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-ribonet2d-hard-b7933887/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-ribonet2d-hard-b7933887/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: _..............(((.(((((((........))))))).)))...((...((((((.(....)...))))))....))............................._ chain: 1: _............................((((........................................................))))................._ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 59, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 64 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: 31, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 30, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 29, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 28, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 91 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-ribonet2d-hard-b7933887/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-ribonet2d-hard-b7933887/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: _..............(((.(((((((........))))))).)))...((...((((((.(....)...))))))....))............................._ chain: 1: _............................((((........................................................))))................._ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 59, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 64 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: 31, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 30, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 29, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 28, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 91 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-ribonet2d-hard-b7933887/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-ribonet2d-hard-b7933887/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: _..............(((.(((((((........))))))).)))...((...((((((.(....)...))))))....))............................._ chain: 1: _............................((((........................................................))))................._ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 59, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 64 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: 31, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 30, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 29, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 28, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 91 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-ribonet2d-hard-b7933887/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-ribonet2d-hard-b7933887/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: _..............(((.(((((((........))))))).)))...((...((((((.(....)...))))))....))............................._ chain: 1: _............................((((........................................................))))................._ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 59, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 64 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: 31, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 30, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 29, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 28, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 91 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-ribonet2d-hard-b7933887/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-ribonet2d-hard-b7933887/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: _..............(((.(((((((........))))))).)))...((...((((((.(....)...))))))....))............................._ chain: 1: _............................((((........................................................))))................._ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 59, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 64 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: 31, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 30, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 29, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 28, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 91 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-ribonet2d-hard-b7933887/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-ribonet2d-hard-b7933887/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: _..............(((.(((((((........))))))).)))...((...((((((.(....)...))))))....))............................._ chain: 1: _............................((((........................................................))))................._ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 59, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 64 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: 31, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 30, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 29, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 28, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 91 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-ribonet2d-hard-b7933887/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-ribonet2d-hard-b7933887/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: _..............(((.(((((((........))))))).)))...((...((((((.(....)...))))))....))............................._ chain: 1: _............................((((........................................................))))................._ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 59, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 64 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: 31, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 30, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 29, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 28, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 91 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-ribonet2d-hard-b7933887/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-ribonet2d-hard-b7933887/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: _..............(((.(((((((........))))))).)))...((...((((((.(....)...))))))....))............................._ chain: 1: _............................((((........................................................))))................._ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 59, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 64 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: 31, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 30, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 29, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 28, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 91 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-ribonet2d-hard-b7933887/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-ribonet2d-hard-b7933887/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: _..............(((.(((((((........))))))).)))...((...((((((.(....)...))))))....))............................._ chain: 1: _............................((((........................................................))))................._ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 59, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 64 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: 31, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 30, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 29, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 28, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 91 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-ribonet2d-hard-b7933887/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-ribonet2d-hard-b7933887/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: _..............(((.(((((((........))))))).)))...((...((((((.(....)...))))))....))............................._ chain: 1: _............................((((........................................................))))................._ nucl1: 24, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 23, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 22, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 19, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 15, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 14, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 59, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 64 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: 31, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 30, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 29, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 28, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 91 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: 1411.318373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1411.318373 (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: 1848.088 (S_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: 1411.318373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1411.318373 (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: 1848.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 1411.318373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1411.318373 (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: 1848.088 (S_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: 1411.318373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1411.318373 (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: 1848.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 1411.318373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1411.318373 (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: 1848.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 1411.318373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1411.318373 (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: 1848.088 (S_DIST_RNA) chem. 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: 1411.318373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1411.318373 (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: 1848.088 (S_DIST_RNA) chem. 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: 1411.318373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1411.318373 (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: 1848.088 (S_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: 1411.318373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1411.318373 (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: 1848.088 (S_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: 1411.318373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1411.318373 (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: 1848.088 (S_DIST_RNA) chem. 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: -696.272763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.272763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.823140 (E_RNA) where: Base-Base interactions energy: -470.763 where: short stacking energy: -224.408 Base-Backbone interact. energy: -1.935 local terms energy: -289.124698 where: bonds (distance) C4'-P energy: -59.845 bonds (distance) P-C4' energy: -74.549 flat angles C4'-P-C4' energy: -65.612 flat angles P-C4'-P energy: -43.511 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 65.550 (S_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: -673.361636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.361636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.950765 (E_RNA) where: Base-Base interactions energy: -401.391 where: short stacking energy: -203.561 Base-Backbone interact. energy: -0.454 local terms energy: -291.106562 where: bonds (distance) C4'-P energy: -70.072 bonds (distance) P-C4' energy: -69.782 flat angles C4'-P-C4' energy: -62.199 flat angles P-C4'-P energy: -43.619 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 19.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -627.335846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.335846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.283402 (E_RNA) where: Base-Base interactions energy: -378.040 where: short stacking energy: -180.091 Base-Backbone interact. energy: -0.745 local terms energy: -269.498377 where: bonds (distance) C4'-P energy: -64.015 bonds (distance) P-C4' energy: -71.338 flat angles C4'-P-C4' energy: -53.687 flat angles P-C4'-P energy: -38.123 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 20.948 (S_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: -681.265902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.265902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.786849 (E_RNA) where: Base-Base interactions energy: -422.673 where: short stacking energy: -184.813 Base-Backbone interact. energy: -1.963 local terms energy: -274.150070 where: bonds (distance) C4'-P energy: -57.575 bonds (distance) P-C4' energy: -71.891 flat angles C4'-P-C4' energy: -58.594 flat angles P-C4'-P energy: -44.632 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 17.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -745.360803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.360803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.174021 (E_RNA) where: Base-Base interactions energy: -469.266 where: short stacking energy: -219.195 Base-Backbone interact. energy: 0.041 local terms energy: -279.948556 where: bonds (distance) C4'-P energy: -75.703 bonds (distance) P-C4' energy: -57.223 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -41.793 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -525.860839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.860839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.819975 (E_RNA) where: Base-Base interactions energy: -318.510 where: short stacking energy: -142.568 Base-Backbone interact. energy: -1.511 local terms energy: -225.798825 where: bonds (distance) C4'-P energy: -67.765 bonds (distance) P-C4' energy: -56.752 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -25.795 Dist. restrs. and SS energy: 19.959 (S_DIST_RNA) chem. 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: -565.643745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.643745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.280320 (E_RNA) where: Base-Base interactions energy: -375.242 where: short stacking energy: -163.053 Base-Backbone interact. energy: -0.386 local terms energy: -197.652269 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 7.637 (S_DIST_RNA) chem. 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: -527.628081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.628081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.364489 (E_RNA) where: Base-Base interactions energy: -322.693 where: short stacking energy: -156.134 Base-Backbone interact. energy: -1.747 local terms energy: -241.923886 where: bonds (distance) C4'-P energy: -64.911 bonds (distance) P-C4' energy: -58.158 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 38.736 (S_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: -572.151435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.151435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.266784 (E_RNA) where: Base-Base interactions energy: -371.015 where: short stacking energy: -158.505 Base-Backbone interact. energy: 0.124 local terms energy: -215.375295 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -56.412 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 14.115 (S_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: -474.824833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.824833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.395159 (E_RNA) where: Base-Base interactions energy: -298.238 where: short stacking energy: -114.839 Base-Backbone interact. energy: 1.049 local terms energy: -207.206473 where: bonds (distance) C4'-P energy: -55.642 bonds (distance) P-C4' energy: -63.748 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -7.614 Dist. restrs. and SS energy: 29.570 (S_DIST_RNA) chem. 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: -839.881346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.881346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.479899 (E_RNA) where: Base-Base interactions energy: -543.876 where: short stacking energy: -241.944 Base-Backbone interact. energy: -2.201 local terms energy: -310.403200 where: bonds (distance) C4'-P energy: -67.648 bonds (distance) P-C4' energy: -66.712 flat angles C4'-P-C4' energy: -61.145 flat angles P-C4'-P energy: -49.541 tors. eta vs tors. theta energy: -65.357 Dist. restrs. and SS energy: 16.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -729.050863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.050863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.827120 (E_RNA) where: Base-Base interactions energy: -462.449 where: short stacking energy: -215.589 Base-Backbone interact. energy: -1.909 local terms energy: -278.469326 where: bonds (distance) C4'-P energy: -57.782 bonds (distance) P-C4' energy: -70.310 flat angles C4'-P-C4' energy: -65.932 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 13.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -660.490382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.490382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.691663 (E_RNA) where: Base-Base interactions energy: -413.027 where: short stacking energy: -187.496 Base-Backbone interact. energy: -0.250 local terms energy: -261.414660 where: bonds (distance) C4'-P energy: -66.386 bonds (distance) P-C4' energy: -67.055 flat angles C4'-P-C4' energy: -65.960 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -31.811 Dist. restrs. and SS energy: 14.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -784.611204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.611204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.433995 (E_RNA) where: Base-Base interactions energy: -495.108 where: short stacking energy: -221.207 Base-Backbone interact. energy: 0.386 local terms energy: -292.712024 where: bonds (distance) C4'-P energy: -65.414 bonds (distance) P-C4' energy: -61.642 flat angles C4'-P-C4' energy: -64.488 flat angles P-C4'-P energy: -44.640 tors. eta vs tors. theta energy: -56.527 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -731.541079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.541079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.981649 (E_RNA) where: Base-Base interactions energy: -456.953 where: short stacking energy: -189.193 Base-Backbone interact. energy: -2.570 local terms energy: -283.458897 where: bonds (distance) C4'-P energy: -70.020 bonds (distance) P-C4' energy: -71.327 flat angles C4'-P-C4' energy: -61.766 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: 11.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -722.659922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.659922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.154329 (E_RNA) where: Base-Base interactions energy: -476.897 where: short stacking energy: -209.900 Base-Backbone interact. energy: -3.040 local terms energy: -257.216929 where: bonds (distance) C4'-P energy: -58.208 bonds (distance) P-C4' energy: -53.285 flat angles C4'-P-C4' energy: -59.069 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 14.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -594.132684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.132684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.573505 (E_RNA) where: Base-Base interactions energy: -369.906 where: short stacking energy: -152.585 Base-Backbone interact. energy: -2.956 local terms energy: -235.711256 where: bonds (distance) C4'-P energy: -57.278 bonds (distance) P-C4' energy: -68.287 flat angles C4'-P-C4' energy: -52.119 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 14.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -674.651799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.651799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.150284 (E_RNA) where: Base-Base interactions energy: -431.741 where: short stacking energy: -186.727 Base-Backbone interact. energy: 0.410 local terms energy: -249.819124 where: bonds (distance) C4'-P energy: -56.165 bonds (distance) P-C4' energy: -64.895 flat angles C4'-P-C4' energy: -57.936 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -630.262147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.262147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.643819 (E_RNA) where: Base-Base interactions energy: -397.665 where: short stacking energy: -158.665 Base-Backbone interact. energy: -2.023 local terms energy: -251.956039 where: bonds (distance) C4'-P energy: -55.320 bonds (distance) P-C4' energy: -61.478 flat angles C4'-P-C4' energy: -68.882 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 21.382 (S_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: -533.603439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.603439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.166619 (E_RNA) where: Base-Base interactions energy: -344.751 where: short stacking energy: -154.862 Base-Backbone interact. energy: -1.541 local terms energy: -204.874733 where: bonds (distance) C4'-P energy: -60.836 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 17.563 (S_DIST_RNA) chem. 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: -881.396058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.396058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.088415 (E_RNA) where: Base-Base interactions energy: -592.949 where: short stacking energy: -268.659 Base-Backbone interact. energy: -0.586 local terms energy: -294.553679 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -73.012 flat angles C4'-P-C4' energy: -74.014 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -58.240 Dist. restrs. and SS energy: 6.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -776.326287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.326287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.204939 (E_RNA) where: Base-Base interactions energy: -517.522 where: short stacking energy: -233.264 Base-Backbone interact. energy: -1.061 local terms energy: -271.621737 where: bonds (distance) C4'-P energy: -66.524 bonds (distance) P-C4' energy: -76.186 flat angles C4'-P-C4' energy: -52.919 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 13.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -900.815026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.815026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.327947 (E_RNA) where: Base-Base interactions energy: -574.931 where: short stacking energy: -263.043 Base-Backbone interact. energy: -2.066 local terms energy: -326.330550 where: bonds (distance) C4'-P energy: -68.629 bonds (distance) P-C4' energy: -72.569 flat angles C4'-P-C4' energy: -76.789 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -67.594 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -686.026285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.026285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.533104 (E_RNA) where: Base-Base interactions energy: -432.888 where: short stacking energy: -192.164 Base-Backbone interact. energy: -3.800 local terms energy: -265.844758 where: bonds (distance) C4'-P energy: -76.409 bonds (distance) P-C4' energy: -60.114 flat angles C4'-P-C4' energy: -67.489 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 16.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -748.109802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.109802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.639974 (E_RNA) where: Base-Base interactions energy: -489.634 where: short stacking energy: -215.064 Base-Backbone interact. energy: 0.502 local terms energy: -268.507737 where: bonds (distance) C4'-P energy: -66.759 bonds (distance) P-C4' energy: -60.938 flat angles C4'-P-C4' energy: -63.602 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 9.530 (S_DIST_RNA) chem. 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: -715.962751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.962751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.854279 (E_RNA) where: Base-Base interactions energy: -469.807 where: short stacking energy: -206.139 Base-Backbone interact. energy: -0.049 local terms energy: -249.998199 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -71.144 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -724.139453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.139453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.731573 (E_RNA) where: Base-Base interactions energy: -478.884 where: short stacking energy: -215.535 Base-Backbone interact. energy: -0.122 local terms energy: -253.725799 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -71.506 flat angles C4'-P-C4' energy: -57.345 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 8.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -548.831615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.831615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.854506 (E_RNA) where: Base-Base interactions energy: -347.799 where: short stacking energy: -165.398 Base-Backbone interact. energy: 2.980 local terms energy: -228.035415 where: bonds (distance) C4'-P energy: -62.187 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -62.264 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -23.157 Dist. restrs. and SS energy: 24.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -646.183392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.183392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.801330 (E_RNA) where: Base-Base interactions energy: -403.496 where: short stacking energy: -186.642 Base-Backbone interact. energy: -1.796 local terms energy: -251.509139 where: bonds (distance) C4'-P energy: -59.589 bonds (distance) P-C4' energy: -58.295 flat angles C4'-P-C4' energy: -59.369 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 10.618 (S_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: -591.333595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.333595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.884666 (E_RNA) where: Base-Base interactions energy: -370.134 where: short stacking energy: -156.477 Base-Backbone interact. energy: -0.413 local terms energy: -234.337822 where: bonds (distance) C4'-P energy: -64.003 bonds (distance) P-C4' energy: -56.514 flat angles C4'-P-C4' energy: -59.464 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 13.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -900.631753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.631753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.428421 (E_RNA) where: Base-Base interactions energy: -583.395 where: short stacking energy: -257.288 Base-Backbone interact. energy: -2.145 local terms energy: -318.887988 where: bonds (distance) C4'-P energy: -72.182 bonds (distance) P-C4' energy: -76.045 flat angles C4'-P-C4' energy: -69.145 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -62.756 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -916.929207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.929207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.374060 (E_RNA) where: Base-Base interactions energy: -582.771 where: short stacking energy: -270.940 Base-Backbone interact. energy: 0.130 local terms energy: -335.733040 where: bonds (distance) C4'-P energy: -68.623 bonds (distance) P-C4' energy: -69.246 flat angles C4'-P-C4' energy: -74.145 flat angles P-C4'-P energy: -47.811 tors. eta vs tors. theta energy: -75.908 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -755.994797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.994797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.407091 (E_RNA) where: Base-Base interactions energy: -500.134 where: short stacking energy: -233.385 Base-Backbone interact. energy: -1.437 local terms energy: -268.836076 where: bonds (distance) C4'-P energy: -62.608 bonds (distance) P-C4' energy: -63.574 flat angles C4'-P-C4' energy: -57.091 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -55.545 Dist. restrs. and SS energy: 14.412 (S_DIST_RNA) chem. 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: -826.125356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.125356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.099165 (E_RNA) where: Base-Base interactions energy: -531.993 where: short stacking energy: -244.809 Base-Backbone interact. energy: 1.505 local terms energy: -307.611255 where: bonds (distance) C4'-P energy: -67.809 bonds (distance) P-C4' energy: -70.498 flat angles C4'-P-C4' energy: -72.631 flat angles P-C4'-P energy: -45.977 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 11.