base interactions energy: -665.855 where: short stacking energy: -247.136 Base-Backbone interact. energy: -0.947 local terms energy: -273.452145 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -68.475 flat angles C4'-P-C4' energy: -55.194 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -63.807 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1051.676747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.676747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.476747 (E_RNA) where: Base-Base interactions energy: -601.666 where: short stacking energy: -237.445 Base-Backbone interact. energy: -0.301 local terms energy: -271.509724 where: bonds (distance) C4'-P energy: -51.710 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -66.652 flat angles P-C4'-P energy: -45.855 tors. eta vs tors. theta energy: -58.352 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -961.738140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.738140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.738140 (E_RNA) where: Base-Base interactions energy: -547.775 where: short stacking energy: -214.736 Base-Backbone interact. energy: -2.225 local terms energy: -231.738388 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -893.131861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.131861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.331861 (E_RNA) where: Base-Base interactions energy: -501.400 where: short stacking energy: -205.919 Base-Backbone interact. energy: -1.302 local terms energy: -235.629554 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -61.347 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1411.788185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.788185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.188185 (E_RNA) where: Base-Base interactions energy: -859.012 where: short stacking energy: -336.287 Base-Backbone interact. energy: 0.359 local terms energy: -378.534393 where: bonds (distance) C4'-P energy: -66.120 bonds (distance) P-C4' energy: -70.210 flat angles C4'-P-C4' energy: -82.693 flat angles P-C4'-P energy: -58.166 tors. eta vs tors. theta energy: -101.346 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1385.271625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.271625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.271625 (E_RNA) where: Base-Base interactions energy: -851.480 where: short stacking energy: -347.441 Base-Backbone interact. energy: -1.709 local terms energy: -352.081980 where: bonds (distance) C4'-P energy: -70.649 bonds (distance) P-C4' energy: -65.972 flat angles C4'-P-C4' energy: -75.914 flat angles P-C4'-P energy: -42.687 tors. eta vs tors. theta energy: -96.861 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1328.209653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.209653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.209653 (E_RNA) where: Base-Base interactions energy: -809.813 where: short stacking energy: -306.919 Base-Backbone interact. energy: -2.086 local terms energy: -354.311107 where: bonds (distance) C4'-P energy: -55.091 bonds (distance) P-C4' energy: -74.575 flat angles C4'-P-C4' energy: -84.233 flat angles P-C4'-P energy: -52.340 tors. eta vs tors. theta energy: -88.072 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1311.990074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.990074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.790074 (E_RNA) where: Base-Base interactions energy: -783.653 where: short stacking energy: -315.962 Base-Backbone interact. energy: -0.222 local terms energy: -349.915180 where: bonds (distance) C4'-P energy: -67.823 bonds (distance) P-C4' energy: -63.753 flat angles C4'-P-C4' energy: -78.221 flat angles P-C4'-P energy: -54.404 tors. eta vs tors. theta energy: -85.713 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1192.895911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.895911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.495911 (E_RNA) where: Base-Base interactions energy: -679.969 where: short stacking energy: -273.396 Base-Backbone interact. energy: -0.481 local terms energy: -336.045469 where: bonds (distance) C4'-P energy: -67.507 bonds (distance) P-C4' energy: -71.324 flat angles C4'-P-C4' energy: -73.668 flat angles P-C4'-P energy: -43.372 tors. eta vs tors. theta energy: -80.174 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1123.573933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.573933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.373933 (E_RNA) where: Base-Base interactions energy: -663.135 where: short stacking energy: -266.410 Base-Backbone interact. energy: -0.411 local terms energy: -281.828497 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -59.435 flat angles C4'-P-C4' energy: -57.359 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -66.251 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1111.505034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.505034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.905034 (E_RNA) where: Base-Base interactions energy: -632.286 where: short stacking energy: -254.147 Base-Backbone interact. energy: -1.699 local terms energy: -302.919795 where: bonds (distance) C4'-P energy: -70.407 bonds (distance) P-C4' energy: -61.738 flat angles C4'-P-C4' energy: -65.273 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -71.410 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1078.050813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.050813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.850813 (E_RNA) where: Base-Base interactions energy: -625.216 where: short stacking energy: -262.650 Base-Backbone interact. energy: 1.546 local terms energy: -276.180161 where: bonds (distance) C4'-P energy: -56.907 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -63.344 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -62.907 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1008.674366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.674366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.874366 (E_RNA) where: Base-Base interactions energy: -578.584 where: short stacking energy: -245.926 Base-Backbone interact. energy: -0.551 local terms energy: -256.739166 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -65.771 flat angles C4'-P-C4' energy: -60.687 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -60.984 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -910.879176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.879176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.479176 (E_RNA) where: Base-Base interactions energy: -515.292 where: short stacking energy: -204.415 Base-Backbone interact. energy: -0.252 local terms energy: -245.935265 where: bonds (distance) C4'-P energy: -60.384 bonds (distance) P-C4' energy: -53.328 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1406.165135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.165135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.765135 (E_RNA) where: Base-Base interactions energy: -862.969 where: short stacking energy: -337.545 Base-Backbone interact. energy: -0.212 local terms energy: -366.584024 where: bonds (distance) C4'-P energy: -64.265 bonds (distance) P-C4' energy: -74.479 flat angles C4'-P-C4' energy: -77.994 flat angles P-C4'-P energy: -53.597 tors. eta vs tors. theta energy: -96.249 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1380.941918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.941918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.741918 (E_RNA) where: Base-Base interactions energy: -847.700 where: short stacking energy: -340.564 Base-Backbone interact. energy: -0.938 local terms energy: -354.103343 where: bonds (distance) C4'-P energy: -61.275 bonds (distance) P-C4' energy: -70.728 flat angles C4'-P-C4' energy: -75.670 flat angles P-C4'-P energy: -52.301 tors. eta vs tors. theta energy: -94.130 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1318.523830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.523830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.323830 (E_RNA) where: Base-Base interactions energy: -822.001 where: short stacking energy: -315.505 Base-Backbone interact. energy: -1.684 local terms energy: -325.639209 where: bonds (distance) C4'-P energy: -65.698 bonds (distance) P-C4' energy: -65.429 flat angles C4'-P-C4' energy: -66.901 flat angles P-C4'-P energy: -44.691 tors. eta vs tors. theta energy: -82.920 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1299.861213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.861213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.661213 (E_RNA) where: Base-Base interactions energy: -809.968 where: short stacking energy: -325.619 Base-Backbone interact. energy: -0.363 local terms energy: -311.330118 where: bonds (distance) C4'-P energy: -59.631 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -74.903 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -84.506 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1193.257950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.257950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.057950 (E_RNA) where: Base-Base interactions energy: -682.508 where: short stacking energy: -284.682 Base-Backbone interact. energy: -1.526 local terms energy: -331.024151 where: bonds (distance) C4'-P energy: -66.183 bonds (distance) P-C4' energy: -63.336 flat angles C4'-P-C4' energy: -70.323 flat angles P-C4'-P energy: -47.709 tors. eta vs tors. theta energy: -83.473 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1112.893134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.893134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.293134 (E_RNA) where: Base-Base interactions energy: -649.304 where: short stacking energy: -256.713 Base-Backbone interact. energy: -1.889 local terms energy: -287.100604 where: bonds (distance) C4'-P energy: -51.622 bonds (distance) P-C4' energy: -65.678 flat angles C4'-P-C4' energy: -63.799 flat angles P-C4'-P energy: -41.691 tors. eta vs tors. theta energy: -64.311 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1096.019103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.019103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.619103 (E_RNA) where: Base-Base interactions energy: -640.740 where: short stacking energy: -261.876 Base-Backbone interact. energy: -1.888 local terms energy: -276.991050 where: bonds (distance) C4'-P energy: -55.996 bonds (distance) P-C4' energy: -61.146 flat angles C4'-P-C4' energy: -62.823 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -62.493 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1052.960722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.960722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.760722 (E_RNA) where: Base-Base interactions energy: -606.012 where: short stacking energy: -266.828 Base-Backbone interact. energy: -0.125 local terms energy: -268.622823 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -64.820 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -73.152 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -1036.632195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.632195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.232195 (E_RNA) where: Base-Base interactions energy: -616.281 where: short stacking energy: -226.036 Base-Backbone interact. energy: 5.508 local terms energy: -249.458676 where: bonds (distance) C4'-P energy: -59.228 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -43.985 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -888.591864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.591864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.991864 (E_RNA) where: Base-Base interactions energy: -498.108 where: short stacking energy: -209.770 Base-Backbone interact. energy: -0.229 local terms energy: -242.654459 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -56.787 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 53182865 moves confirmed later: 58478016 all moves confirmed: 111660881 percent of confirmed moves: 13.957610 current total energy: -1322.860069 recalc. total energy: -1322.860069 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 60896847 moves confirmed later: 68733068 all moves confirmed: 129629915 percent of confirmed moves: 16.203739 current total energy: -1295.380821 recalc. total energy: -1295.380821 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 54062088 moves confirmed later: 59265675 all moves confirmed: 113327763 percent of confirmed moves: 14.165970 current total energy: -1212.818575 recalc. total energy: -1212.818575 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 56830128 moves confirmed later: 63034195 all moves confirmed: 119864323 percent of confirmed moves: 14.983040 current total energy: -1198.291381 recalc. total energy: -1198.291381 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 74943195 moves confirmed later: 86851728 all moves confirmed: 161794923 percent of confirmed moves: 20.224365 current total energy: -1102.161025 recalc. total energy: -1102.161025 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 62972826 moves confirmed later: 71270929 all moves confirmed: 134243755 percent of confirmed moves: 16.780469 current total energy: -1007.133765 recalc. total energy: -1007.133765 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 70647154 moves confirmed later: 81347271 all moves confirmed: 151994425 percent of confirmed moves: 18.999303 current total energy: -992.112387 recalc. total energy: -992.112387 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 79015320 moves confirmed later: 92611141 all moves confirmed: 171626461 percent of confirmed moves: 21.453308 current total energy: -936.968901 recalc. total energy: -936.968901 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 76415075 moves confirmed later: 89018259 all moves confirmed: 165433334 percent of confirmed moves: 20.679167 current total energy: -936.286824 recalc. total energy: -936.286824 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 56720996 moves confirmed later: 63110203 all moves confirmed: 119831199 percent of confirmed moves: 14.978900 current total energy: -769.312460 recalc. total energy: -769.312460 out arg RESULTS//1/seq2-squarna-aa3000db_01 Time of doing 8000000 iterations: 34042.880 seconds