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -703.407863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.407863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.774241 (E_RNA) where: Base-Base interactions energy: -457.779 where: short stacking energy: -188.347 Base-Backbone interact. energy: -2.291 local terms energy: -257.704173 where: bonds (distance) C4'-P energy: -58.334 bonds (distance) P-C4' energy: -71.356 flat angles C4'-P-C4' energy: -62.738 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 14.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -810.226410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.226410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.272739 (E_RNA) where: Base-Base interactions energy: -531.366 where: short stacking energy: -228.545 Base-Backbone interact. energy: -1.462 local terms energy: -280.444814 where: bonds (distance) C4'-P energy: -60.792 bonds (distance) P-C4' energy: -52.813 flat angles C4'-P-C4' energy: -69.740 flat angles P-C4'-P energy: -46.905 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. 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: -753.413864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.413864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.564123 (E_RNA) where: Base-Base interactions energy: -498.809 where: short stacking energy: -211.183 Base-Backbone interact. energy: -1.754 local terms energy: -262.000987 where: bonds (distance) C4'-P energy: -62.441 bonds (distance) P-C4' energy: -62.667 flat angles C4'-P-C4' energy: -54.425 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 9.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -737.193555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.193555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.701666 (E_RNA) where: Base-Base interactions energy: -511.820 where: short stacking energy: -215.387 Base-Backbone interact. energy: 2.335 local terms energy: -232.216267 where: bonds (distance) C4'-P energy: -54.202 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -58.456 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -564.138417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.138417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.411847 (E_RNA) where: Base-Base interactions energy: -366.408 where: short stacking energy: -154.268 Base-Backbone interact. energy: 2.858 local terms energy: -209.861772 where: bonds (distance) C4'-P energy: -55.865 bonds (distance) P-C4' energy: -54.550 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -26.857 Dist. restrs. and SS energy: 9.273 (S_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: -588.268367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.268367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.309876 (E_RNA) where: Base-Base interactions energy: -378.538 where: short stacking energy: -171.980 Base-Backbone interact. energy: 1.003 local terms energy: -220.775758 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -59.818 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 10.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -955.314689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.314689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.354319 (E_RNA) where: Base-Base interactions energy: -618.717 where: short stacking energy: -294.089 Base-Backbone interact. energy: -0.873 local terms energy: -338.764889 where: bonds (distance) C4'-P energy: -61.880 bonds (distance) P-C4' energy: -75.364 flat angles C4'-P-C4' energy: -78.774 flat angles P-C4'-P energy: -44.178 tors. eta vs tors. theta energy: -78.568 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -859.448290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.448290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.193715 (E_RNA) where: Base-Base interactions energy: -550.950 where: short stacking energy: -249.766 Base-Backbone interact. energy: -3.525 local terms energy: -307.718823 where: bonds (distance) C4'-P energy: -67.110 bonds (distance) P-C4' energy: -72.376 flat angles C4'-P-C4' energy: -73.383 flat angles P-C4'-P energy: -42.029 tors. eta vs tors. theta energy: -52.820 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. 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: -865.170548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.170548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.934851 (E_RNA) where: Base-Base interactions energy: -550.432 where: short stacking energy: -269.602 Base-Backbone interact. energy: 0.638 local terms energy: -323.140602 where: bonds (distance) C4'-P energy: -62.661 bonds (distance) P-C4' energy: -69.799 flat angles C4'-P-C4' energy: -76.508 flat angles P-C4'-P energy: -41.734 tors. eta vs tors. theta energy: -72.439 Dist. restrs. and SS energy: 7.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -685.213049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.213049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.089752 (E_RNA) where: Base-Base interactions energy: -442.586 where: short stacking energy: -206.461 Base-Backbone interact. energy: -1.382 local terms energy: -253.121991 where: bonds (distance) C4'-P energy: -54.905 bonds (distance) P-C4' energy: -64.216 flat angles C4'-P-C4' energy: -59.484 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 11.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -890.234948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.234948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.839540 (E_RNA) where: Base-Base interactions energy: -588.109 where: short stacking energy: -269.492 Base-Backbone interact. energy: -1.188 local terms energy: -303.542446 where: bonds (distance) C4'-P energy: -61.641 bonds (distance) P-C4' energy: -52.382 flat angles C4'-P-C4' energy: -68.387 flat angles P-C4'-P energy: -49.932 tors. eta vs tors. theta energy: -71.200 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -789.611608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.611608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.034709 (E_RNA) where: Base-Base interactions energy: -503.946 where: short stacking energy: -218.010 Base-Backbone interact. energy: -3.621 local terms energy: -285.468065 where: bonds (distance) C4'-P energy: -64.972 bonds (distance) P-C4' energy: -63.289 flat angles C4'-P-C4' energy: -57.305 flat angles P-C4'-P energy: -46.204 tors. eta vs tors. theta energy: -53.698 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -774.666629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.666629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.300272 (E_RNA) where: Base-Base interactions energy: -529.531 where: short stacking energy: -214.105 Base-Backbone interact. energy: -0.522 local terms energy: -248.247293 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -63.706 flat angles C4'-P-C4' energy: -72.622 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -715.848116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.848116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.489232 (E_RNA) where: Base-Base interactions energy: -466.865 where: short stacking energy: -202.003 Base-Backbone interact. energy: 1.282 local terms energy: -260.906109 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -59.019 flat angles C4'-P-C4' energy: -65.386 flat angles P-C4'-P energy: -46.327 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 10.641 (S_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: -600.843857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.843857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.267246 (E_RNA) where: Base-Base interactions energy: -375.734 where: short stacking energy: -141.751 Base-Backbone interact. energy: -1.892 local terms energy: -230.641352 where: bonds (distance) C4'-P energy: -61.286 bonds (distance) P-C4' energy: -60.197 flat angles C4'-P-C4' energy: -55.251 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 7.423 (S_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: 6 Temperature: 1.350000 Total energy: -580.346300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.346300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.924584 (E_RNA) where: Base-Base interactions energy: -370.263 where: short stacking energy: -165.416 Base-Backbone interact. energy: -3.267 local terms energy: -226.394816 where: bonds (distance) C4'-P energy: -55.257 bonds (distance) P-C4' energy: -66.041 flat angles C4'-P-C4' energy: -53.844 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 19.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -965.294072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.294072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.308356 (E_RNA) where: Base-Base interactions energy: -626.655 where: short stacking energy: -290.343 Base-Backbone interact. energy: -0.713 local terms energy: -339.941031 where: bonds (distance) C4'-P energy: -72.416 bonds (distance) P-C4' energy: -72.360 flat angles C4'-P-C4' energy: -66.622 flat angles P-C4'-P energy: -52.479 tors. eta vs tors. theta energy: -76.063 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -910.326707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.326707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.656156 (E_RNA) where: Base-Base interactions energy: -589.334 where: short stacking energy: -278.360 Base-Backbone interact. energy: -0.736 local terms energy: -326.586434 where: bonds (distance) C4'-P energy: -72.845 bonds (distance) P-C4' energy: -76.166 flat angles C4'-P-C4' energy: -62.583 flat angles P-C4'-P energy: -44.939 tors. eta vs tors. theta energy: -70.053 Dist. restrs. and SS energy: 6.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -850.062630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.062630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.181511 (E_RNA) where: Base-Base interactions energy: -574.433 where: short stacking energy: -243.811 Base-Backbone interact. energy: -0.758 local terms energy: -278.990492 where: bonds (distance) C4'-P energy: -59.665 bonds (distance) P-C4' energy: -59.798 flat angles C4'-P-C4' energy: -62.762 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -59.924 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -924.057885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.057885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.926357 (E_RNA) where: Base-Base interactions energy: -630.560 where: short stacking energy: -277.257 Base-Backbone interact. energy: -2.098 local terms energy: -298.268901 where: bonds (distance) C4'-P energy: -53.651 bonds (distance) P-C4' energy: -72.037 flat angles C4'-P-C4' energy: -59.388 flat angles P-C4'-P energy: -38.745 tors. eta vs tors. theta energy: -74.447 Dist. restrs. and SS energy: 6.868 (S_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: -683.544174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.544174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.654590 (E_RNA) where: Base-Base interactions energy: -431.937 where: short stacking energy: -201.387 Base-Backbone interact. energy: -1.706 local terms energy: -264.011033 where: bonds (distance) C4'-P energy: -66.203 bonds (distance) P-C4' energy: -72.674 flat angles C4'-P-C4' energy: -57.386 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 14.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -811.680210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.680210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.277905 (E_RNA) where: Base-Base interactions energy: -522.195 where: short stacking energy: -231.649 Base-Backbone interact. energy: 0.114 local terms energy: -292.196807 where: bonds (distance) C4'-P energy: -67.189 bonds (distance) P-C4' energy: -66.739 flat angles C4'-P-C4' energy: -66.392 flat angles P-C4'-P energy: -37.866 tors. eta vs tors. theta energy: -54.011 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -798.032002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.032002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.196204 (E_RNA) where: Base-Base interactions energy: -562.894 where: short stacking energy: -225.253 Base-Backbone interact. energy: 1.553 local terms energy: -238.855391 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -58.740 flat angles C4'-P-C4' energy: -62.917 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. 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: -739.728309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.728309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.776399 (E_RNA) where: Base-Base interactions energy: -471.362 where: short stacking energy: -205.581 Base-Backbone interact. energy: -0.131 local terms energy: -276.283664 where: bonds (distance) C4'-P energy: -55.011 bonds (distance) P-C4' energy: -69.736 flat angles C4'-P-C4' energy: -62.794 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -55.347 Dist. restrs. and SS energy: 8.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -633.040580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.040580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.226169 (E_RNA) where: Base-Base interactions energy: -422.244 where: short stacking energy: -177.537 Base-Backbone interact. energy: -3.114 local terms energy: -217.868215 where: bonds (distance) C4'-P energy: -57.750 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -55.271 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 10.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -611.805374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.805374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.992719 (E_RNA) where: Base-Base interactions energy: -386.575 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.720 local terms energy: -234.698100 where: bonds (distance) C4'-P energy: -53.674 bonds (distance) P-C4' energy: -65.416 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -27.195 Dist. restrs. and SS energy: 10.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -944.816233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.816233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.280041 (E_RNA) where: Base-Base interactions energy: -605.995 where: short stacking energy: -280.389 Base-Backbone interact. energy: -0.581 local terms energy: -340.704120 where: bonds (distance) C4'-P energy: -60.956 bonds (distance) P-C4' energy: -81.495 flat angles C4'-P-C4' energy: -70.300 flat angles P-C4'-P energy: -50.722 tors. eta vs tors. theta energy: -77.231 Dist. restrs. and SS energy: 2.464 (S_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: 8 Temperature: 0.950000 Total energy: -937.425453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.425453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.460627 (E_RNA) where: Base-Base interactions energy: -622.825 where: short stacking energy: -283.265 Base-Backbone interact. energy: -0.867 local terms energy: -322.768740 where: bonds (distance) C4'-P energy: -65.698 bonds (distance) P-C4' energy: -66.670 flat angles C4'-P-C4' energy: -69.239 flat angles P-C4'-P energy: -42.242 tors. eta vs tors. theta energy: -78.919 Dist. restrs. and SS energy: 9.035 (S_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: 8 Temperature: 1.000000 Total energy: -970.358735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.358735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.074962 (E_RNA) where: Base-Base interactions energy: -653.666 where: short stacking energy: -264.211 Base-Backbone interact. energy: -1.500 local terms energy: -318.909255 where: bonds (distance) C4'-P energy: -58.998 bonds (distance) P-C4' energy: -68.212 flat angles C4'-P-C4' energy: -63.514 flat angles P-C4'-P energy: -51.741 tors. eta vs tors. theta energy: -76.444 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -851.915059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.915059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.923683 (E_RNA) where: Base-Base interactions energy: -564.325 where: short stacking energy: -219.114 Base-Backbone interact. energy: -1.203 local terms energy: -292.395995 where: bonds (distance) C4'-P energy: -71.331 bonds (distance) P-C4' energy: -66.314 flat angles C4'-P-C4' energy: -65.595 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -57.761 Dist. restrs. and SS energy: 6.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -838.046322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.046322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.646201 (E_RNA) where: Base-Base interactions energy: -567.101 where: short stacking energy: -238.438 Base-Backbone interact. energy: -0.454 local terms energy: -272.091386 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -65.341 flat angles C4'-P-C4' energy: -60.155 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -54.542 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. 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: -691.322327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.322327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.087067 (E_RNA) where: Base-Base interactions energy: -428.153 where: short stacking energy: -182.303 Base-Backbone interact. energy: -2.159 local terms energy: -275.775366 where: bonds (distance) C4'-P energy: -60.015 bonds (distance) P-C4' energy: -67.267 flat angles C4'-P-C4' energy: -66.032 flat angles P-C4'-P energy: -46.760 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 14.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -770.497469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.497469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.999190 (E_RNA) where: Base-Base interactions energy: -493.485 where: short stacking energy: -197.217 Base-Backbone interact. energy: 0.366 local terms energy: -282.880636 where: bonds (distance) C4'-P energy: -67.925 bonds (distance) P-C4' energy: -62.547 flat angles C4'-P-C4' energy: -59.769 flat angles P-C4'-P energy: -43.891 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -735.514475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.514475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.746273 (E_RNA) where: Base-Base interactions energy: -512.614 where: short stacking energy: -190.812 Base-Backbone interact. energy: -0.999 local terms energy: -228.132884 where: bonds (distance) C4'-P energy: -62.413 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: 6.232 (S_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: 8 Temperature: 1.300000 Total energy: -687.282119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.282119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.223771 (E_RNA) where: Base-Base interactions energy: -449.768 where: short stacking energy: -210.608 Base-Backbone interact. energy: 0.729 local terms energy: -249.184778 where: bonds (distance) C4'-P energy: -55.785 bonds (distance) P-C4' energy: -63.758 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 10.942 (S_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: -633.615981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.615981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.112790 (E_RNA) where: Base-Base interactions energy: -423.432 where: short stacking energy: -173.429 Base-Backbone interact. energy: 2.265 local terms energy: -221.945912 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -62.767 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -24.865 Dist. restrs. and SS energy: 9.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -963.327313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.327313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.827523 (E_RNA) where: Base-Base interactions energy: -626.505 where: short stacking energy: -291.348 Base-Backbone interact. energy: -2.068 local terms energy: -337.254069 where: bonds (distance) C4'-P energy: -66.453 bonds (distance) P-C4' energy: -68.645 flat angles C4'-P-C4' energy: -68.679 flat angles P-C4'-P energy: -56.693 tors. eta vs tors. theta energy: -76.783 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -987.669568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.669568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.155840 (E_RNA) where: Base-Base interactions energy: -652.398 where: short stacking energy: -296.640 Base-Backbone interact. energy: -3.777 local terms energy: -336.980830 where: bonds (distance) C4'-P energy: -66.474 bonds (distance) P-C4' energy: -63.343 flat angles C4'-P-C4' energy: -76.197 flat angles P-C4'-P energy: -49.512 tors. eta vs tors. theta energy: -81.455 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -917.245043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.245043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.095810 (E_RNA) where: Base-Base interactions energy: -606.182 where: short stacking energy: -278.199 Base-Backbone interact. energy: -0.935 local terms energy: -318.978816 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -67.252 flat angles C4'-P-C4' energy: -71.393 flat angles P-C4'-P energy: -52.399 tors. eta vs tors. theta energy: -71.479 Dist. restrs. and SS energy: 8.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -813.549180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.549180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.609733 (E_RNA) where: Base-Base interactions energy: -517.551 where: short stacking energy: -225.504 Base-Backbone interact. energy: -2.240 local terms energy: -296.818863 where: bonds (distance) C4'-P energy: -49.174 bonds (distance) P-C4' energy: -72.800 flat angles C4'-P-C4' energy: -72.398 flat angles P-C4'-P energy: -57.253 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -821.909481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.909481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.722517 (E_RNA) where: Base-Base interactions energy: -560.490 where: short stacking energy: -244.472 Base-Backbone interact. energy: -2.275 local terms energy: -265.957823 where: bonds (distance) C4'-P energy: -58.029 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -62.630 flat angles P-C4'-P energy: -42.883 tors. eta vs tors. theta energy: -55.626 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -823.184317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.184317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.342619 (E_RNA) where: Base-Base interactions energy: -547.031 where: short stacking energy: -246.030 Base-Backbone interact. energy: 0.483 local terms energy: -279.794286 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -67.698 flat angles C4'-P-C4' energy: -64.372 flat angles P-C4'-P energy: -38.954 tors. eta vs tors. theta energy: -58.098 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -643.192584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.192584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.153574 (E_RNA) where: Base-Base interactions energy: -409.057 where: short stacking energy: -191.975 Base-Backbone interact. energy: -1.415 local terms energy: -250.681457 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -65.054 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -47.088 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 17.961 (S_DIST_RNA) chem. 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: -771.955536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.955536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.299950 (E_RNA) where: Base-Base interactions energy: -512.244 where: short stacking energy: -223.006 Base-Backbone interact. energy: -0.038 local terms energy: -267.017721 where: bonds (distance) C4'-P energy: -65.145 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -55.507 flat angles P-C4'-P energy: -39.019 tors. eta vs tors. theta energy: -53.926 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -678.037721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.037721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.562779 (E_RNA) where: Base-Base interactions energy: -436.557 where: short stacking energy: -200.107 Base-Backbone interact. energy: 4.111 local terms energy: -254.117084 where: bonds (distance) C4'-P energy: -48.493 bonds (distance) P-C4' energy: -63.709 flat angles C4'-P-C4' energy: -61.225 flat angles P-C4'-P energy: -40.429 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 8.525 (S_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: -628.125357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.125357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.456597 (E_RNA) where: Base-Base interactions energy: -392.428 where: short stacking energy: -162.053 Base-Backbone interact. energy: 0.677 local terms energy: -243.705740 where: bonds (distance) C4'-P energy: -58.893 bonds (distance) P-C4' energy: -63.609 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 7.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1021.870003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.870003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.935779 (E_RNA) where: Base-Base interactions energy: -677.861 where: short stacking energy: -308.779 Base-Backbone interact. energy: -2.549 local terms energy: -342.525793 where: bonds (distance) C4'-P energy: -69.931 bonds (distance) P-C4' energy: -64.767 flat angles C4'-P-C4' energy: -69.145 flat angles P-C4'-P energy: -50.258 tors. eta vs tors. theta energy: -88.426 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -938.971183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.971183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.314103 (E_RNA) where: Base-Base interactions energy: -604.480 where: short stacking energy: -294.703 Base-Backbone interact. energy: -1.310 local terms energy: -334.524036 where: bonds (distance) C4'-P energy: -68.295 bonds (distance) P-C4' energy: -74.591 flat angles C4'-P-C4' energy: -68.267 flat angles P-C4'-P energy: -44.267 tors. eta vs tors. theta energy: -79.103 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -878.920187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.920187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.121390 (E_RNA) where: Base-Base interactions energy: -563.342 where: short stacking energy: -265.457 Base-Backbone interact. energy: -4.525 local terms energy: -319.254474 where: bonds (distance) C4'-P energy: -59.330 bonds (distance) P-C4' energy: -73.423 flat angles C4'-P-C4' energy: -65.133 flat angles P-C4'-P energy: -49.187 tors. eta vs tors. theta energy: -72.182 Dist. restrs. and SS energy: 8.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -870.145452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.145452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.437235 (E_RNA) where: Base-Base interactions energy: -561.070 where: short stacking energy: -255.596 Base-Backbone interact. energy: -1.789 local terms energy: -310.577980 where: bonds (distance) C4'-P energy: -65.160 bonds (distance) P-C4' energy: -65.327 flat angles C4'-P-C4' energy: -71.065 flat angles P-C4'-P energy: -50.793 tors. eta vs tors. theta energy: -58.233 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -875.785871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.785871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.897419 (E_RNA) where: Base-Base interactions energy: -563.345 where: short stacking energy: -261.602 Base-Backbone interact. energy: -1.892 local terms energy: -313.660767 where: bonds (distance) C4'-P energy: -59.635 bonds (distance) P-C4' energy: -67.402 flat angles C4'-P-C4' energy: -69.056 flat angles P-C4'-P energy: -51.890 tors. eta vs tors. theta energy: -65.678 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -788.029852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.029852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.641128 (E_RNA) where: Base-Base interactions energy: -528.049 where: short stacking energy: -217.968 Base-Backbone interact. energy: -1.378 local terms energy: -267.214217 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -64.816 flat angles C4'-P-C4' energy: -65.672 flat angles P-C4'-P energy: -42.256 tors. eta vs tors. theta energy: -42.987 Dist. restrs. and SS energy: 8.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -821.457721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.457721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.411082 (E_RNA) where: Base-Base interactions energy: -562.591 where: short stacking energy: -233.339 Base-Backbone interact. energy: 5.398 local terms energy: -268.217669 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -67.933 flat angles C4'-P-C4' energy: -64.703 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -611.663829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.663829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.929122 (E_RNA) where: Base-Base interactions energy: -389.163 where: short stacking energy: -181.526 Base-Backbone interact. energy: 1.108 local terms energy: -238.874544 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -67.173 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 15.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -688.128812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.128812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.591761 (E_RNA) where: Base-Base interactions energy: -452.048 where: short stacking energy: -208.288 Base-Backbone interact. energy: 0.781 local terms energy: -248.325281 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -60.550 flat angles C4'-P-C4' energy: -64.891 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 11.463 (S_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: -630.590439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.590439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.034039 (E_RNA) where: Base-Base interactions energy: -409.711 where: short stacking energy: -167.781 Base-Backbone interact. energy: -1.177 local terms energy: -227.146079 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -57.538 flat angles C4'-P-C4' energy: -55.391 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: 7.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1036.914569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.914569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.505030 (E_RNA) where: Base-Base interactions energy: -699.211 where: short stacking energy: -300.633 Base-Backbone interact. energy: -2.615 local terms energy: -338.679372 where: bonds (distance) C4'-P energy: -69.723 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -72.655 flat angles P-C4'-P energy: -55.928 tors. eta vs tors. theta energy: -83.219 Dist. restrs. and SS energy: 3.590 (S_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: 11 Temperature: 0.950000 Total energy: -950.921273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.921273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.274554 (E_RNA) where: Base-Base interactions energy: -610.375 where: short stacking energy: -301.987 Base-Backbone interact. energy: -3.487 local terms energy: -339.413174 where: bonds (distance) C4'-P energy: -65.391 bonds (distance) P-C4' energy: -72.263 flat angles C4'-P-C4' energy: -74.742 flat angles P-C4'-P energy: -44.999 tors. eta vs tors. theta energy: -82.018 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -887.207888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.207888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.056233 (E_RNA) where: Base-Base interactions energy: -590.773 where: short stacking energy: -267.579 Base-Backbone interact. energy: -0.047 local terms energy: -305.236961 where: bonds (distance) C4'-P energy: -67.014 bonds (distance) P-C4' energy: -67.931 flat angles C4'-P-C4' energy: -64.931 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -65.178 Dist. restrs. and SS energy: 8.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -835.676971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.676971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.015239 (E_RNA) where: Base-Base interactions energy: -548.737 where: short stacking energy: -240.922 Base-Backbone interact. energy: 1.027 local terms energy: -294.305560 where: bonds (distance) C4'-P energy: -62.683 bonds (distance) P-C4' energy: -78.590 flat angles C4'-P-C4' energy: -66.575 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -52.848 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -875.144592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.144592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.171953 (E_RNA) where: Base-Base interactions energy: -562.152 where: short stacking energy: -236.592 Base-Backbone interact. energy: 0.638 local terms energy: -318.658054 where: bonds (distance) C4'-P energy: -64.443 bonds (distance) P-C4' energy: -69.873 flat angles C4'-P-C4' energy: -73.104 flat angles P-C4'-P energy: -43.348 tors. eta vs tors. theta energy: -67.890 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -859.624787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.624787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.398113 (E_RNA) where: Base-Base interactions energy: -593.855 where: short stacking energy: -254.298 Base-Backbone interact. energy: -0.608 local terms energy: -274.934946 where: bonds (distance) C4'-P energy: -65.723 bonds (distance) P-C4' energy: -61.396 flat angles C4'-P-C4' energy: -62.405 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -57.517 Dist. restrs. and SS energy: 9.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -847.434835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.434835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.162309 (E_RNA) where: Base-Base interactions energy: -566.106 where: short stacking energy: -246.589 Base-Backbone interact. energy: 1.263 local terms energy: -293.319495 where: bonds (distance) C4'-P energy: -55.544 bonds (distance) P-C4' energy: -71.903 flat angles C4'-P-C4' energy: -59.795 flat angles P-C4'-P energy: -45.867 tors. eta vs tors. theta energy: -60.211 Dist. restrs. and SS energy: 10.727 (S_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: 11 Temperature: 1.250000 Total energy: -712.042602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.042602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.389952 (E_RNA) where: Base-Base interactions energy: -453.044 where: short stacking energy: -204.821 Base-Backbone interact. energy: 1.488 local terms energy: -267.834196 where: bonds (distance) C4'-P energy: -59.951 bonds (distance) P-C4' energy: -69.162 flat angles C4'-P-C4' energy: -58.469 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: 7.347 (S_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: 11 Temperature: 1.300000 Total energy: -581.660657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.660657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.119405 (E_RNA) where: Base-Base interactions energy: -368.799 where: short stacking energy: -165.571 Base-Backbone interact. energy: -1.194 local terms energy: -232.126530 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: 20.459 (S_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: -659.448917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.448917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.802442 (E_RNA) where: Base-Base interactions energy: -453.921 where: short stacking energy: -193.842 Base-Backbone interact. energy: -0.650 local terms energy: -211.231494 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -62.609 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: 6.354 (S_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: -1083.543021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.543021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.247165 (E_RNA) where: Base-Base interactions energy: -730.836 where: short stacking energy: -301.498 Base-Backbone interact. energy: -0.182 local terms energy: -353.229713 where: bonds (distance) C4'-P energy: -66.428 bonds (distance) P-C4' energy: -81.437 flat angles C4'-P-C4' energy: -71.761 flat angles P-C4'-P energy: -54.688 tors. eta vs tors. theta energy: -78.916 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -951.803962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.803962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.205632 (E_RNA) where: Base-Base interactions energy: -624.068 where: short stacking energy: -289.399 Base-Backbone interact. energy: 0.425 local terms energy: -332.562679 where: bonds (distance) C4'-P energy: -68.480 bonds (distance) P-C4' energy: -72.334 flat angles C4'-P-C4' energy: -71.850 flat angles P-C4'-P energy: -53.564 tors. eta vs tors. theta energy: -66.334 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -921.114361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.114361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.061700 (E_RNA) where: Base-Base interactions energy: -595.175 where: short stacking energy: -276.456 Base-Backbone interact. energy: -1.605 local terms energy: -330.282153 where: bonds (distance) C4'-P energy: -70.136 bonds (distance) P-C4' energy: -67.862 flat angles C4'-P-C4' energy: -73.004 flat angles P-C4'-P energy: -43.693 tors. eta vs tors. theta energy: -75.588 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -891.249843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.249843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.070521 (E_RNA) where: Base-Base interactions energy: -593.145 where: short stacking energy: -254.651 Base-Backbone interact. energy: -3.963 local terms energy: -298.962919 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -68.742 flat angles C4'-P-C4' energy: -62.357 flat angles P-C4'-P energy: -49.449 tors. eta vs tors. theta energy: -64.114 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -924.806283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.806283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.520957 (E_RNA) where: Base-Base interactions energy: -638.777 where: short stacking energy: -261.273 Base-Backbone interact. energy: 1.380 local terms energy: -288.124123 where: bonds (distance) C4'-P energy: -65.653 bonds (distance) P-C4' energy: -58.822 flat angles C4'-P-C4' energy: -56.438 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -58.948 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -854.390740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.390740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.637976 (E_RNA) where: Base-Base interactions energy: -555.795 where: short stacking energy: -244.916 Base-Backbone interact. energy: -1.504 local terms energy: -302.338847 where: bonds (distance) C4'-P energy: -58.575 bonds (distance) P-C4' energy: -67.566 flat angles C4'-P-C4' energy: -65.066 flat angles P-C4'-P energy: -47.378 tors. eta vs tors. theta energy: -63.754 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -815.491988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.491988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.402894 (E_RNA) where: Base-Base interactions energy: -554.404 where: short stacking energy: -218.627 Base-Backbone interact. energy: -0.323 local terms energy: -269.675223 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -68.182 flat angles C4'-P-C4' energy: -59.164 flat angles P-C4'-P energy: -45.882 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 8.911 (S_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: 12 Temperature: 1.250000 Total energy: -770.082482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.082482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.171616 (E_RNA) where: Base-Base interactions energy: -496.738 where: short stacking energy: -203.935 Base-Backbone interact. energy: 0.206 local terms energy: -274.639254 where: bonds (distance) C4'-P energy: -61.086 bonds (distance) P-C4' energy: -54.130 flat angles C4'-P-C4' energy: -66.576 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -58.924 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -656.914495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.914495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.483691 (E_RNA) where: Base-Base interactions energy: -429.585 where: short stacking energy: -172.528 Base-Backbone interact. energy: 0.944 local terms energy: -233.842159 where: bonds (distance) C4'-P energy: -54.405 bonds (distance) P-C4' energy: -64.766 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -579.544227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.544227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.172224 (E_RNA) where: Base-Base interactions energy: -386.482 where: short stacking energy: -150.867 Base-Backbone interact. energy: -0.053 local terms energy: -206.637152 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -57.402 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 13.628 (S_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: -1069.915252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.915252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.270563 (E_RNA) where: Base-Base interactions energy: -737.024 where: short stacking energy: -305.085 Base-Backbone interact. energy: -2.877 local terms energy: -331.369660 where: bonds (distance) C4'-P energy: -62.548 bonds (distance) P-C4' energy: -68.941 flat angles C4'-P-C4' energy: -74.452 flat angles P-C4'-P energy: -48.428 tors. eta vs tors. theta energy: -77.000 Dist. restrs. and SS energy: 1.355 (S_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: 13 Temperature: 0.950000 Total energy: -941.153493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.153493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.477318 (E_RNA) where: Base-Base interactions energy: -617.578 where: short stacking energy: -282.449 Base-Backbone interact. energy: 0.949 local terms energy: -325.848916 where: bonds (distance) C4'-P energy: -63.836 bonds (distance) P-C4' energy: -62.712 flat angles C4'-P-C4' energy: -73.444 flat angles P-C4'-P energy: -55.150 tors. eta vs tors. theta energy: -70.707 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. 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: -912.408065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.408065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.783199 (E_RNA) where: Base-Base interactions energy: -630.987 where: short stacking energy: -281.652 Base-Backbone interact. energy: -2.756 local terms energy: -290.040442 where: bonds (distance) C4'-P energy: -58.514 bonds (distance) P-C4' energy: -74.117 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -65.636 Dist. restrs. and SS energy: 11.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -974.164684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.164684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.416158 (E_RNA) where: Base-Base interactions energy: -648.199 where: short stacking energy: -282.309 Base-Backbone interact. energy: 1.212 local terms energy: -328.429312 where: bonds (distance) C4'-P energy: -67.812 bonds (distance) P-C4' energy: -61.047 flat angles C4'-P-C4' energy: -66.446 flat angles P-C4'-P energy: -55.821 tors. eta vs tors. theta energy: -77.304 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -847.793313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.793313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.972161 (E_RNA) where: Base-Base interactions energy: -570.317 where: short stacking energy: -241.422 Base-Backbone interact. energy: -1.683 local terms energy: -285.971241 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -62.250 flat angles C4'-P-C4' energy: -73.383 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -57.526 Dist. restrs. and SS energy: 10.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -880.454023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.454023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.819371 (E_RNA) where: Base-Base interactions energy: -580.086 where: short stacking energy: -251.338 Base-Backbone interact. energy: -0.932 local terms energy: -301.801007 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -66.089 flat angles C4'-P-C4' energy: -66.109 flat angles P-C4'-P energy: -53.399 tors. eta vs tors. theta energy: -68.489 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. 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: -789.243104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.243104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.271702 (E_RNA) where: Base-Base interactions energy: -541.518 where: short stacking energy: -225.180 Base-Backbone interact. energy: 0.151 local terms energy: -255.904824 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -62.714 flat angles C4'-P-C4' energy: -61.509 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -53.297 Dist. restrs. and SS energy: 8.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -746.679140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.679140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.713994 (E_RNA) where: Base-Base interactions energy: -491.730 where: short stacking energy: -210.653 Base-Backbone interact. energy: -1.484 local terms energy: -259.500760 where: bonds (distance) C4'-P energy: -60.038 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -40.209 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 6.035 (S_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: 13 Temperature: 1.300000 Total energy: -677.681237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.681237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.090280 (E_RNA) where: Base-Base interactions energy: -459.527 where: short stacking energy: -192.770 Base-Backbone interact. energy: 0.666 local terms energy: -222.229785 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -59.989 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -31.746 Dist. restrs. and SS energy: 3.409 (S_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: 13 Temperature: 1.350000 Total energy: -601.101863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.101863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.029119 (E_RNA) where: Base-Base interactions energy: -401.487 where: short stacking energy: -165.974 Base-Backbone interact. energy: -3.489 local terms energy: -214.053671 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -61.685 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 17.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1081.636847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.636847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.770167 (E_RNA) where: Base-Base interactions energy: -747.602 where: short stacking energy: -301.943 Base-Backbone interact. energy: -1.744 local terms energy: -345.425010 where: bonds (distance) C4'-P energy: -73.675 bonds (distance) P-C4' energy: -67.744 flat angles C4'-P-C4' energy: -75.078 flat angles P-C4'-P energy: -47.198 tors. eta vs tors. theta energy: -81.730 Dist. restrs. and SS energy: 13.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -972.172146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.172146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.652260 (E_RNA) where: Base-Base interactions energy: -641.186 where: short stacking energy: -275.359 Base-Backbone interact. energy: -2.013 local terms energy: -329.453216 where: bonds (distance) C4'-P energy: -66.785 bonds (distance) P-C4' energy: -67.575 flat angles C4'-P-C4' energy: -78.530 flat angles P-C4'-P energy: -40.189 tors. eta vs tors. theta energy: -76.374 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1035.457899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.457899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.584524 (E_RNA) where: Base-Base interactions energy: -687.851 where: short stacking energy: -303.783 Base-Backbone interact. energy: 0.793 local terms energy: -350.527139 where: bonds (distance) C4'-P energy: -68.507 bonds (distance) P-C4' energy: -62.136 flat angles C4'-P-C4' energy: -81.091 flat angles P-C4'-P energy: -49.836 tors. eta vs tors. theta energy: -88.956 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -917.118314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.118314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.257529 (E_RNA) where: Base-Base interactions energy: -620.732 where: short stacking energy: -271.955 Base-Backbone interact. energy: 0.004 local terms energy: -304.529646 where: bonds (distance) C4'-P energy: -65.494 bonds (distance) P-C4' energy: -61.189 flat angles C4'-P-C4' energy: -70.892 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -67.686 Dist. restrs. and SS energy: 8.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -898.461769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.461769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.967393 (E_RNA) where: Base-Base interactions energy: -590.418 where: short stacking energy: -249.835 Base-Backbone interact. energy: -2.265 local terms energy: -312.284033 where: bonds (distance) C4'-P energy: -63.936 bonds (distance) P-C4' energy: -65.569 flat angles C4'-P-C4' energy: -62.572 flat angles P-C4'-P energy: -49.929 tors. eta vs tors. theta energy: -70.278 Dist. restrs. and SS energy: 6.506 (S_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: 14 Temperature: 1.150000 Total energy: -805.452621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.452621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.730376 (E_RNA) where: Base-Base interactions energy: -546.288 where: short stacking energy: -229.552 Base-Backbone interact. energy: 3.962 local terms energy: -269.405080 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -66.538 flat angles C4'-P-C4' energy: -55.860 flat angles P-C4'-P energy: -52.614 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -777.502525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.502525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.357417 (E_RNA) where: Base-Base interactions energy: -500.759 where: short stacking energy: -218.012 Base-Backbone interact. energy: 0.876 local terms energy: -280.474577 where: bonds (distance) C4'-P energy: -59.368 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -63.100 flat angles P-C4'-P energy: -48.033 tors. eta vs tors. theta energy: -52.721 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -729.765001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.765001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.104202 (E_RNA) where: Base-Base interactions energy: -469.393 where: short stacking energy: -209.185 Base-Backbone interact. energy: -1.434 local terms energy: -263.277310 where: bonds (distance) C4'-P energy: -53.895 bonds (distance) P-C4' energy: -63.864 flat angles C4'-P-C4' energy: -69.268 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: 4.339 (S_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: 14 Temperature: 1.300000 Total energy: -684.554417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.554417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.604622 (E_RNA) where: Base-Base interactions energy: -466.271 where: short stacking energy: -202.694 Base-Backbone interact. energy: 0.358 local terms energy: -228.692156 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -68.366 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 10.050 (S_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: 14 Temperature: 1.350000 Total energy: -615.324929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.324929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.685827 (E_RNA) where: Base-Base interactions energy: -404.445 where: short stacking energy: -169.687 Base-Backbone interact. energy: -3.323 local terms energy: -217.918236 where: bonds (distance) C4'-P energy: -51.422 bonds (distance) P-C4' energy: -71.928 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -24.470 Dist. restrs. and SS energy: 10.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1083.528398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.528398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.223374 (E_RNA) where: Base-Base interactions energy: -750.896 where: short stacking energy: -305.036 Base-Backbone interact. energy: -0.474 local terms energy: -339.853464 where: bonds (distance) C4'-P energy: -70.596 bonds (distance) P-C4' energy: -67.765 flat angles C4'-P-C4' energy: -74.275 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -87.475 Dist. restrs. and SS energy: 7.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1053.189202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.189202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.963993 (E_RNA) where: Base-Base interactions energy: -695.899 where: short stacking energy: -302.310 Base-Backbone interact. energy: 0.642 local terms energy: -358.707043 where: bonds (distance) C4'-P energy: -74.742 bonds (distance) P-C4' energy: -68.970 flat angles C4'-P-C4' energy: -77.553 flat angles P-C4'-P energy: -53.316 tors. eta vs tors. theta energy: -84.126 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -938.158621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.158621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.133041 (E_RNA) where: Base-Base interactions energy: -621.747 where: short stacking energy: -266.042 Base-Backbone interact. energy: -1.621 local terms energy: -317.764065 where: bonds (distance) C4'-P energy: -76.132 bonds (distance) P-C4' energy: -62.936 flat angles C4'-P-C4' energy: -65.060 flat angles P-C4'-P energy: -49.346 tors. eta vs tors. theta energy: -64.290 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -939.983055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.983055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.047758 (E_RNA) where: Base-Base interactions energy: -611.432 where: short stacking energy: -274.477 Base-Backbone interact. energy: -0.195 local terms energy: -330.421315 where: bonds (distance) C4'-P energy: -63.089 bonds (distance) P-C4' energy: -62.697 flat angles C4'-P-C4' energy: -68.932 flat angles P-C4'-P energy: -54.409 tors. eta vs tors. theta energy: -81.294 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -884.374316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.374316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.389443 (E_RNA) where: Base-Base interactions energy: -599.897 where: short stacking energy: -256.267 Base-Backbone interact. energy: -0.849 local terms energy: -288.643761 where: bonds (distance) C4'-P energy: -66.056 bonds (distance) P-C4' energy: -67.427 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -59.717 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -834.819741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.819741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.087044 (E_RNA) where: Base-Base interactions energy: -561.715 where: short stacking energy: -219.623 Base-Backbone interact. energy: -0.427 local terms energy: -274.945358 where: bonds (distance) C4'-P energy: -59.503 bonds (distance) P-C4' energy: -57.608 flat angles C4'-P-C4' energy: -61.141 flat angles P-C4'-P energy: -41.217 tors. eta vs tors. theta energy: -55.477 Dist. restrs. and SS energy: 2.267 (S_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: 15 Temperature: 1.200000 Total energy: -777.915905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.915905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.676105 (E_RNA) where: Base-Base interactions energy: -510.825 where: short stacking energy: -224.287 Base-Backbone interact. energy: -1.067 local terms energy: -268.783865 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -62.511 flat angles C4'-P-C4' energy: -68.804 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -55.430 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -781.874797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.874797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.433631 (E_RNA) where: Base-Base interactions energy: -525.288 where: short stacking energy: -220.186 Base-Backbone interact. energy: 0.595 local terms energy: -260.740082 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -63.462 flat angles C4'-P-C4' energy: -66.247 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 3.559 (S_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: 15 Temperature: 1.300000 Total energy: -688.228909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.228909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.318858 (E_RNA) where: Base-Base interactions energy: -432.718 where: short stacking energy: -185.271 Base-Backbone interact. energy: -1.901 local terms energy: -260.699376 where: bonds (distance) C4'-P energy: -58.904 bonds (distance) P-C4' energy: -68.973 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 7.090 (S_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: 15 Temperature: 1.350000 Total energy: -621.210150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.210150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.987950 (E_RNA) where: Base-Base interactions energy: -404.131 where: short stacking energy: -160.723 Base-Backbone interact. energy: -2.690 local terms energy: -223.166609 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -45.184 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 8.778 (S_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: -1100.656870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.656870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.776875 (E_RNA) where: Base-Base interactions energy: -753.922 where: short stacking energy: -304.211 Base-Backbone interact. energy: -1.252 local terms energy: -354.602813 where: bonds (distance) C4'-P energy: -74.880 bonds (distance) P-C4' energy: -64.735 flat angles C4'-P-C4' energy: -74.687 flat angles P-C4'-P energy: -52.122 tors. eta vs tors. theta energy: -88.179 Dist. restrs. and SS energy: 9.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1044.236916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.236916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.416519 (E_RNA) where: Base-Base interactions energy: -714.335 where: short stacking energy: -327.064 Base-Backbone interact. energy: -0.297 local terms energy: -330.784937 where: bonds (distance) C4'-P energy: -65.530 bonds (distance) P-C4' energy: -68.920 flat angles C4'-P-C4' energy: -71.214 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -85.740 Dist. restrs. and SS energy: 1.180 (S_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: -947.008611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.008611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.535013 (E_RNA) where: Base-Base interactions energy: -614.684 where: short stacking energy: -278.073 Base-Backbone interact. energy: -1.424 local terms energy: -332.427641 where: bonds (distance) C4'-P energy: -68.032 bonds (distance) P-C4' energy: -76.213 flat angles C4'-P-C4' energy: -76.166 flat angles P-C4'-P energy: -47.200 tors. eta vs tors. theta energy: -64.818 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -976.117831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.117831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.528248 (E_RNA) where: Base-Base interactions energy: -650.774 where: short stacking energy: -289.056 Base-Backbone interact. energy: -0.863 local terms energy: -324.891126 where: bonds (distance) C4'-P energy: -64.189 bonds (distance) P-C4' energy: -58.981 flat angles C4'-P-C4' energy: -63.023 flat angles P-C4'-P energy: -53.182 tors. eta vs tors. theta energy: -85.517 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -841.947320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.947320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.330264 (E_RNA) where: Base-Base interactions energy: -579.395 where: short stacking energy: -246.798 Base-Backbone interact. energy: 0.090 local terms energy: -264.025577 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -66.672 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -45.947 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -803.979066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.979066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.918744 (E_RNA) where: Base-Base interactions energy: -531.950 where: short stacking energy: -198.550 Base-Backbone interact. energy: -0.828 local terms energy: -274.140815 where: bonds (distance) C4'-P energy: -58.720 bonds (distance) P-C4' energy: -64.069 flat angles C4'-P-C4' energy: -55.810 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -61.560 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -814.467468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.467468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.007290 (E_RNA) where: Base-Base interactions energy: -523.659 where: short stacking energy: -239.500 Base-Backbone interact. energy: -1.130 local terms energy: -290.218955 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -62.898 flat angles C4'-P-C4' energy: -72.013 flat angles P-C4'-P energy: -47.454 tors. eta vs tors. theta energy: -60.585 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -783.884996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.884996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.179461 (E_RNA) where: Base-Base interactions energy: -520.796 where: short stacking energy: -241.911 Base-Backbone interact. energy: 2.249 local terms energy: -269.632877 where: bonds (distance) C4'-P energy: -59.677 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -53.323 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -64.845 Dist. restrs. and SS energy: 4.294 (S_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: 16 Temperature: 1.300000 Total energy: -687.421586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.421586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.060166 (E_RNA) where: Base-Base interactions energy: -448.661 where: short stacking energy: -195.242 Base-Backbone interact. energy: -1.792 local terms energy: -244.606937 where: bonds (distance) C4'-P energy: -63.425 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -65.002 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 7.639 (S_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: 16 Temperature: 1.350000 Total energy: -654.040953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.040953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.782633 (E_RNA) where: Base-Base interactions energy: -453.187 where: short stacking energy: -196.572 Base-Backbone interact. energy: 0.615 local terms energy: -210.210583 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -61.497 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 8.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1096.476317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.476317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.537693 (E_RNA) where: Base-Base interactions energy: -741.083 where: short stacking energy: -300.518 Base-Backbone interact. energy: -3.502 local terms energy: -358.952188 where: bonds (distance) C4'-P energy: -76.459 bonds (distance) P-C4' energy: -65.230 flat angles C4'-P-C4' energy: -76.399 flat angles P-C4'-P energy: -53.610 tors. eta vs tors. theta energy: -87.254 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1044.862428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.862428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.604367 (E_RNA) where: Base-Base interactions energy: -700.726 where: short stacking energy: -309.465 Base-Backbone interact. energy: -0.271 local terms energy: -349.607569 where: bonds (distance) C4'-P energy: -65.617 bonds (distance) P-C4' energy: -76.086 flat angles C4'-P-C4' energy: -68.118 flat angles P-C4'-P energy: -48.697 tors. eta vs tors. theta energy: -91.089 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -928.324969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.324969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.939607 (E_RNA) where: Base-Base interactions energy: -611.391 where: short stacking energy: -265.207 Base-Backbone interact. energy: 2.349 local terms energy: -320.897554 where: bonds (distance) C4'-P energy: -65.781 bonds (distance) P-C4' energy: -65.129 flat angles C4'-P-C4' energy: -74.208 flat angles P-C4'-P energy: -47.221 tors. eta vs tors. theta energy: -68.559 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -982.144491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.144491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.762841 (E_RNA) where: Base-Base interactions energy: -646.466 where: short stacking energy: -309.705 Base-Backbone interact. energy: -0.797 local terms energy: -336.499758 where: bonds (distance) C4'-P energy: -65.939 bonds (distance) P-C4' energy: -57.774 flat angles C4'-P-C4' energy: -72.946 flat angles P-C4'-P energy: -47.717 tors. eta vs tors. theta energy: -92.123 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. 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: -868.755014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.755014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.228461 (E_RNA) where: Base-Base interactions energy: -600.159 where: short stacking energy: -236.538 Base-Backbone interact. energy: 0.806 local terms energy: -270.874845 where: bonds (distance) C4'-P energy: -69.586 bonds (distance) P-C4' energy: -63.070 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -836.423494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.423494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.288488 (E_RNA) where: Base-Base interactions energy: -561.396 where: short stacking energy: -254.839 Base-Backbone interact. energy: 2.045 local terms energy: -278.936809 where: bonds (distance) C4'-P energy: -68.893 bonds (distance) P-C4' energy: -55.274 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -66.127 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -814.425702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.425702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.971192 (E_RNA) where: Base-Base interactions energy: -554.573 where: short stacking energy: -240.482 Base-Backbone interact. energy: -0.173 local terms energy: -260.224780 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -62.662 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -42.642 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -779.337182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.337182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.713966 (E_RNA) where: Base-Base interactions energy: -504.409 where: short stacking energy: -226.259 Base-Backbone interact. energy: -0.667 local terms energy: -276.637383 where: bonds (distance) C4'-P energy: -58.149 bonds (distance) P-C4' energy: -62.128 flat angles C4'-P-C4' energy: -64.190 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -54.785 Dist. restrs. and SS energy: 2.377 (S_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: 17 Temperature: 1.300000 Total energy: -646.973226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.973226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.116450 (E_RNA) where: Base-Base interactions energy: -424.480 where: short stacking energy: -183.262 Base-Backbone interact. energy: 0.489 local terms energy: -233.125843 where: bonds (distance) C4'-P energy: -57.720 bonds (distance) P-C4' energy: -61.177 flat angles C4'-P-C4' energy: -53.515 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: 10.143 (S_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: 17 Temperature: 1.350000 Total energy: -666.299597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.299597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.652302 (E_RNA) where: Base-Base interactions energy: -437.965 where: short stacking energy: -177.762 Base-Backbone interact. energy: 0.389 local terms energy: -234.075728 where: bonds (distance) C4'-P energy: -54.973 bonds (distance) P-C4' energy: -62.800 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 5.353 (S_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: -1089.783269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.783269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.220859 (E_RNA) where: Base-Base interactions energy: -756.238 where: short stacking energy: -312.090 Base-Backbone interact. energy: -1.353 local terms energy: -339.630508 where: bonds (distance) C4'-P energy: -71.585 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -70.500 flat angles P-C4'-P energy: -59.098 tors. eta vs tors. theta energy: -82.456 Dist. restrs. and SS energy: 7.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1050.409365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.409365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.059240 (E_RNA) where: Base-Base interactions energy: -708.070 where: short stacking energy: -332.151 Base-Backbone interact. energy: 1.772 local terms energy: -349.761215 where: bonds (distance) C4'-P energy: -67.178 bonds (distance) P-C4' energy: -62.951 flat angles C4'-P-C4' energy: -82.798 flat angles P-C4'-P energy: -43.324 tors. eta vs tors. theta energy: -93.511 Dist. restrs. and SS energy: 5.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1018.360396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.360396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.560946 (E_RNA) where: Base-Base interactions energy: -679.016 where: short stacking energy: -315.395 Base-Backbone interact. energy: -1.114 local terms energy: -339.430998 where: bonds (distance) C4'-P energy: -62.371 bonds (distance) P-C4' energy: -55.768 flat angles C4'-P-C4' energy: -73.988 flat angles P-C4'-P energy: -51.380 tors. eta vs tors. theta energy: -95.924 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -893.453144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.453144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.251398 (E_RNA) where: Base-Base interactions energy: -595.001 where: short stacking energy: -264.500 Base-Backbone interact. energy: -3.053 local terms energy: -297.197555 where: bonds (distance) C4'-P energy: -62.125 bonds (distance) P-C4' energy: -72.101 flat angles C4'-P-C4' energy: -63.475 flat angles P-C4'-P energy: -43.607 tors. eta vs tors. theta energy: -55.891 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -880.039731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.039731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.533769 (E_RNA) where: Base-Base interactions energy: -586.716 where: short stacking energy: -254.744 Base-Backbone interact. energy: 0.101 local terms energy: -294.918164 where: bonds (distance) C4'-P energy: -68.264 bonds (distance) P-C4' energy: -63.178 flat angles C4'-P-C4' energy: -57.922 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -64.055 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -818.219685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.219685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.708077 (E_RNA) where: Base-Base interactions energy: -559.280 where: short stacking energy: -235.250 Base-Backbone interact. energy: 0.961 local terms energy: -263.389636 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -60.554 flat angles C4'-P-C4' energy: -64.818 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 3.488 (S_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: 18 Temperature: 1.200000 Total energy: -797.291981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.291981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.252245 (E_RNA) where: Base-Base interactions energy: -527.466 where: short stacking energy: -238.411 Base-Backbone interact. energy: 0.099 local terms energy: -274.884814 where: bonds (distance) C4'-P energy: -61.437 bonds (distance) P-C4' energy: -68.906 flat angles C4'-P-C4' energy: -59.329 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -58.005 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -790.526883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.526883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.163484 (E_RNA) where: Base-Base interactions energy: -540.912 where: short stacking energy: -214.053 Base-Backbone interact. energy: -1.519 local terms energy: -252.732163 where: bonds (distance) C4'-P energy: -56.147 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -64.006 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -694.312002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.312002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.948295 (E_RNA) where: Base-Base interactions energy: -476.700 where: short stacking energy: -200.195 Base-Backbone interact. energy: 0.124 local terms energy: -226.373255 where: bonds (distance) C4'-P energy: -65.333 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -40.397 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 8.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -668.527605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.527605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.819500 (E_RNA) where: Base-Base interactions energy: -405.353 where: short stacking energy: -181.144 Base-Backbone interact. energy: 0.562 local terms energy: -277.028651 where: bonds (distance) C4'-P energy: -57.340 bonds (distance) P-C4' energy: -58.239 flat angles C4'-P-C4' energy: -67.731 flat angles P-C4'-P energy: -49.335 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 13.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1113.173368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.173368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.221487 (E_RNA) where: Base-Base interactions energy: -773.733 where: short stacking energy: -318.400 Base-Backbone interact. energy: -1.025 local terms energy: -346.463052 where: bonds (distance) C4'-P energy: -68.425 bonds (distance) P-C4' energy: -63.452 flat angles C4'-P-C4' energy: -73.702 flat angles P-C4'-P energy: -47.129 tors. eta vs tors. theta energy: -93.755 Dist. restrs. and SS energy: 8.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1073.890943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.890943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.916198 (E_RNA) where: Base-Base interactions energy: -711.983 where: short stacking energy: -322.178 Base-Backbone interact. energy: 5.211 local terms energy: -371.144488 where: bonds (distance) C4'-P energy: -66.530 bonds (distance) P-C4' energy: -72.283 flat angles C4'-P-C4' energy: -76.258 flat angles P-C4'-P energy: -56.433 tors. eta vs tors. theta energy: -99.640 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1023.241490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.241490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.758940 (E_RNA) where: Base-Base interactions energy: -674.138 where: short stacking energy: -313.934 Base-Backbone interact. energy: -1.567 local terms energy: -348.054134 where: bonds (distance) C4'-P energy: -59.597 bonds (distance) P-C4' energy: -69.447 flat angles C4'-P-C4' energy: -78.634 flat angles P-C4'-P energy: -51.509 tors. eta vs tors. theta energy: -88.867 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -895.719728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.719728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.097557 (E_RNA) where: Base-Base interactions energy: -576.363 where: short stacking energy: -265.185 Base-Backbone interact. energy: -1.270 local terms energy: -319.464475 where: bonds (distance) C4'-P energy: -68.961 bonds (distance) P-C4' energy: -65.626 flat angles C4'-P-C4' energy: -75.163 flat angles P-C4'-P energy: -44.475 tors. eta vs tors. theta energy: -65.238 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -878.350862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.350862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.735659 (E_RNA) where: Base-Base interactions energy: -600.295 where: short stacking energy: -269.353 Base-Backbone interact. energy: 0.637 local terms energy: -282.077502 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -61.352 flat angles C4'-P-C4' energy: -66.299 flat angles P-C4'-P energy: -42.183 tors. eta vs tors. theta energy: -62.633 Dist. restrs. and SS energy: 3.385 (S_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: 19 Temperature: 1.150000 Total energy: -832.637523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.637523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.533768 (E_RNA) where: Base-Base interactions energy: -553.133 where: short stacking energy: -233.492 Base-Backbone interact. energy: 0.234 local terms energy: -282.634954 where: bonds (distance) C4'-P energy: -62.878 bonds (distance) P-C4' energy: -60.563 flat angles C4'-P-C4' energy: -66.627 flat angles P-C4'-P energy: -46.461 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -809.641331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.641331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.499627 (E_RNA) where: Base-Base interactions energy: -549.607 where: short stacking energy: -222.927 Base-Backbone interact. energy: -3.772 local terms energy: -260.120388 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -65.977 flat angles C4'-P-C4' energy: -57.647 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -53.142 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -836.915307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.915307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.029137 (E_RNA) where: Base-Base interactions energy: -560.955 where: short stacking energy: -237.221 Base-Backbone interact. energy: -1.747 local terms energy: -276.327079 where: bonds (distance) C4'-P energy: -56.319 bonds (distance) P-C4' energy: -63.659 flat angles C4'-P-C4' energy: -64.750 flat angles P-C4'-P energy: -44.360 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -719.325782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.325782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.722227 (E_RNA) where: Base-Base interactions energy: -470.604 where: short stacking energy: -187.390 Base-Backbone interact. energy: -3.023 local terms energy: -252.094867 where: bonds (distance) C4'-P energy: -57.755 bonds (distance) P-C4' energy: -58.242 flat angles C4'-P-C4' energy: -60.535 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -674.431758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.431758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.193791 (E_RNA) where: Base-Base interactions energy: -434.317 where: short stacking energy: -174.363 Base-Backbone interact. energy: -2.682 local terms energy: -243.195227 where: bonds (distance) C4'-P energy: -52.440 bonds (distance) P-C4' energy: -59.122 flat angles C4'-P-C4' energy: -64.326 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -31.775 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1108.718470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.718470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.165051 (E_RNA) where: Base-Base interactions energy: -741.165 where: short stacking energy: -324.515 Base-Backbone interact. energy: -1.342 local terms energy: -367.657341 where: bonds (distance) C4'-P energy: -66.852 bonds (distance) P-C4' energy: -79.338 flat angles C4'-P-C4' energy: -70.906 flat angles P-C4'-P energy: -53.674 tors. eta vs tors. theta energy: -96.888 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1039.907786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.907786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.944333 (E_RNA) where: Base-Base interactions energy: -707.994 where: short stacking energy: -329.290 Base-Backbone interact. energy: -3.063 local terms energy: -336.887333 where: bonds (distance) C4'-P energy: -58.357 bonds (distance) P-C4' energy: -65.635 flat angles C4'-P-C4' energy: -74.105 flat angles P-C4'-P energy: -49.095 tors. eta vs tors. theta energy: -89.696 Dist. restrs. and SS energy: 8.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1019.765044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.765044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.675486 (E_RNA) where: Base-Base interactions energy: -672.321 where: short stacking energy: -307.105 Base-Backbone interact. energy: -0.021 local terms energy: -348.333734 where: bonds (distance) C4'-P energy: -64.941 bonds (distance) P-C4' energy: -63.903 flat angles C4'-P-C4' energy: -69.169 flat angles P-C4'-P energy: -58.959 tors. eta vs tors. theta energy: -91.362 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -891.492473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.492473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.437997 (E_RNA) where: Base-Base interactions energy: -592.862 where: short stacking energy: -266.332 Base-Backbone interact. energy: -0.433 local terms energy: -299.143476 where: bonds (distance) C4'-P energy: -61.110 bonds (distance) P-C4' energy: -62.000 flat angles C4'-P-C4' energy: -66.312 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -70.318 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -912.161779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.161779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.806950 (E_RNA) where: Base-Base interactions energy: -597.790 where: short stacking energy: -260.132 Base-Backbone interact. energy: -1.528 local terms energy: -318.489041 where: bonds (distance) C4'-P energy: -63.127 bonds (distance) P-C4' energy: -68.640 flat angles C4'-P-C4' energy: -73.905 flat angles P-C4'-P energy: -47.254 tors. eta vs tors. theta energy: -65.563 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -857.380331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.380331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.610580 (E_RNA) where: Base-Base interactions energy: -574.198 where: short stacking energy: -241.990 Base-Backbone interact. energy: 2.188 local terms energy: -287.600988 where: bonds (distance) C4'-P energy: -55.488 bonds (distance) P-C4' energy: -69.180 flat angles C4'-P-C4' energy: -59.841 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -64.597 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -862.798428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.798428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.662720 (E_RNA) where: Base-Base interactions energy: -598.873 where: short stacking energy: -253.741 Base-Backbone interact. energy: 3.216 local terms energy: -268.005545 where: bonds (distance) C4'-P energy: -58.569 bonds (distance) P-C4' energy: -51.708 flat angles C4'-P-C4' energy: -63.804 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -57.636 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -724.897029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.897029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.753493 (E_RNA) where: Base-Base interactions energy: -506.054 where: short stacking energy: -216.444 Base-Backbone interact. energy: 1.147 local terms energy: -225.846542 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 5.856 (S_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: 20 Temperature: 1.300000 Total energy: -671.414492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.414492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.815539 (E_RNA) where: Base-Base interactions energy: -440.730 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.636 local terms energy: -236.450075 where: bonds (distance) C4'-P energy: -53.733 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -61.513 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 6.401 (S_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: 20 Temperature: 1.350000 Total energy: -664.603624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.603624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.582696 (E_RNA) where: Base-Base interactions energy: -436.590 where: short stacking energy: -185.988 Base-Backbone interact. energy: 0.151 local terms energy: -234.143556 where: bonds (distance) C4'-P energy: -61.206 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -58.235 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1099.132311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.132311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.594467 (E_RNA) where: Base-Base interactions energy: -744.751 where: short stacking energy: -313.362 Base-Backbone interact. energy: -1.594 local terms energy: -354.249935 where: bonds (distance) C4'-P energy: -64.275 bonds (distance) P-C4' energy: -67.199 flat angles C4'-P-C4' energy: -80.802 flat angles P-C4'-P energy: -53.313 tors. eta vs tors. theta energy: -88.661 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1047.358224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.358224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.045934 (E_RNA) where: Base-Base interactions energy: -716.264 where: short stacking energy: -294.724 Base-Backbone interact. energy: -1.059 local terms energy: -338.722920 where: bonds (distance) C4'-P energy: -72.881 bonds (distance) P-C4' energy: -70.217 flat angles C4'-P-C4' energy: -67.199 flat angles P-C4'-P energy: -47.738 tors. eta vs tors. theta energy: -80.688 Dist. restrs. and SS energy: 8.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -982.311644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.311644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.887463 (E_RNA) where: Base-Base interactions energy: -644.046 where: short stacking energy: -278.020 Base-Backbone interact. energy: -1.957 local terms energy: -336.884725 where: bonds (distance) C4'-P energy: -66.291 bonds (distance) P-C4' energy: -68.796 flat angles C4'-P-C4' energy: -68.755 flat angles P-C4'-P energy: -57.004 tors. eta vs tors. theta energy: -76.039 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -895.574255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.574255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.787135 (E_RNA) where: Base-Base interactions energy: -595.002 where: short stacking energy: -268.268 Base-Backbone interact. energy: -2.187 local terms energy: -301.598152 where: bonds (distance) C4'-P energy: -61.065 bonds (distance) P-C4' energy: -63.094 flat angles C4'-P-C4' energy: -67.922 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -67.717 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -868.170115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.170115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.305033 (E_RNA) where: Base-Base interactions energy: -582.864 where: short stacking energy: -248.722 Base-Backbone interact. energy: -3.911 local terms energy: -282.530126 where: bonds (distance) C4'-P energy: -61.947 bonds (distance) P-C4' energy: -61.618 flat angles C4'-P-C4' energy: -68.259 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -56.986 Dist. restrs. and SS energy: 1.135 (S_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: 21 Temperature: 1.150000 Total energy: -909.596414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.596414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.615622 (E_RNA) where: Base-Base interactions energy: -623.480 where: short stacking energy: -265.198 Base-Backbone interact. energy: -1.088 local terms energy: -286.048030 where: bonds (distance) C4'-P energy: -56.996 bonds (distance) P-C4' energy: -56.665 flat angles C4'-P-C4' energy: -68.448 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -67.575 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -779.721491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.721491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.959426 (E_RNA) where: Base-Base interactions energy: -518.801 where: short stacking energy: -200.002 Base-Backbone interact. energy: 0.217 local terms energy: -263.375517 where: bonds (distance) C4'-P energy: -52.143 bonds (distance) P-C4' energy: -52.795 flat angles C4'-P-C4' energy: -57.041 flat angles P-C4'-P energy: -49.774 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -757.865657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.865657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.878216 (E_RNA) where: Base-Base interactions energy: -502.113 where: short stacking energy: -210.981 Base-Backbone interact. energy: -2.138 local terms energy: -260.627514 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -60.495 flat angles C4'-P-C4' energy: -67.903 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -739.301206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.301206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.116105 (E_RNA) where: Base-Base interactions energy: -489.611 where: short stacking energy: -198.567 Base-Backbone interact. energy: 2.939 local terms energy: -258.444545 where: bonds (distance) C4'-P energy: -54.316 bonds (distance) P-C4' energy: -64.593 flat angles C4'-P-C4' energy: -62.505 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 5.815 (S_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: 21 Temperature: 1.350000 Total energy: -698.298160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.298160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.618360 (E_RNA) where: Base-Base interactions energy: -451.873 where: short stacking energy: -173.554 Base-Backbone interact. energy: -1.518 local terms energy: -247.227569 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -67.383 flat angles C4'-P-C4' energy: -59.670 flat angles P-C4'-P energy: -43.496 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1140.573471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.573471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.678909 (E_RNA) where: Base-Base interactions energy: -775.066 where: short stacking energy: -327.136 Base-Backbone interact. energy: -0.161 local terms energy: -366.452236 where: bonds (distance) C4'-P energy: -67.670 bonds (distance) P-C4' energy: -79.524 flat angles C4'-P-C4' energy: -71.408 flat angles P-C4'-P energy: -55.280 tors. eta vs tors. theta energy: -92.571 Dist. restrs. and SS energy: 1.105 (S_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: 22 Temperature: 0.950000 Total energy: -1073.783385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.783385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.078321 (E_RNA) where: Base-Base interactions energy: -736.383 where: short stacking energy: -316.523 Base-Backbone interact. energy: -2.978 local terms energy: -343.717619 where: bonds (distance) C4'-P energy: -59.398 bonds (distance) P-C4' energy: -71.731 flat angles C4'-P-C4' energy: -70.612 flat angles P-C4'-P energy: -47.657 tors. eta vs tors. theta energy: -94.319 Dist. restrs. and SS energy: 9.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -918.270750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.270750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.793647 (E_RNA) where: Base-Base interactions energy: -593.715 where: short stacking energy: -279.935 Base-Backbone interact. energy: -0.897 local terms energy: -325.182103 where: bonds (distance) C4'-P energy: -72.077 bonds (distance) P-C4' energy: -67.398 flat angles C4'-P-C4' energy: -67.840 flat angles P-C4'-P energy: -52.081 tors. eta vs tors. theta energy: -65.786 Dist. restrs. and SS energy: 1.523 (S_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: 22 Temperature: 1.050000 Total energy: -979.262397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.262397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.066489 (E_RNA) where: Base-Base interactions energy: -649.280 where: short stacking energy: -284.004 Base-Backbone interact. energy: -2.579 local terms energy: -328.207406 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -65.744 flat angles C4'-P-C4' energy: -62.343 flat angles P-C4'-P energy: -57.707 tors. eta vs tors. theta energy: -92.393 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -928.423560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.423560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.376926 (E_RNA) where: Base-Base interactions energy: -639.307 where: short stacking energy: -251.480 Base-Backbone interact. energy: 0.055 local terms energy: -290.125804 where: bonds (distance) C4'-P energy: -63.630 bonds (distance) P-C4' energy: -68.809 flat angles C4'-P-C4' energy: -61.419 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -54.649 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -878.277191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.277191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.877192 (E_RNA) where: Base-Base interactions energy: -590.115 where: short stacking energy: -256.680 Base-Backbone interact. energy: -0.743 local terms energy: -288.019467 where: bonds (distance) C4'-P energy: -55.609 bonds (distance) P-C4' energy: -63.887 flat angles C4'-P-C4' energy: -63.084 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -65.260 Dist. restrs. and SS energy: 0.600 (S_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: 22 Temperature: 1.200000 Total energy: -804.374047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.374047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.835115 (E_RNA) where: Base-Base interactions energy: -541.069 where: short stacking energy: -224.269 Base-Backbone interact. energy: -2.186 local terms energy: -262.579982 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -59.187 flat angles C4'-P-C4' energy: -61.539 flat angles P-C4'-P energy: -43.992 tors. eta vs tors. theta energy: -54.806 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -723.165253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.165253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.279398 (E_RNA) where: Base-Base interactions energy: -465.065 where: short stacking energy: -211.164 Base-Backbone interact. energy: -1.634 local terms energy: -261.581127 where: bonds (distance) C4'-P energy: -67.311 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -55.498 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 5.114 (S_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: 22 Temperature: 1.300000 Total energy: -728.190192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.190192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.472864 (E_RNA) where: Base-Base interactions energy: -496.009 where: short stacking energy: -197.638 Base-Backbone interact. energy: -0.159 local terms energy: -234.305419 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -67.471 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 2.283 (S_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: 22 Temperature: 1.350000 Total energy: -655.031428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.031428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.402408 (E_RNA) where: Base-Base interactions energy: -430.734 where: short stacking energy: -182.332 Base-Backbone interact. energy: 0.162 local terms energy: -226.830318 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -70.755 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1113.752467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.752467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.831652 (E_RNA) where: Base-Base interactions energy: -769.138 where: short stacking energy: -340.843 Base-Backbone interact. energy: 0.621 local terms energy: -346.314329 where: bonds (distance) C4'-P energy: -71.397 bonds (distance) P-C4' energy: -67.592 flat angles C4'-P-C4' energy: -75.391 flat angles P-C4'-P energy: -42.860 tors. eta vs tors. theta energy: -89.075 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1085.636427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.636427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.921265 (E_RNA) where: Base-Base interactions energy: -727.048 where: short stacking energy: -287.067 Base-Backbone interact. energy: -0.725 local terms energy: -362.147826 where: bonds (distance) C4'-P energy: -68.074 bonds (distance) P-C4' energy: -79.402 flat angles C4'-P-C4' energy: -79.100 flat angles P-C4'-P energy: -51.801 tors. eta vs tors. theta energy: -83.770 Dist. restrs. and SS energy: 4.285 (S_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: 23 Temperature: 1.000000 Total energy: -949.226891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.226891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.367566 (E_RNA) where: Base-Base interactions energy: -629.743 where: short stacking energy: -296.728 Base-Backbone interact. energy: -1.736 local terms energy: -319.888067 where: bonds (distance) C4'-P energy: -70.348 bonds (distance) P-C4' energy: -73.384 flat angles C4'-P-C4' energy: -68.464 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -68.075 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -978.612711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.612711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.094918 (E_RNA) where: Base-Base interactions energy: -658.378 where: short stacking energy: -291.763 Base-Backbone interact. energy: 2.456 local terms energy: -323.172443 where: bonds (distance) C4'-P energy: -57.259 bonds (distance) P-C4' energy: -64.856 flat angles C4'-P-C4' energy: -72.777 flat angles P-C4'-P energy: -40.707 tors. eta vs tors. theta energy: -87.574 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -940.977801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.977801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.112730 (E_RNA) where: Base-Base interactions energy: -631.215 where: short stacking energy: -270.500 Base-Backbone interact. energy: 0.188 local terms energy: -311.086167 where: bonds (distance) C4'-P energy: -68.984 bonds (distance) P-C4' energy: -62.495 flat angles C4'-P-C4' energy: -70.311 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -64.874 Dist. restrs. and SS energy: 1.135 (S_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: 23 Temperature: 1.150000 Total energy: -855.581167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.581167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.078475 (E_RNA) where: Base-Base interactions energy: -568.147 where: short stacking energy: -250.535 Base-Backbone interact. energy: -3.038 local terms energy: -289.892964 where: bonds (distance) C4'-P energy: -58.166 bonds (distance) P-C4' energy: -57.655 flat angles C4'-P-C4' energy: -68.351 flat angles P-C4'-P energy: -48.799 tors. eta vs tors. theta energy: -56.922 Dist. restrs. and SS energy: 5.497 (S_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: 23 Temperature: 1.200000 Total energy: -800.242252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.242252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.203169 (E_RNA) where: Base-Base interactions energy: -534.757 where: short stacking energy: -221.005 Base-Backbone interact. energy: -2.219 local terms energy: -265.226638 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -64.379 flat angles C4'-P-C4' energy: -65.815 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -720.547769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.547769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.538774 (E_RNA) where: Base-Base interactions energy: -478.670 where: short stacking energy: -187.087 Base-Backbone interact. energy: -1.297 local terms energy: -245.571443 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -62.558 flat angles C4'-P-C4' energy: -62.187 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -725.580048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.580048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.081340 (E_RNA) where: Base-Base interactions energy: -476.585 where: short stacking energy: -195.761 Base-Backbone interact. energy: 0.048 local terms energy: -252.544317 where: bonds (distance) C4'-P energy: -59.909 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -644.418314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.418314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.301664 (E_RNA) where: Base-Base interactions energy: -418.928 where: short stacking energy: -174.062 Base-Backbone interact. energy: -2.041 local terms energy: -231.332787 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -59.602 flat angles C4'-P-C4' energy: -68.047 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -30.809 Dist. restrs. and SS energy: 7.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1120.395054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.395054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.118756 (E_RNA) where: Base-Base interactions energy: -791.193 where: short stacking energy: -313.539 Base-Backbone interact. energy: -0.097 local terms energy: -335.828357 where: bonds (distance) C4'-P energy: -68.265 bonds (distance) P-C4' energy: -56.619 flat angles C4'-P-C4' energy: -68.641 flat angles P-C4'-P energy: -53.110 tors. eta vs tors. theta energy: -89.193 Dist. restrs. and SS energy: 6.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1097.544967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.544967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.076278 (E_RNA) where: Base-Base interactions energy: -730.925 where: short stacking energy: -329.249 Base-Backbone interact. energy: -0.615 local terms energy: -367.536126 where: bonds (distance) C4'-P energy: -70.327 bonds (distance) P-C4' energy: -73.069 flat angles C4'-P-C4' energy: -71.030 flat angles P-C4'-P energy: -57.348 tors. eta vs tors. theta energy: -95.762 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -997.858291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.858291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.479730 (E_RNA) where: Base-Base interactions energy: -646.088 where: short stacking energy: -314.097 Base-Backbone interact. energy: 1.503 local terms energy: -353.894758 where: bonds (distance) C4'-P energy: -65.256 bonds (distance) P-C4' energy: -73.238 flat angles C4'-P-C4' energy: -70.752 flat angles P-C4'-P energy: -54.404 tors. eta vs tors. theta energy: -90.244 Dist. restrs. and SS energy: 0.621 (S_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: -894.374200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.374200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.420794 (E_RNA) where: Base-Base interactions energy: -615.367 where: short stacking energy: -271.543 Base-Backbone interact. energy: -1.784 local terms energy: -279.270361 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -59.122 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -75.413 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -970.292099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.292099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.958407 (E_RNA) where: Base-Base interactions energy: -694.155 where: short stacking energy: -285.839 Base-Backbone interact. energy: -1.541 local terms energy: -276.261824 where: bonds (distance) C4'-P energy: -58.315 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -55.140 flat angles P-C4'-P energy: -45.265 tors. eta vs tors. theta energy: -70.559 Dist. restrs. and SS energy: 1.666 (S_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: 24 Temperature: 1.150000 Total energy: -847.812462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.812462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.172400 (E_RNA) where: Base-Base interactions energy: -582.576 where: short stacking energy: -243.018 Base-Backbone interact. energy: 0.662 local terms energy: -266.257598 where: bonds (distance) C4'-P energy: -51.801 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -66.139 flat angles P-C4'-P energy: -43.844 tors. eta vs tors. theta energy: -61.354 Dist. restrs. and SS energy: 0.360 (S_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: 24 Temperature: 1.200000 Total energy: -839.411323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.411323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.248499 (E_RNA) where: Base-Base interactions energy: -558.063 where: short stacking energy: -239.572 Base-Backbone interact. energy: 1.774 local terms energy: -284.960214 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -54.805 flat angles C4'-P-C4' energy: -69.896 flat angles P-C4'-P energy: -48.572 tors. eta vs tors. theta energy: -61.311 Dist. restrs. and SS energy: 1.837 (S_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: -744.478210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.478210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.976045 (E_RNA) where: Base-Base interactions energy: -502.113 where: short stacking energy: -205.606 Base-Backbone interact. energy: -1.668 local terms energy: -244.194583 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -56.758 flat angles C4'-P-C4' energy: -60.521 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -735.932462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.932462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.642481 (E_RNA) where: Base-Base interactions energy: -520.922 where: short stacking energy: -202.640 Base-Backbone interact. energy: -2.298 local terms energy: -215.423111 where: bonds (distance) C4'-P energy: -55.449 bonds (distance) P-C4' energy: -60.388 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -667.158762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.158762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.881356 (E_RNA) where: Base-Base interactions energy: -433.515 where: short stacking energy: -181.147 Base-Backbone interact. energy: -0.204 local terms energy: -242.162390 where: bonds (distance) C4'-P energy: -54.102 bonds (distance) P-C4' energy: -55.759 flat angles C4'-P-C4' energy: -58.546 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: 8.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1110.437071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.437071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.311272 (E_RNA) where: Base-Base interactions energy: -763.833 where: short stacking energy: -319.231 Base-Backbone interact. energy: -2.215 local terms energy: -349.263255 where: bonds (distance) C4'-P energy: -59.416 bonds (distance) P-C4' energy: -68.765 flat angles C4'-P-C4' energy: -78.870 flat angles P-C4'-P energy: -57.963 tors. eta vs tors. theta energy: -84.249 Dist. restrs. and SS energy: 4.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1096.561706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.561706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.415810 (E_RNA) where: Base-Base interactions energy: -724.195 where: short stacking energy: -330.097 Base-Backbone interact. energy: -0.651 local terms energy: -372.570273 where: bonds (distance) C4'-P energy: -69.453 bonds (distance) P-C4' energy: -72.005 flat angles C4'-P-C4' energy: -82.555 flat angles P-C4'-P energy: -51.674 tors. eta vs tors. theta energy: -96.883 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1005.085146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.085146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.200540 (E_RNA) where: Base-Base interactions energy: -663.727 where: short stacking energy: -305.048 Base-Backbone interact. energy: -1.614 local terms energy: -340.860196 where: bonds (distance) C4'-P energy: -58.257 bonds (distance) P-C4' energy: -68.244 flat angles C4'-P-C4' energy: -78.196 flat angles P-C4'-P energy: -51.845 tors. eta vs tors. theta energy: -84.318 Dist. restrs. and SS energy: 1.115 (S_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: 25 Temperature: 1.050000 Total energy: -1001.990428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.990428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.315331 (E_RNA) where: Base-Base interactions energy: -685.888 where: short stacking energy: -286.876 Base-Backbone interact. energy: -2.902 local terms energy: -314.525427 where: bonds (distance) C4'-P energy: -54.374 bonds (distance) P-C4' energy: -65.989 flat angles C4'-P-C4' energy: -68.913 flat angles P-C4'-P energy: -53.268 tors. eta vs tors. theta energy: -71.981 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -897.424438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.424438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.567187 (E_RNA) where: Base-Base interactions energy: -602.784 where: short stacking energy: -263.487 Base-Backbone interact. energy: -1.658 local terms energy: -297.125493 where: bonds (distance) C4'-P energy: -59.989 bonds (distance) P-C4' energy: -64.667 flat angles C4'-P-C4' energy: -65.976 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -66.383 Dist. restrs. and SS energy: 4.143 (S_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: 25 Temperature: 1.150000 Total energy: -881.683676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.683676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.315351 (E_RNA) where: Base-Base interactions energy: -598.244 where: short stacking energy: -256.695 Base-Backbone interact. energy: -0.712 local terms energy: -288.359449 where: bonds (distance) C4'-P energy: -60.695 bonds (distance) P-C4' energy: -56.521 flat angles C4'-P-C4' energy: -67.076 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -66.957 Dist. restrs. and SS energy: 5.632 (S_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: 25 Temperature: 1.200000 Total energy: -835.876598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.876598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.434497 (E_RNA) where: Base-Base interactions energy: -571.446 where: short stacking energy: -239.832 Base-Backbone interact. energy: -2.565 local terms energy: -262.423593 where: bonds (distance) C4'-P energy: -53.383 bonds (distance) P-C4' energy: -63.631 flat angles C4'-P-C4' energy: -64.139 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -745.458377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.458377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.054892 (E_RNA) where: Base-Base interactions energy: -493.222 where: short stacking energy: -202.255 Base-Backbone interact. energy: -1.195 local terms energy: -253.638688 where: bonds (distance) C4'-P energy: -55.286 bonds (distance) P-C4' energy: -67.323 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: 2.597 (S_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: 25 Temperature: 1.300000 Total energy: -756.038717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.038717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.220643 (E_RNA) where: Base-Base interactions energy: -513.998 where: short stacking energy: -193.568 Base-Backbone interact. energy: 6.368 local terms energy: -254.589779 where: bonds (distance) C4'-P energy: -53.311 bonds (distance) P-C4' energy: -62.179 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -53.988 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -661.640658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.640658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.537737 (E_RNA) where: Base-Base interactions energy: -433.816 where: short stacking energy: -198.763 Base-Backbone interact. energy: -3.386 local terms energy: -230.335271 where: bonds (distance) C4'-P energy: -49.303 bonds (distance) P-C4' energy: -59.424 flat angles C4'-P-C4' energy: -62.083 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 5.897 (S_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: -1139.670990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.670990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.138530 (E_RNA) where: Base-Base interactions energy: -797.361 where: short stacking energy: -305.924 Base-Backbone interact. energy: -2.160 local terms energy: -342.617218 where: bonds (distance) C4'-P energy: -60.254 bonds (distance) P-C4' energy: -71.574 flat angles C4'-P-C4' energy: -67.262 flat angles P-C4'-P energy: -59.753 tors. eta vs tors. theta energy: -83.774 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1060.690924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.690924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.335286 (E_RNA) where: Base-Base interactions energy: -710.134 where: short stacking energy: -325.259 Base-Backbone interact. energy: -1.842 local terms energy: -350.358473 where: bonds (distance) C4'-P energy: -64.719 bonds (distance) P-C4' energy: -68.340 flat angles C4'-P-C4' energy: -71.158 flat angles P-C4'-P energy: -49.994 tors. eta vs tors. theta energy: -96.147 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1082.725721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.725721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.937482 (E_RNA) where: Base-Base interactions energy: -758.307 where: short stacking energy: -312.039 Base-Backbone interact. energy: -1.446 local terms energy: -326.184529 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -66.140 flat angles C4'-P-C4' energy: -77.834 flat angles P-C4'-P energy: -51.278 tors. eta vs tors. theta energy: -80.643 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -961.372519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.372519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.996538 (E_RNA) where: Base-Base interactions energy: -655.217 where: short stacking energy: -308.701 Base-Backbone interact. energy: -0.176 local terms energy: -310.603675 where: bonds (distance) C4'-P energy: -54.765 bonds (distance) P-C4' energy: -58.678 flat angles C4'-P-C4' energy: -63.211 flat angles P-C4'-P energy: -47.793 tors. eta vs tors. theta energy: -86.158 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -925.459809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.459809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.154974 (E_RNA) where: Base-Base interactions energy: -622.884 where: short stacking energy: -257.491 Base-Backbone interact. energy: -2.405 local terms energy: -300.865982 where: bonds (distance) C4'-P energy: -59.951 bonds (distance) P-C4' energy: -63.344 flat angles C4'-P-C4' energy: -68.990 flat angles P-C4'-P energy: -46.837 tors. eta vs tors. theta energy: -61.745 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -846.862979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.862979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.425227 (E_RNA) where: Base-Base interactions energy: -583.087 where: short stacking energy: -232.264 Base-Backbone interact. energy: -0.832 local terms energy: -266.507200 where: bonds (distance) C4'-P energy: -58.489 bonds (distance) P-C4' energy: -63.057 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -40.352 tors. eta vs tors. theta energy: -53.686 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -835.395252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.395252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.703856 (E_RNA) where: Base-Base interactions energy: -560.784 where: short stacking energy: -244.946 Base-Backbone interact. energy: -1.049 local terms energy: -274.870590 where: bonds (distance) C4'-P energy: -55.548 bonds (distance) P-C4' energy: -63.702 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -42.086 tors. eta vs tors. theta energy: -58.025 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -773.291419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.291419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.739858 (E_RNA) where: Base-Base interactions energy: -516.407 where: short stacking energy: -226.575 Base-Backbone interact. energy: 0.423 local terms energy: -260.755880 where: bonds (distance) C4'-P energy: -58.480 bonds (distance) P-C4' energy: -62.543 flat angles C4'-P-C4' energy: -62.470 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -52.800 Dist. restrs. and SS energy: 3.448 (S_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: 26 Temperature: 1.300000 Total energy: -750.071005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.071005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.531130 (E_RNA) where: Base-Base interactions energy: -507.971 where: short stacking energy: -208.380 Base-Backbone interact. energy: 0.463 local terms energy: -245.023784 where: bonds (distance) C4'-P energy: -53.841 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -58.472 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -713.115464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.115464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.106222 (E_RNA) where: Base-Base interactions energy: -476.543 where: short stacking energy: -202.176 Base-Backbone interact. energy: -0.904 local terms energy: -243.658666 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -63.384 flat angles C4'-P-C4' energy: -56.581 flat angles P-C4'-P energy: -43.891 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 7.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1109.932592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.932592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.823875 (E_RNA) where: Base-Base interactions energy: -772.703 where: short stacking energy: -310.275 Base-Backbone interact. energy: -0.215 local terms energy: -340.905873 where: bonds (distance) C4'-P energy: -60.214 bonds (distance) P-C4' energy: -70.674 flat angles C4'-P-C4' energy: -69.032 flat angles P-C4'-P energy: -54.885 tors. eta vs tors. theta energy: -86.101 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1098.286713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.286713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.563288 (E_RNA) where: Base-Base interactions energy: -776.760 where: short stacking energy: -291.675 Base-Backbone interact. energy: -2.035 local terms energy: -320.767986 where: bonds (distance) C4'-P energy: -65.839 bonds (distance) P-C4' energy: -69.482 flat angles C4'-P-C4' energy: -70.491 flat angles P-C4'-P energy: -44.589 tors. eta vs tors. theta energy: -70.366 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1037.084371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.084371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.186680 (E_RNA) where: Base-Base interactions energy: -686.820 where: short stacking energy: -309.176 Base-Backbone interact. energy: 0.582 local terms energy: -357.948241 where: bonds (distance) C4'-P energy: -72.087 bonds (distance) P-C4' energy: -69.936 flat angles C4'-P-C4' energy: -72.051 flat angles P-C4'-P energy: -54.305 tors. eta vs tors. theta energy: -89.570 Dist. restrs. and SS energy: 7.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1006.350123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.350123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.274399 (E_RNA) where: Base-Base interactions energy: -666.730 where: short stacking energy: -303.761 Base-Backbone interact. energy: -1.866 local terms energy: -341.678663 where: bonds (distance) C4'-P energy: -56.149 bonds (distance) P-C4' energy: -68.877 flat angles C4'-P-C4' energy: -76.484 flat angles P-C4'-P energy: -54.359 tors. eta vs tors. theta energy: -85.810 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -923.415863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.415863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.443728 (E_RNA) where: Base-Base interactions energy: -606.239 where: short stacking energy: -273.498 Base-Backbone interact. energy: -1.899 local terms energy: -320.306239 where: bonds (distance) C4'-P energy: -69.606 bonds (distance) P-C4' energy: -72.882 flat angles C4'-P-C4' energy: -69.518 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -67.121 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -846.225946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.225946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.831252 (E_RNA) where: Base-Base interactions energy: -568.605 where: short stacking energy: -231.764 Base-Backbone interact. energy: -1.370 local terms energy: -276.856370 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -57.715 flat angles C4'-P-C4' energy: -68.511 flat angles P-C4'-P energy: -44.351 tors. eta vs tors. theta energy: -56.708 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -800.758463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.758463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.196554 (E_RNA) where: Base-Base interactions energy: -544.244 where: short stacking energy: -243.056 Base-Backbone interact. energy: -1.797 local terms energy: -262.156183 where: bonds (distance) C4'-P energy: -54.041 bonds (distance) P-C4' energy: -53.564 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -62.883 Dist. restrs. and SS energy: 7.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -770.686045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.686045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.417436 (E_RNA) where: Base-Base interactions energy: -520.194 where: short stacking energy: -204.008 Base-Backbone interact. energy: -0.849 local terms energy: -252.374710 where: bonds (distance) C4'-P energy: -59.316 bonds (distance) P-C4' energy: -62.338 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -40.980 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 2.731 (S_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: -733.931586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.931586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.196931 (E_RNA) where: Base-Base interactions energy: -503.138 where: short stacking energy: -201.158 Base-Backbone interact. energy: -2.125 local terms energy: -237.933721 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -60.005 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 9.265 (S_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: 27 Temperature: 1.350000 Total energy: -744.077584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.077584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.031634 (E_RNA) where: Base-Base interactions energy: -522.028 where: short stacking energy: -218.538 Base-Backbone interact. energy: -1.524 local terms energy: -223.479504 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -53.869 flat angles C4'-P-C4' energy: -67.291 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1161.059673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.059673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.341385 (E_RNA) where: Base-Base interactions energy: -806.960 where: short stacking energy: -309.537 Base-Backbone interact. energy: -2.818 local terms energy: -351.563575 where: bonds (distance) C4'-P energy: -70.036 bonds (distance) P-C4' energy: -63.072 flat angles C4'-P-C4' energy: -77.941 flat angles P-C4'-P energy: -55.065 tors. eta vs tors. theta energy: -85.451 Dist. restrs. and SS energy: 0.282 (S_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: 28 Temperature: 0.950000 Total energy: -1075.522222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.522222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.918196 (E_RNA) where: Base-Base interactions energy: -747.361 where: short stacking energy: -304.364 Base-Backbone interact. energy: 0.079 local terms energy: -333.636769 where: bonds (distance) C4'-P energy: -66.971 bonds (distance) P-C4' energy: -66.107 flat angles C4'-P-C4' energy: -63.454 flat angles P-C4'-P energy: -53.709 tors. eta vs tors. theta energy: -83.395 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1021.037573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.037573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.660841 (E_RNA) where: Base-Base interactions energy: -689.252 where: short stacking energy: -308.857 Base-Backbone interact. energy: 2.063 local terms energy: -336.471511 where: bonds (distance) C4'-P energy: -66.356 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -73.482 flat angles P-C4'-P energy: -53.866 tors. eta vs tors. theta energy: -85.638 Dist. restrs. and SS energy: 2.623 (S_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: 28 Temperature: 1.050000 Total energy: -1039.855776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.855776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.782199 (E_RNA) where: Base-Base interactions energy: -695.279 where: short stacking energy: -280.486 Base-Backbone interact. energy: -1.716 local terms energy: -346.786817 where: bonds (distance) C4'-P energy: -63.751 bonds (distance) P-C4' energy: -77.203 flat angles C4'-P-C4' energy: -81.772 flat angles P-C4'-P energy: -47.105 tors. eta vs tors. theta energy: -76.956 Dist. restrs. and SS energy: 3.926 (S_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: 28 Temperature: 1.100000 Total energy: -922.434246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.434246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.272397 (E_RNA) where: Base-Base interactions energy: -617.417 where: short stacking energy: -260.547 Base-Backbone interact. energy: -1.676 local terms energy: -305.179092 where: bonds (distance) C4'-P energy: -71.661 bonds (distance) P-C4' energy: -62.108 flat angles C4'-P-C4' energy: -67.732 flat angles P-C4'-P energy: -43.625 tors. eta vs tors. theta energy: -60.054 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -884.867504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.867504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.742160 (E_RNA) where: Base-Base interactions energy: -591.519 where: short stacking energy: -260.791 Base-Backbone interact. energy: 0.202 local terms energy: -294.425711 where: bonds (distance) C4'-P energy: -59.545 bonds (distance) P-C4' energy: -72.517 flat angles C4'-P-C4' energy: -67.850 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -57.865 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -823.402618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.402618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.228176 (E_RNA) where: Base-Base interactions energy: -558.361 where: short stacking energy: -238.952 Base-Backbone interact. energy: -4.771 local terms energy: -262.096655 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -55.171 flat angles C4'-P-C4' energy: -63.239 flat angles P-C4'-P energy: -41.022 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -764.611543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.611543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.416168 (E_RNA) where: Base-Base interactions energy: -526.936 where: short stacking energy: -217.848 Base-Backbone interact. energy: 0.928 local terms energy: -242.407712 where: bonds (distance) C4'-P energy: -60.902 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -58.240 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -737.663000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.663000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.855075 (E_RNA) where: Base-Base interactions energy: -498.001 where: short stacking energy: -199.508 Base-Backbone interact. energy: -0.327 local terms energy: -245.526662 where: bonds (distance) C4'-P energy: -50.690 bonds (distance) P-C4' energy: -55.755 flat angles C4'-P-C4' energy: -54.283 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -721.026770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.026770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.744290 (E_RNA) where: Base-Base interactions energy: -490.350 where: short stacking energy: -191.510 Base-Backbone interact. energy: -1.258 local terms energy: -233.136535 where: bonds (distance) C4'-P energy: -57.596 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -54.520 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1154.273890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.273890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.091131 (E_RNA) where: Base-Base interactions energy: -821.678 where: short stacking energy: -316.523 Base-Backbone interact. energy: -2.954 local terms energy: -331.459288 where: bonds (distance) C4'-P energy: -57.077 bonds (distance) P-C4' energy: -65.165 flat angles C4'-P-C4' energy: -71.727 flat angles P-C4'-P energy: -56.862 tors. eta vs tors. theta energy: -80.628 Dist. restrs. and SS energy: 1.817 (S_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: 29 Temperature: 0.950000 Total energy: -1092.404313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.404313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.636192 (E_RNA) where: Base-Base interactions energy: -751.989 where: short stacking energy: -311.441 Base-Backbone interact. energy: -1.329 local terms energy: -342.318599 where: bonds (distance) C4'-P energy: -62.995 bonds (distance) P-C4' energy: -68.213 flat angles C4'-P-C4' energy: -68.150 flat angles P-C4'-P energy: -55.287 tors. eta vs tors. theta energy: -87.675 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1046.146459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.146459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.541887 (E_RNA) where: Base-Base interactions energy: -712.386 where: short stacking energy: -312.824 Base-Backbone interact. energy: 1.492 local terms energy: -336.648250 where: bonds (distance) C4'-P energy: -67.848 bonds (distance) P-C4' energy: -69.597 flat angles C4'-P-C4' energy: -72.011 flat angles P-C4'-P energy: -45.659 tors. eta vs tors. theta energy: -81.533 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1018.936826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.936826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.649999 (E_RNA) where: Base-Base interactions energy: -701.917 where: short stacking energy: -293.654 Base-Backbone interact. energy: -1.462 local terms energy: -318.271285 where: bonds (distance) C4'-P energy: -62.533 bonds (distance) P-C4' energy: -60.150 flat angles C4'-P-C4' energy: -64.470 flat angles P-C4'-P energy: -47.180 tors. eta vs tors. theta energy: -83.939 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -975.511651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.511651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.383633 (E_RNA) where: Base-Base interactions energy: -657.082 where: short stacking energy: -277.921 Base-Backbone interact. energy: 1.078 local terms energy: -322.379379 where: bonds (distance) C4'-P energy: -67.052 bonds (distance) P-C4' energy: -63.575 flat angles C4'-P-C4' energy: -74.118 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -77.895 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -857.997084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.997084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.166622 (E_RNA) where: Base-Base interactions energy: -574.602 where: short stacking energy: -248.552 Base-Backbone interact. energy: -2.295 local terms energy: -282.269147 where: bonds (distance) C4'-P energy: -56.196 bonds (distance) P-C4' energy: -64.874 flat angles C4'-P-C4' energy: -57.580 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -62.044 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -871.470630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.470630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.448845 (E_RNA) where: Base-Base interactions energy: -594.097 where: short stacking energy: -254.011 Base-Backbone interact. energy: -1.369 local terms energy: -277.982909 where: bonds (distance) C4'-P energy: -63.212 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -45.689 tors. eta vs tors. theta energy: -66.876 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -795.489570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.489570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.308377 (E_RNA) where: Base-Base interactions energy: -539.934 where: short stacking energy: -239.211 Base-Backbone interact. energy: 4.324 local terms energy: -269.698748 where: bonds (distance) C4'-P energy: -55.204 bonds (distance) P-C4' energy: -60.404 flat angles C4'-P-C4' energy: -66.482 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: 9.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -743.160533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.160533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.991431 (E_RNA) where: Base-Base interactions energy: -495.785 where: short stacking energy: -164.218 Base-Backbone interact. energy: 1.990 local terms energy: -250.196833 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -61.437 flat angles C4'-P-C4' energy: -62.499 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -739.717265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.717265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.571333 (E_RNA) where: Base-Base interactions energy: -476.897 where: short stacking energy: -203.446 Base-Backbone interact. energy: -0.179 local terms energy: -265.494974 where: bonds (distance) C4'-P energy: -70.469 bonds (distance) P-C4' energy: -61.360 flat angles C4'-P-C4' energy: -60.057 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1115.762868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.762868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.945417 (E_RNA) where: Base-Base interactions energy: -777.482 where: short stacking energy: -320.554 Base-Backbone interact. energy: 0.911 local terms energy: -345.374295 where: bonds (distance) C4'-P energy: -65.730 bonds (distance) P-C4' energy: -65.994 flat angles C4'-P-C4' energy: -77.469 flat angles P-C4'-P energy: -46.604 tors. eta vs tors. theta energy: -89.577 Dist. restrs. and SS energy: 6.183 (S_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: 30 Temperature: 0.950000 Total energy: -1091.673102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.673102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.178120 (E_RNA) where: Base-Base interactions energy: -757.930 where: short stacking energy: -308.436 Base-Backbone interact. energy: -0.483 local terms energy: -340.765071 where: bonds (distance) C4'-P energy: -71.851 bonds (distance) P-C4' energy: -58.822 flat angles C4'-P-C4' energy: -74.731 flat angles P-C4'-P energy: -53.573 tors. eta vs tors. theta energy: -81.788 Dist. restrs. and SS energy: 7.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1037.907706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.907706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.465133 (E_RNA) where: Base-Base interactions energy: -704.239 where: short stacking energy: -281.389 Base-Backbone interact. energy: -0.318 local terms energy: -334.908059 where: bonds (distance) C4'-P energy: -63.824 bonds (distance) P-C4' energy: -73.761 flat angles C4'-P-C4' energy: -70.058 flat angles P-C4'-P energy: -48.750 tors. eta vs tors. theta energy: -78.515 Dist. restrs. and SS energy: 1.557 (S_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: 30 Temperature: 1.050000 Total energy: -1000.642578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.642578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.760070 (E_RNA) where: Base-Base interactions energy: -683.424 where: short stacking energy: -296.196 Base-Backbone interact. energy: -4.069 local terms energy: -315.266243 where: bonds (distance) C4'-P energy: -55.413 bonds (distance) P-C4' energy: -57.935 flat angles C4'-P-C4' energy: -65.600 flat angles P-C4'-P energy: -50.038 tors. eta vs tors. theta energy: -86.280 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. 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: -887.735311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.735311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.036435 (E_RNA) where: Base-Base interactions energy: -585.861 where: short stacking energy: -243.899 Base-Backbone interact. energy: -2.396 local terms energy: -304.779012 where: bonds (distance) C4'-P energy: -59.636 bonds (distance) P-C4' energy: -69.627 flat angles C4'-P-C4' energy: -70.945 flat angles P-C4'-P energy: -45.362 tors. eta vs tors. theta energy: -59.209 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -901.714281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.714281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.388018 (E_RNA) where: Base-Base interactions energy: -612.829 where: short stacking energy: -257.271 Base-Backbone interact. energy: -1.224 local terms energy: -288.335100 where: bonds (distance) C4'-P energy: -56.336 bonds (distance) P-C4' energy: -61.033 flat angles C4'-P-C4' energy: -71.493 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -58.522 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -894.814845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.814845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.862333 (E_RNA) where: Base-Base interactions energy: -588.845 where: short stacking energy: -261.186 Base-Backbone interact. energy: -1.947 local terms energy: -305.069383 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -61.900 flat angles C4'-P-C4' energy: -65.938 flat angles P-C4'-P energy: -47.465 tors. eta vs tors. theta energy: -82.015 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -757.630736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.630736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.176742 (E_RNA) where: Base-Base interactions energy: -504.710 where: short stacking energy: -219.892 Base-Backbone interact. energy: 0.065 local terms energy: -255.532311 where: bonds (distance) C4'-P energy: -57.041 bonds (distance) P-C4' energy: -55.820 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -43.087 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -702.324246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.324246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.297875 (E_RNA) where: Base-Base interactions energy: -462.063 where: short stacking energy: -202.234 Base-Backbone interact. energy: -0.496 local terms energy: -245.739351 where: bonds (distance) C4'-P energy: -60.844 bonds (distance) P-C4' energy: -52.946 flat angles C4'-P-C4' energy: -63.174 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -712.164019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.164019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.673005 (E_RNA) where: Base-Base interactions energy: -471.524 where: short stacking energy: -202.833 Base-Backbone interact. energy: 0.681 local terms energy: -247.830496 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -63.428 flat angles P-C4'-P energy: -42.454 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: 6.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1151.787664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.787664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.621573 (E_RNA) where: Base-Base interactions energy: -793.815 where: short stacking energy: -318.144 Base-Backbone interact. energy: -1.777 local terms energy: -357.029517 where: bonds (distance) C4'-P energy: -70.020 bonds (distance) P-C4' energy: -73.497 flat angles C4'-P-C4' energy: -78.767 flat angles P-C4'-P energy: -49.886 tors. eta vs tors. theta energy: -84.859 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1103.403480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.403480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.832595 (E_RNA) where: Base-Base interactions energy: -758.343 where: short stacking energy: -311.955 Base-Backbone interact. energy: 1.101 local terms energy: -348.590979 where: bonds (distance) C4'-P energy: -72.333 bonds (distance) P-C4' energy: -69.960 flat angles C4'-P-C4' energy: -77.038 flat angles P-C4'-P energy: -46.039 tors. eta vs tors. theta energy: -83.222 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1032.502057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.502057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.838304 (E_RNA) where: Base-Base interactions energy: -711.605 where: short stacking energy: -304.490 Base-Backbone interact. energy: -1.145 local terms energy: -321.087492 where: bonds (distance) C4'-P energy: -62.316 bonds (distance) P-C4' energy: -51.798 flat angles C4'-P-C4' energy: -75.114 flat angles P-C4'-P energy: -55.516 tors. eta vs tors. theta energy: -76.344 Dist. restrs. and SS energy: 1.336 (S_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: 31 Temperature: 1.050000 Total energy: -1013.445810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.445810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.960410 (E_RNA) where: Base-Base interactions energy: -693.406 where: short stacking energy: -296.036 Base-Backbone interact. energy: 3.287 local terms energy: -325.841461 where: bonds (distance) C4'-P energy: -63.167 bonds (distance) P-C4' energy: -65.131 flat angles C4'-P-C4' energy: -75.176 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -84.950 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. 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: -938.208630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.208630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.843687 (E_RNA) where: Base-Base interactions energy: -629.885 where: short stacking energy: -274.477 Base-Backbone interact. energy: -1.584 local terms energy: -307.375244 where: bonds (distance) C4'-P energy: -63.786 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -72.942 flat angles P-C4'-P energy: -42.093 tors. eta vs tors. theta energy: -77.433 Dist. restrs. and SS energy: 0.635 (S_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: 31 Temperature: 1.150000 Total energy: -885.909868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.909868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.807650 (E_RNA) where: Base-Base interactions energy: -624.815 where: short stacking energy: -248.805 Base-Backbone interact. energy: 4.955 local terms energy: -266.947494 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -62.782 flat angles C4'-P-C4' energy: -68.143 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -60.052 Dist. restrs. and SS energy: 0.898 (S_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: 31 Temperature: 1.200000 Total energy: -868.711693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.711693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.639332 (E_RNA) where: Base-Base interactions energy: -578.355 where: short stacking energy: -250.012 Base-Backbone interact. energy: -2.148 local terms energy: -291.135711 where: bonds (distance) C4'-P energy: -65.774 bonds (distance) P-C4' energy: -63.189 flat angles C4'-P-C4' energy: -55.932 flat angles P-C4'-P energy: -44.314 tors. eta vs tors. theta energy: -61.926 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -769.757481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.757481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.566759 (E_RNA) where: Base-Base interactions energy: -521.165 where: short stacking energy: -228.098 Base-Backbone interact. energy: 0.188 local terms energy: -250.589250 where: bonds (distance) C4'-P energy: -50.810 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -63.316 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 1.809 (S_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: 31 Temperature: 1.300000 Total energy: -726.306552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.306552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.626641 (E_RNA) where: Base-Base interactions energy: -485.299 where: short stacking energy: -206.681 Base-Backbone interact. energy: -0.399 local terms energy: -244.928954 where: bonds (distance) C4'-P energy: -51.984 bonds (distance) P-C4' energy: -69.296 flat angles C4'-P-C4' energy: -62.619 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 4.320 (S_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: 31 Temperature: 1.350000 Total energy: -724.395943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.395943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.288697 (E_RNA) where: Base-Base interactions energy: -485.213 where: short stacking energy: -196.785 Base-Backbone interact. energy: -3.162 local terms energy: -238.913750 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -58.910 flat angles C4'-P-C4' energy: -58.401 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1155.189308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.189308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.171228 (E_RNA) where: Base-Base interactions energy: -794.575 where: short stacking energy: -312.975 Base-Backbone interact. energy: -3.063 local terms energy: -359.534184 where: bonds (distance) C4'-P energy: -78.460 bonds (distance) P-C4' energy: -73.669 flat angles C4'-P-C4' energy: -76.304 flat angles P-C4'-P energy: -47.464 tors. eta vs tors. theta energy: -83.637 Dist. restrs. and SS energy: 1.982 (S_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: 32 Temperature: 0.950000 Total energy: -1103.002880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.002880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.068922 (E_RNA) where: Base-Base interactions energy: -757.172 where: short stacking energy: -306.470 Base-Backbone interact. energy: -2.518 local terms energy: -345.379130 where: bonds (distance) C4'-P energy: -71.499 bonds (distance) P-C4' energy: -62.852 flat angles C4'-P-C4' energy: -74.698 flat angles P-C4'-P energy: -53.642 tors. eta vs tors. theta energy: -82.689 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1059.181443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.181443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.844416 (E_RNA) where: Base-Base interactions energy: -726.147 where: short stacking energy: -299.738 Base-Backbone interact. energy: -1.179 local terms energy: -333.518103 where: bonds (distance) C4'-P energy: -53.108 bonds (distance) P-C4' energy: -69.678 flat angles C4'-P-C4' energy: -75.677 flat angles P-C4'-P energy: -44.759 tors. eta vs tors. theta energy: -90.297 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1026.903554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.903554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.167028 (E_RNA) where: Base-Base interactions energy: -709.374 where: short stacking energy: -302.796 Base-Backbone interact. energy: 1.330 local terms energy: -321.122695 where: bonds (distance) C4'-P energy: -64.337 bonds (distance) P-C4' energy: -60.166 flat angles C4'-P-C4' energy: -71.831 flat angles P-C4'-P energy: -47.499 tors. eta vs tors. theta energy: -77.290 Dist. restrs. and SS energy: 2.263 (S_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: 32 Temperature: 1.100000 Total energy: -944.994343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.994343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.380797 (E_RNA) where: Base-Base interactions energy: -645.579 where: short stacking energy: -266.496 Base-Backbone interact. energy: -0.582 local terms energy: -299.219596 where: bonds (distance) C4'-P energy: -61.362 bonds (distance) P-C4' energy: -59.711 flat angles C4'-P-C4' energy: -63.881 flat angles P-C4'-P energy: -55.305 tors. eta vs tors. theta energy: -58.960 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -887.541672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.541672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.959138 (E_RNA) where: Base-Base interactions energy: -597.790 where: short stacking energy: -255.340 Base-Backbone interact. energy: -0.540 local terms energy: -290.628972 where: bonds (distance) C4'-P energy: -53.840 bonds (distance) P-C4' energy: -59.010 flat angles C4'-P-C4' energy: -75.524 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -64.031 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -882.944987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.944987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.962346 (E_RNA) where: Base-Base interactions energy: -588.668 where: short stacking energy: -255.689 Base-Backbone interact. energy: -2.250 local terms energy: -295.043962 where: bonds (distance) C4'-P energy: -61.724 bonds (distance) P-C4' energy: -68.728 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -44.308 tors. eta vs tors. theta energy: -63.611 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -772.123640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.123640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.421722 (E_RNA) where: Base-Base interactions energy: -517.055 where: short stacking energy: -214.120 Base-Backbone interact. energy: -2.037 local terms energy: -254.329600 where: bonds (distance) C4'-P energy: -58.823 bonds (distance) P-C4' energy: -57.490 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 1.298 (S_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: 32 Temperature: 1.300000 Total energy: -773.563677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.563677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.503569 (E_RNA) where: Base-Base interactions energy: -511.779 where: short stacking energy: -207.771 Base-Backbone interact. energy: -1.622 local terms energy: -262.102208 where: bonds (distance) C4'-P energy: -58.944 bonds (distance) P-C4' energy: -54.440 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -55.551 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -707.916425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.916425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.588714 (E_RNA) where: Base-Base interactions energy: -466.070 where: short stacking energy: -202.940 Base-Backbone interact. energy: -0.107 local terms energy: -247.411935 where: bonds (distance) C4'-P energy: -58.885 bonds (distance) P-C4' energy: -58.423 flat angles C4'-P-C4' energy: -60.752 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1187.061137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.061137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.961814 (E_RNA) where: Base-Base interactions energy: -833.276 where: short stacking energy: -322.950 Base-Backbone interact. energy: -3.639 local terms energy: -351.046599 where: bonds (distance) C4'-P energy: -58.645 bonds (distance) P-C4' energy: -65.009 flat angles C4'-P-C4' energy: -81.045 flat angles P-C4'-P energy: -59.777 tors. eta vs tors. theta energy: -86.570 Dist. restrs. and SS energy: 0.901 (S_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: 33 Temperature: 0.950000 Total energy: -1097.843171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.843171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.392707 (E_RNA) where: Base-Base interactions energy: -757.403 where: short stacking energy: -292.305 Base-Backbone interact. energy: -3.444 local terms energy: -339.546011 where: bonds (distance) C4'-P energy: -62.129 bonds (distance) P-C4' energy: -68.874 flat angles C4'-P-C4' energy: -77.256 flat angles P-C4'-P energy: -48.083 tors. eta vs tors. theta energy: -83.203 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1063.538356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.538356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.520582 (E_RNA) where: Base-Base interactions energy: -729.813 where: short stacking energy: -325.736 Base-Backbone interact. energy: -1.451 local terms energy: -337.256325 where: bonds (distance) C4'-P energy: -60.501 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -80.481 flat angles P-C4'-P energy: -49.673 tors. eta vs tors. theta energy: -91.969 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1035.132487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.132487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.404011 (E_RNA) where: Base-Base interactions energy: -711.945 where: short stacking energy: -294.324 Base-Backbone interact. energy: 1.108 local terms energy: -327.566751 where: bonds (distance) C4'-P energy: -59.480 bonds (distance) P-C4' energy: -65.009 flat angles C4'-P-C4' energy: -67.377 flat angles P-C4'-P energy: -50.435 tors. eta vs tors. theta energy: -85.265 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -966.686345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.686345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.382757 (E_RNA) where: Base-Base interactions energy: -656.308 where: short stacking energy: -290.619 Base-Backbone interact. energy: -0.840 local terms energy: -314.235167 where: bonds (distance) C4'-P energy: -57.332 bonds (distance) P-C4' energy: -60.011 flat angles C4'-P-C4' energy: -73.340 flat angles P-C4'-P energy: -50.802 tors. eta vs tors. theta energy: -72.750 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -913.985109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.985109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.771030 (E_RNA) where: Base-Base interactions energy: -610.119 where: short stacking energy: -249.567 Base-Backbone interact. energy: -1.608 local terms energy: -307.044787 where: bonds (distance) C4'-P energy: -61.845 bonds (distance) P-C4' energy: -54.719 flat angles C4'-P-C4' energy: -75.586 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -74.321 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -846.411599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.411599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.670691 (E_RNA) where: Base-Base interactions energy: -565.475 where: short stacking energy: -229.944 Base-Backbone interact. energy: -0.407 local terms energy: -286.789273 where: bonds (distance) C4'-P energy: -61.965 bonds (distance) P-C4' energy: -57.415 flat angles C4'-P-C4' energy: -65.127 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -62.538 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -756.252204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.252204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.228304 (E_RNA) where: Base-Base interactions energy: -475.435 where: short stacking energy: -208.075 Base-Backbone interact. energy: -2.285 local terms energy: -280.507668 where: bonds (distance) C4'-P energy: -65.592 bonds (distance) P-C4' energy: -63.969 flat angles C4'-P-C4' energy: -61.845 flat angles P-C4'-P energy: -44.411 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -781.267303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.267303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.484527 (E_RNA) where: Base-Base interactions energy: -519.168 where: short stacking energy: -222.469 Base-Backbone interact. energy: -0.457 local terms energy: -262.858998 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -58.492 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -64.730 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -775.289144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.289144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.093932 (E_RNA) where: Base-Base interactions energy: -526.440 where: short stacking energy: -209.545 Base-Backbone interact. energy: -2.514 local terms energy: -252.139949 where: bonds (distance) C4'-P energy: -49.647 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -42.275 tors. eta vs tors. theta energy: -55.385 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1162.775255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.775255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.739474 (E_RNA) where: Base-Base interactions energy: -816.565 where: short stacking energy: -306.220 Base-Backbone interact. energy: -3.508 local terms energy: -343.667107 where: bonds (distance) C4'-P energy: -65.916 bonds (distance) P-C4' energy: -66.978 flat angles C4'-P-C4' energy: -73.258 flat angles P-C4'-P energy: -48.671 tors. eta vs tors. theta energy: -88.844 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1086.312702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.312702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.451281 (E_RNA) where: Base-Base interactions energy: -758.915 where: short stacking energy: -299.013 Base-Backbone interact. energy: -0.219 local terms energy: -334.317592 where: bonds (distance) C4'-P energy: -65.805 bonds (distance) P-C4' energy: -65.045 flat angles C4'-P-C4' energy: -71.743 flat angles P-C4'-P energy: -53.042 tors. eta vs tors. theta energy: -78.683 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1078.370395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.370395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.548195 (E_RNA) where: Base-Base interactions energy: -735.707 where: short stacking energy: -319.838 Base-Backbone interact. energy: -0.651 local terms energy: -344.189508 where: bonds (distance) C4'-P energy: -62.461 bonds (distance) P-C4' energy: -65.754 flat angles C4'-P-C4' energy: -75.546 flat angles P-C4'-P energy: -56.447 tors. eta vs tors. theta energy: -83.981 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -991.667478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.667478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.799920 (E_RNA) where: Base-Base interactions energy: -661.268 where: short stacking energy: -298.511 Base-Backbone interact. energy: -1.202 local terms energy: -333.329563 where: bonds (distance) C4'-P energy: -59.218 bonds (distance) P-C4' energy: -69.464 flat angles C4'-P-C4' energy: -75.269 flat angles P-C4'-P energy: -42.286 tors. eta vs tors. theta energy: -87.092 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -921.854123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.854123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.381165 (E_RNA) where: Base-Base interactions energy: -634.983 where: short stacking energy: -255.070 Base-Backbone interact. energy: -0.588 local terms energy: -288.810194 where: bonds (distance) C4'-P energy: -55.442 bonds (distance) P-C4' energy: -69.994 flat angles C4'-P-C4' energy: -63.732 flat angles P-C4'-P energy: -47.426 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -952.175097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.175097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.691319 (E_RNA) where: Base-Base interactions energy: -634.061 where: short stacking energy: -249.892 Base-Backbone interact. energy: -1.089 local terms energy: -318.541903 where: bonds (distance) C4'-P energy: -67.799 bonds (distance) P-C4' energy: -69.488 flat angles C4'-P-C4' energy: -79.989 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -61.822 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -888.697040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.697040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.530907 (E_RNA) where: Base-Base interactions energy: -610.388 where: short stacking energy: -272.806 Base-Backbone interact. energy: -0.407 local terms energy: -280.735252 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -57.649 flat angles C4'-P-C4' energy: -65.376 flat angles P-C4'-P energy: -43.383 tors. eta vs tors. theta energy: -65.840 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -732.484015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.484015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.934369 (E_RNA) where: Base-Base interactions energy: -472.218 where: short stacking energy: -205.682 Base-Backbone interact. energy: -0.441 local terms energy: -262.276064 where: bonds (distance) C4'-P energy: -64.984 bonds (distance) P-C4' energy: -62.172 flat angles C4'-P-C4' energy: -61.203 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -752.488098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.488098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.647045 (E_RNA) where: Base-Base interactions energy: -508.230 where: short stacking energy: -216.598 Base-Backbone interact. energy: -0.624 local terms energy: -250.793366 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -64.910 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 7.159 (S_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: 34 Temperature: 1.350000 Total energy: -760.052718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.052718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.533021 (E_RNA) where: Base-Base interactions energy: -489.813 where: short stacking energy: -192.429 Base-Backbone interact. energy: -1.187 local terms energy: -270.533206 where: bonds (distance) C4'-P energy: -59.195 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -63.941 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -57.976 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1176.949177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.949177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.740249 (E_RNA) where: Base-Base interactions energy: -830.373 where: short stacking energy: -319.248 Base-Backbone interact. energy: -2.934 local terms energy: -344.433350 where: bonds (distance) C4'-P energy: -65.004 bonds (distance) P-C4' energy: -74.728 flat angles C4'-P-C4' energy: -76.028 flat angles P-C4'-P energy: -43.087 tors. eta vs tors. theta energy: -85.586 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1077.059442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.059442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.004186 (E_RNA) where: Base-Base interactions energy: -724.463 where: short stacking energy: -293.413 Base-Backbone interact. energy: 0.014 local terms energy: -353.555047 where: bonds (distance) C4'-P energy: -70.874 bonds (distance) P-C4' energy: -73.848 flat angles C4'-P-C4' energy: -73.757 flat angles P-C4'-P energy: -55.417 tors. eta vs tors. theta energy: -79.659 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1054.743673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.743673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.024381 (E_RNA) where: Base-Base interactions energy: -727.312 where: short stacking energy: -288.236 Base-Backbone interact. energy: -1.733 local terms energy: -333.978876 where: bonds (distance) C4'-P energy: -66.473 bonds (distance) P-C4' energy: -70.128 flat angles C4'-P-C4' energy: -68.330 flat angles P-C4'-P energy: -49.658 tors. eta vs tors. theta energy: -79.390 Dist. restrs. and SS energy: 8.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -975.171691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.171691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.515222 (E_RNA) where: Base-Base interactions energy: -664.553 where: short stacking energy: -280.402 Base-Backbone interact. energy: -0.770 local terms energy: -317.192528 where: bonds (distance) C4'-P energy: -53.892 bonds (distance) P-C4' energy: -59.877 flat angles C4'-P-C4' energy: -73.984 flat angles P-C4'-P energy: -52.146 tors. eta vs tors. theta energy: -77.293 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -954.034194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.034194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.312947 (E_RNA) where: Base-Base interactions energy: -649.051 where: short stacking energy: -287.114 Base-Backbone interact. energy: -1.718 local terms energy: -308.544052 where: bonds (distance) C4'-P energy: -64.062 bonds (distance) P-C4' energy: -59.506 flat angles C4'-P-C4' energy: -64.557 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -82.137 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -930.461326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.461326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.868713 (E_RNA) where: Base-Base interactions energy: -636.571 where: short stacking energy: -287.021 Base-Backbone interact. energy: 0.260 local terms energy: -297.557608 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -71.185 flat angles P-C4'-P energy: -47.413 tors. eta vs tors. theta energy: -76.634 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -833.148556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.148556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.881700 (E_RNA) where: Base-Base interactions energy: -561.279 where: short stacking energy: -245.356 Base-Backbone interact. energy: 0.343 local terms energy: -272.945201 where: bonds (distance) C4'-P energy: -61.814 bonds (distance) P-C4' energy: -60.950 flat angles C4'-P-C4' energy: -64.094 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -805.709766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.709766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.099403 (E_RNA) where: Base-Base interactions energy: -539.653 where: short stacking energy: -232.278 Base-Backbone interact. energy: -1.169 local terms energy: -272.277892 where: bonds (distance) C4'-P energy: -57.382 bonds (distance) P-C4' energy: -61.237 flat angles C4'-P-C4' energy: -69.792 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -53.209 Dist. restrs. and SS energy: 7.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -756.637315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.637315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.293947 (E_RNA) where: Base-Base interactions energy: -504.291 where: short stacking energy: -215.801 Base-Backbone interact. energy: -0.748 local terms energy: -255.254292 where: bonds (distance) C4'-P energy: -58.148 bonds (distance) P-C4' energy: -59.257 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 3.657 (S_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: 35 Temperature: 1.350000 Total energy: -710.587555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.587555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.059998 (E_RNA) where: Base-Base interactions energy: -483.990 where: short stacking energy: -196.214 Base-Backbone interact. energy: -0.281 local terms energy: -228.789028 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -52.576 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1183.483920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.483920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.171710 (E_RNA) where: Base-Base interactions energy: -852.229 where: short stacking energy: -317.085 Base-Backbone interact. energy: -1.767 local terms energy: -330.174842 where: bonds (distance) C4'-P energy: -69.163 bonds (distance) P-C4' energy: -61.489 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -47.075 tors. eta vs tors. theta energy: -93.745 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1049.226290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.226290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.004096 (E_RNA) where: Base-Base interactions energy: -711.667 where: short stacking energy: -291.148 Base-Backbone interact. energy: -1.741 local terms energy: -336.595831 where: bonds (distance) C4'-P energy: -67.502 bonds (distance) P-C4' energy: -66.432 flat angles C4'-P-C4' energy: -71.953 flat angles P-C4'-P energy: -53.063 tors. eta vs tors. theta energy: -77.646 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1047.981161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.981161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.701197 (E_RNA) where: Base-Base interactions energy: -731.131 where: short stacking energy: -289.841 Base-Backbone interact. energy: -1.574 local terms energy: -317.996277 where: bonds (distance) C4'-P energy: -63.971 bonds (distance) P-C4' energy: -61.990 flat angles C4'-P-C4' energy: -64.536 flat angles P-C4'-P energy: -47.650 tors. eta vs tors. theta energy: -79.850 Dist. restrs. and SS energy: 2.720 (S_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: 36 Temperature: 1.050000 Total energy: -985.165028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.165028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.347689 (E_RNA) where: Base-Base interactions energy: -663.851 where: short stacking energy: -289.902 Base-Backbone interact. energy: -1.543 local terms energy: -322.953675 where: bonds (distance) C4'-P energy: -59.913 bonds (distance) P-C4' energy: -59.855 flat angles C4'-P-C4' energy: -65.565 flat angles P-C4'-P energy: -55.114 tors. eta vs tors. theta energy: -82.507 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -952.031779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.031779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.065447 (E_RNA) where: Base-Base interactions energy: -641.637 where: short stacking energy: -287.313 Base-Backbone interact. energy: -2.075 local terms energy: -309.353397 where: bonds (distance) C4'-P energy: -61.673 bonds (distance) P-C4' energy: -60.304 flat angles C4'-P-C4' energy: -65.314 flat angles P-C4'-P energy: -49.789 tors. eta vs tors. theta energy: -72.273 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -921.055816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.055816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.174957 (E_RNA) where: Base-Base interactions energy: -608.841 where: short stacking energy: -248.346 Base-Backbone interact. energy: -1.406 local terms energy: -314.928057 where: bonds (distance) C4'-P energy: -60.782 bonds (distance) P-C4' energy: -67.488 flat angles C4'-P-C4' energy: -72.295 flat angles P-C4'-P energy: -50.506 tors. eta vs tors. theta energy: -63.857 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -807.290782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.290782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.960160 (E_RNA) where: Base-Base interactions energy: -541.034 where: short stacking energy: -211.275 Base-Backbone interact. energy: -2.011 local terms energy: -265.915240 where: bonds (distance) C4'-P energy: -67.854 bonds (distance) P-C4' energy: -53.572 flat angles C4'-P-C4' energy: -60.683 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -761.608026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.608026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.340313 (E_RNA) where: Base-Base interactions energy: -507.535 where: short stacking energy: -224.552 Base-Backbone interact. energy: 2.029 local terms energy: -257.834512 where: bonds (distance) C4'-P energy: -58.544 bonds (distance) P-C4' energy: -60.804 flat angles C4'-P-C4' energy: -56.098 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 1.732 (S_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: -773.122630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.122630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.874750 (E_RNA) where: Base-Base interactions energy: -514.921 where: short stacking energy: -222.309 Base-Backbone interact. energy: 1.348 local terms energy: -260.301845 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -61.118 flat angles C4'-P-C4' energy: -63.164 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -52.755 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -726.915622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.915622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.036088 (E_RNA) where: Base-Base interactions energy: -497.878 where: short stacking energy: -222.516 Base-Backbone interact. energy: -1.907 local terms energy: -229.251049 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -53.683 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1176.111072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.111072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.322930 (E_RNA) where: Base-Base interactions energy: -823.125 where: short stacking energy: -318.223 Base-Backbone interact. energy: -3.082 local terms energy: -352.115842 where: bonds (distance) C4'-P energy: -70.249 bonds (distance) P-C4' energy: -69.384 flat angles C4'-P-C4' energy: -73.864 flat angles P-C4'-P energy: -53.885 tors. eta vs tors. theta energy: -84.734 Dist. restrs. and SS energy: 2.212 (S_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: 37 Temperature: 0.950000 Total energy: -1071.677834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.677834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.453869 (E_RNA) where: Base-Base interactions energy: -728.734 where: short stacking energy: -308.614 Base-Backbone interact. energy: -1.923 local terms energy: -343.797721 where: bonds (distance) C4'-P energy: -69.929 bonds (distance) P-C4' energy: -66.929 flat angles C4'-P-C4' energy: -73.344 flat angles P-C4'-P energy: -49.969 tors. eta vs tors. theta energy: -83.626 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1034.557061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.557061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.765349 (E_RNA) where: Base-Base interactions energy: -694.429 where: short stacking energy: -296.198 Base-Backbone interact. energy: -0.192 local terms energy: -341.143998 where: bonds (distance) C4'-P energy: -68.929 bonds (distance) P-C4' energy: -69.807 flat angles C4'-P-C4' energy: -70.366 flat angles P-C4'-P energy: -45.389 tors. eta vs tors. theta energy: -86.653 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -975.685410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.685410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.000818 (E_RNA) where: Base-Base interactions energy: -650.114 where: short stacking energy: -273.966 Base-Backbone interact. energy: -1.536 local terms energy: -324.350227 where: bonds (distance) C4'-P energy: -65.107 bonds (distance) P-C4' energy: -67.262 flat angles C4'-P-C4' energy: -70.879 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -80.163 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1005.128996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.128996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.631809 (E_RNA) where: Base-Base interactions energy: -701.018 where: short stacking energy: -283.920 Base-Backbone interact. energy: 1.050 local terms energy: -306.663568 where: bonds (distance) C4'-P energy: -58.392 bonds (distance) P-C4' energy: -55.747 flat angles C4'-P-C4' energy: -68.987 flat angles P-C4'-P energy: -48.749 tors. eta vs tors. theta energy: -74.788 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -915.910019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.910019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.568957 (E_RNA) where: Base-Base interactions energy: -616.639 where: short stacking energy: -249.525 Base-Backbone interact. energy: -3.309 local terms energy: -299.621114 where: bonds (distance) C4'-P energy: -59.070 bonds (distance) P-C4' energy: -55.315 flat angles C4'-P-C4' energy: -72.536 flat angles P-C4'-P energy: -45.906 tors. eta vs tors. theta energy: -66.794 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -814.974472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.974472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.807722 (E_RNA) where: Base-Base interactions energy: -519.538 where: short stacking energy: -223.479 Base-Backbone interact. energy: -0.248 local terms energy: -297.021015 where: bonds (distance) C4'-P energy: -58.529 bonds (distance) P-C4' energy: -62.560 flat angles C4'-P-C4' energy: -75.658 flat angles P-C4'-P energy: -42.754 tors. eta vs tors. theta energy: -57.521 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -800.445764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.445764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.904294 (E_RNA) where: Base-Base interactions energy: -523.057 where: short stacking energy: -218.378 Base-Backbone interact. energy: -1.223 local terms energy: -279.624277 where: bonds (distance) C4'-P energy: -58.796 bonds (distance) P-C4' energy: -59.810 flat angles C4'-P-C4' energy: -67.734 flat angles P-C4'-P energy: -44.722 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -777.163916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.163916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.046901 (E_RNA) where: Base-Base interactions energy: -521.441 where: short stacking energy: -232.303 Base-Backbone interact. energy: 3.207 local terms energy: -259.813238 where: bonds (distance) C4'-P energy: -54.710 bonds (distance) P-C4' energy: -54.666 flat angles C4'-P-C4' energy: -64.770 flat angles P-C4'-P energy: -43.315 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: 0.883 (S_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: 37 Temperature: 1.350000 Total energy: -740.785951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.785951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.022667 (E_RNA) where: Base-Base interactions energy: -489.654 where: short stacking energy: -209.459 Base-Backbone interact. energy: -1.294 local terms energy: -251.074595 where: bonds (distance) C4'-P energy: -60.248 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -55.017 flat angles P-C4'-P energy: -42.981 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1164.031065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.031065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.075903 (E_RNA) where: Base-Base interactions energy: -822.310 where: short stacking energy: -329.411 Base-Backbone interact. energy: 0.121 local terms energy: -342.886398 where: bonds (distance) C4'-P energy: -56.496 bonds (distance) P-C4' energy: -69.677 flat angles C4'-P-C4' energy: -78.720 flat angles P-C4'-P energy: -51.595 tors. eta vs tors. theta energy: -86.399 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1045.099908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.099908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.150629 (E_RNA) where: Base-Base interactions energy: -696.379 where: short stacking energy: -292.044 Base-Backbone interact. energy: -3.102 local terms energy: -347.668814 where: bonds (distance) C4'-P energy: -74.052 bonds (distance) P-C4' energy: -65.765 flat angles C4'-P-C4' energy: -74.958 flat angles P-C4'-P energy: -56.065 tors. eta vs tors. theta energy: -76.828 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1030.809656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.809656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.586935 (E_RNA) where: Base-Base interactions energy: -720.694 where: short stacking energy: -287.218 Base-Backbone interact. energy: -1.479 local terms energy: -310.413708 where: bonds (distance) C4'-P energy: -62.149 bonds (distance) P-C4' energy: -58.003 flat angles C4'-P-C4' energy: -74.333 flat angles P-C4'-P energy: -39.170 tors. eta vs tors. theta energy: -76.759 Dist. restrs. and SS energy: 1.777 (S_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: 38 Temperature: 1.050000 Total energy: -1025.843450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.843450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.197691 (E_RNA) where: Base-Base interactions energy: -688.443 where: short stacking energy: -287.062 Base-Backbone interact. energy: -0.820 local terms energy: -338.935117 where: bonds (distance) C4'-P energy: -65.635 bonds (distance) P-C4' energy: -68.696 flat angles C4'-P-C4' energy: -72.406 flat angles P-C4'-P energy: -43.098 tors. eta vs tors. theta energy: -89.100 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -992.608080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.608080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.887886 (E_RNA) where: Base-Base interactions energy: -682.735 where: short stacking energy: -293.944 Base-Backbone interact. energy: -1.176 local terms energy: -311.976631 where: bonds (distance) C4'-P energy: -52.271 bonds (distance) P-C4' energy: -59.324 flat angles C4'-P-C4' energy: -74.661 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -83.683 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -927.519287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.519287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.667110 (E_RNA) where: Base-Base interactions energy: -641.211 where: short stacking energy: -268.538 Base-Backbone interact. energy: -1.326 local terms energy: -288.129631 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -69.349 flat angles P-C4'-P energy: -41.736 tors. eta vs tors. theta energy: -73.039 Dist. restrs. and SS energy: 3.148 (S_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: 38 Temperature: 1.200000 Total energy: -866.682954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.682954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.657135 (E_RNA) where: Base-Base interactions energy: -589.539 where: short stacking energy: -263.600 Base-Backbone interact. energy: -1.997 local terms energy: -276.121244 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -57.114 flat angles C4'-P-C4' energy: -64.055 flat angles P-C4'-P energy: -45.266 tors. eta vs tors. theta energy: -60.639 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -788.781052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.781052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.259624 (E_RNA) where: Base-Base interactions energy: -526.123 where: short stacking energy: -225.320 Base-Backbone interact. energy: -1.888 local terms energy: -263.248970 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -57.079 flat angles C4'-P-C4' energy: -68.950 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 2.479 (S_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: 38 Temperature: 1.300000 Total energy: -775.282870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.282870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.985513 (E_RNA) where: Base-Base interactions energy: -522.041 where: short stacking energy: -205.150 Base-Backbone interact. energy: -1.167 local terms energy: -257.777994 where: bonds (distance) C4'-P energy: -57.850 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -58.771 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -694.901604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.901604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.883384 (E_RNA) where: Base-Base interactions energy: -458.845 where: short stacking energy: -196.646 Base-Backbone interact. energy: 0.635 local terms energy: -250.674120 where: bonds (distance) C4'-P energy: -61.313 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -42.508 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 13.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1164.838303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.838303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.651168 (E_RNA) where: Base-Base interactions energy: -810.942 where: short stacking energy: -333.751 Base-Backbone interact. energy: -2.735 local terms energy: -351.973865 where: bonds (distance) C4'-P energy: -65.965 bonds (distance) P-C4' energy: -74.213 flat angles C4'-P-C4' energy: -69.048 flat angles P-C4'-P energy: -52.376 tors. eta vs tors. theta energy: -90.373 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1070.096757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.096757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.061132 (E_RNA) where: Base-Base interactions energy: -738.508 where: short stacking energy: -291.613 Base-Backbone interact. energy: -1.111 local terms energy: -332.442341 where: bonds (distance) C4'-P energy: -61.195 bonds (distance) P-C4' energy: -72.123 flat angles C4'-P-C4' energy: -74.193 flat angles P-C4'-P energy: -45.421 tors. eta vs tors. theta energy: -79.510 Dist. restrs. and SS energy: 1.964 (S_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: 39 Temperature: 1.000000 Total energy: -1020.837532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.837532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.517880 (E_RNA) where: Base-Base interactions energy: -705.419 where: short stacking energy: -307.701 Base-Backbone interact. energy: -1.272 local terms energy: -316.826582 where: bonds (distance) C4'-P energy: -68.898 bonds (distance) P-C4' energy: -62.336 flat angles C4'-P-C4' energy: -66.932 flat angles P-C4'-P energy: -38.722 tors. eta vs tors. theta energy: -79.939 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1020.820225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.820225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.313982 (E_RNA) where: Base-Base interactions energy: -677.248 where: short stacking energy: -316.753 Base-Backbone interact. energy: -1.157 local terms energy: -346.908842 where: bonds (distance) C4'-P energy: -68.347 bonds (distance) P-C4' energy: -66.338 flat angles C4'-P-C4' energy: -68.902 flat angles P-C4'-P energy: -56.893 tors. eta vs tors. theta energy: -86.429 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -997.304431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.304431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.527263 (E_RNA) where: Base-Base interactions energy: -674.999 where: short stacking energy: -276.829 Base-Backbone interact. energy: -0.400 local terms energy: -323.128496 where: bonds (distance) C4'-P energy: -63.485 bonds (distance) P-C4' energy: -78.155 flat angles C4'-P-C4' energy: -67.375 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -79.814 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -929.973231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.973231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.725762 (E_RNA) where: Base-Base interactions energy: -640.968 where: short stacking energy: -256.564 Base-Backbone interact. energy: -2.160 local terms energy: -290.597525 where: bonds (distance) C4'-P energy: -53.876 bonds (distance) P-C4' energy: -59.179 flat angles C4'-P-C4' energy: -66.885 flat angles P-C4'-P energy: -46.166 tors. eta vs tors. theta energy: -64.491 Dist. restrs. and SS energy: 3.753 (S_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: 39 Temperature: 1.200000 Total energy: -874.509353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.509353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.446375 (E_RNA) where: Base-Base interactions energy: -590.847 where: short stacking energy: -240.551 Base-Backbone interact. energy: -1.316 local terms energy: -287.283321 where: bonds (distance) C4'-P energy: -65.878 bonds (distance) P-C4' energy: -57.603 flat angles C4'-P-C4' energy: -57.536 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -65.613 Dist. restrs. and SS energy: 4.937 (S_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: 39 Temperature: 1.250000 Total energy: -828.250462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.250462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.003008 (E_RNA) where: Base-Base interactions energy: -571.498 where: short stacking energy: -237.229 Base-Backbone interact. energy: -1.025 local terms energy: -257.480718 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -73.657 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 1.753 (S_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: -766.828139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.828139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.850027 (E_RNA) where: Base-Base interactions energy: -503.630 where: short stacking energy: -218.825 Base-Backbone interact. energy: -1.255 local terms energy: -262.964933 where: bonds (distance) C4'-P energy: -54.780 bonds (distance) P-C4' energy: -60.094 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -43.075 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -715.462472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.462472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.490639 (E_RNA) where: Base-Base interactions energy: -464.928 where: short stacking energy: -201.094 Base-Backbone interact. energy: 3.823 local terms energy: -257.385469 where: bonds (distance) C4'-P energy: -62.212 bonds (distance) P-C4' energy: -55.224 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -52.972 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1171.993717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.993717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.889886 (E_RNA) where: Base-Base interactions energy: -820.574 where: short stacking energy: -331.969 Base-Backbone interact. energy: -4.517 local terms energy: -347.798532 where: bonds (distance) C4'-P energy: -58.263 bonds (distance) P-C4' energy: -60.189 flat angles C4'-P-C4' energy: -79.899 flat angles P-C4'-P energy: -63.044 tors. eta vs tors. theta energy: -86.403 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1071.631284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.631284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.901141 (E_RNA) where: Base-Base interactions energy: -751.662 where: short stacking energy: -298.831 Base-Backbone interact. energy: -1.442 local terms energy: -319.796603 where: bonds (distance) C4'-P energy: -62.947 bonds (distance) P-C4' energy: -64.823 flat angles C4'-P-C4' energy: -78.837 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -78.597 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1002.172913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.172913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.226947 (E_RNA) where: Base-Base interactions energy: -677.138 where: short stacking energy: -284.436 Base-Backbone interact. energy: -0.692 local terms energy: -327.396783 where: bonds (distance) C4'-P energy: -73.754 bonds (distance) P-C4' energy: -72.186 flat angles C4'-P-C4' energy: -61.194 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -80.397 Dist. restrs. and SS energy: 3.054 (S_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: 40 Temperature: 1.050000 Total energy: -1014.869946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.869946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.203024 (E_RNA) where: Base-Base interactions energy: -684.752 where: short stacking energy: -296.331 Base-Backbone interact. energy: -1.405 local terms energy: -331.046340 where: bonds (distance) C4'-P energy: -70.312 bonds (distance) P-C4' energy: -67.985 flat angles C4'-P-C4' energy: -72.705 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -78.071 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -979.074677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.074677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.401992 (E_RNA) where: Base-Base interactions energy: -671.308 where: short stacking energy: -299.216 Base-Backbone interact. energy: 1.394 local terms energy: -312.488646 where: bonds (distance) C4'-P energy: -64.270 bonds (distance) P-C4' energy: -54.530 flat angles C4'-P-C4' energy: -66.364 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -89.025 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -939.190491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.190491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.171611 (E_RNA) where: Base-Base interactions energy: -657.942 where: short stacking energy: -261.384 Base-Backbone interact. energy: -0.218 local terms energy: -288.011056 where: bonds (distance) C4'-P energy: -56.209 bonds (distance) P-C4' energy: -64.186 flat angles C4'-P-C4' energy: -68.582 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -62.584 Dist. restrs. and SS energy: 6.981 (S_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: 40 Temperature: 1.200000 Total energy: -889.889070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.889070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.466120 (E_RNA) where: Base-Base interactions energy: -604.960 where: short stacking energy: -253.956 Base-Backbone interact. energy: 1.959 local terms energy: -293.465206 where: bonds (distance) C4'-P energy: -61.817 bonds (distance) P-C4' energy: -62.370 flat angles C4'-P-C4' energy: -62.960 flat angles P-C4'-P energy: -44.081 tors. eta vs tors. theta energy: -62.237 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -804.143022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.143022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.051046 (E_RNA) where: Base-Base interactions energy: -539.080 where: short stacking energy: -238.186 Base-Backbone interact. energy: 6.890 local terms energy: -273.861121 where: bonds (distance) C4'-P energy: -58.058 bonds (distance) P-C4' energy: -62.964 flat angles C4'-P-C4' energy: -65.219 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -54.998 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -763.755915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.755915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.089263 (E_RNA) where: Base-Base interactions energy: -505.631 where: short stacking energy: -213.587 Base-Backbone interact. energy: 0.634 local terms energy: -263.093104 where: bonds (distance) C4'-P energy: -50.366 bonds (distance) P-C4' energy: -62.723 flat angles C4'-P-C4' energy: -67.630 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -52.550 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -722.320999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.320999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.985071 (E_RNA) where: Base-Base interactions energy: -480.280 where: short stacking energy: -200.896 Base-Backbone interact. energy: -1.372 local terms energy: -242.332918 where: bonds (distance) C4'-P energy: -52.287 bonds (distance) P-C4' energy: -61.850 flat angles C4'-P-C4' energy: -60.876 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -31.729 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1161.982024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.982024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.351952 (E_RNA) where: Base-Base interactions energy: -813.846 where: short stacking energy: -343.684 Base-Backbone interact. energy: -0.711 local terms energy: -351.795231 where: bonds (distance) C4'-P energy: -58.560 bonds (distance) P-C4' energy: -74.351 flat angles C4'-P-C4' energy: -69.861 flat angles P-C4'-P energy: -52.797 tors. eta vs tors. theta energy: -96.226 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1059.747892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.747892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.093079 (E_RNA) where: Base-Base interactions energy: -710.499 where: short stacking energy: -301.829 Base-Backbone interact. energy: -2.050 local terms energy: -347.544234 where: bonds (distance) C4'-P energy: -63.258 bonds (distance) P-C4' energy: -66.749 flat angles C4'-P-C4' energy: -72.719 flat angles P-C4'-P energy: -57.414 tors. eta vs tors. theta energy: -87.404 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1027.207541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.207541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.018657 (E_RNA) where: Base-Base interactions energy: -678.614 where: short stacking energy: -284.872 Base-Backbone interact. energy: -2.247 local terms energy: -349.158024 where: bonds (distance) C4'-P energy: -74.100 bonds (distance) P-C4' energy: -63.363 flat angles C4'-P-C4' energy: -77.136 flat angles P-C4'-P energy: -55.680 tors. eta vs tors. theta energy: -78.878 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1011.483334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.483334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.143431 (E_RNA) where: Base-Base interactions energy: -677.148 where: short stacking energy: -305.260 Base-Backbone interact. energy: 0.073 local terms energy: -335.068975 where: bonds (distance) C4'-P energy: -67.332 bonds (distance) P-C4' energy: -61.897 flat angles C4'-P-C4' energy: -76.313 flat angles P-C4'-P energy: -47.194 tors. eta vs tors. theta energy: -82.333 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -962.622665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.622665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.527519 (E_RNA) where: Base-Base interactions energy: -640.167 where: short stacking energy: -264.580 Base-Backbone interact. energy: -0.197 local terms energy: -323.163676 where: bonds (distance) C4'-P energy: -64.254 bonds (distance) P-C4' energy: -62.935 flat angles C4'-P-C4' energy: -79.171 flat angles P-C4'-P energy: -39.777 tors. eta vs tors. theta energy: -77.028 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -918.444713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.444713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.736883 (E_RNA) where: Base-Base interactions energy: -623.199 where: short stacking energy: -256.194 Base-Backbone interact. energy: -2.089 local terms energy: -296.449531 where: bonds (distance) C4'-P energy: -52.137 bonds (distance) P-C4' energy: -61.866 flat angles C4'-P-C4' energy: -67.532 flat angles P-C4'-P energy: -46.703 tors. eta vs tors. theta energy: -68.211 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -900.580108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.580108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.573014 (E_RNA) where: Base-Base interactions energy: -612.101 where: short stacking energy: -243.214 Base-Backbone interact. energy: 5.426 local terms energy: -295.897854 where: bonds (distance) C4'-P energy: -71.666 bonds (distance) P-C4' energy: -60.687 flat angles C4'-P-C4' energy: -64.960 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -63.540 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -821.452021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.452021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.806660 (E_RNA) where: Base-Base interactions energy: -557.196 where: short stacking energy: -245.621 Base-Backbone interact. energy: -0.506 local terms energy: -265.104671 where: bonds (distance) C4'-P energy: -55.251 bonds (distance) P-C4' energy: -55.028 flat angles C4'-P-C4' energy: -72.010 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -61.466 Dist. restrs. and SS energy: 1.355 (S_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: -758.619402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.619402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.254323 (E_RNA) where: Base-Base interactions energy: -507.480 where: short stacking energy: -221.431 Base-Backbone interact. energy: 2.651 local terms energy: -259.425570 where: bonds (distance) C4'-P energy: -55.242 bonds (distance) P-C4' energy: -62.660 flat angles C4'-P-C4' energy: -59.547 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -688.948872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.948872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.087332 (E_RNA) where: Base-Base interactions energy: -442.616 where: short stacking energy: -203.665 Base-Backbone interact. energy: 0.522 local terms energy: -254.993631 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -72.008 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: 8.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1173.688060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.688060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.574787 (E_RNA) where: Base-Base interactions energy: -827.210 where: short stacking energy: -337.857 Base-Backbone interact. energy: -2.627 local terms energy: -344.737980 where: bonds (distance) C4'-P energy: -69.598 bonds (distance) P-C4' energy: -70.251 flat angles C4'-P-C4' energy: -78.615 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -92.851 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1077.945882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.945882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.410850 (E_RNA) where: Base-Base interactions energy: -733.477 where: short stacking energy: -300.597 Base-Backbone interact. energy: -2.305 local terms energy: -342.629032 where: bonds (distance) C4'-P energy: -77.655 bonds (distance) P-C4' energy: -60.781 flat angles C4'-P-C4' energy: -65.859 flat angles P-C4'-P energy: -45.264 tors. eta vs tors. theta energy: -93.071 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1037.425303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.425303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.184577 (E_RNA) where: Base-Base interactions energy: -699.834 where: short stacking energy: -312.484 Base-Backbone interact. energy: 1.291 local terms energy: -340.641766 where: bonds (distance) C4'-P energy: -61.373 bonds (distance) P-C4' energy: -65.710 flat angles C4'-P-C4' energy: -68.211 flat angles P-C4'-P energy: -46.595 tors. eta vs tors. theta energy: -98.752 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -966.018293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.018293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.812262 (E_RNA) where: Base-Base interactions energy: -647.985 where: short stacking energy: -272.161 Base-Backbone interact. energy: -4.138 local terms energy: -315.689224 where: bonds (distance) C4'-P energy: -63.892 bonds (distance) P-C4' energy: -65.278 flat angles C4'-P-C4' energy: -75.522 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -67.846 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -956.318312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.318312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.211608 (E_RNA) where: Base-Base interactions energy: -654.621 where: short stacking energy: -281.473 Base-Backbone interact. energy: 2.622 local terms energy: -306.211784 where: bonds (distance) C4'-P energy: -62.965 bonds (distance) P-C4' energy: -54.875 flat angles C4'-P-C4' energy: -64.200 flat angles P-C4'-P energy: -47.096 tors. eta vs tors. theta energy: -77.075 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -964.222005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.222005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.111472 (E_RNA) where: Base-Base interactions energy: -651.933 where: short stacking energy: -290.262 Base-Backbone interact. energy: -3.449 local terms energy: -312.729107 where: bonds (distance) C4'-P energy: -58.145 bonds (distance) P-C4' energy: -57.114 flat angles C4'-P-C4' energy: -60.632 flat angles P-C4'-P energy: -44.430 tors. eta vs tors. theta energy: -92.408 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -881.718352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.718352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.415718 (E_RNA) where: Base-Base interactions energy: -593.737 where: short stacking energy: -243.844 Base-Backbone interact. energy: -2.123 local terms energy: -289.554968 where: bonds (distance) C4'-P energy: -59.935 bonds (distance) P-C4' energy: -67.282 flat angles C4'-P-C4' energy: -62.757 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -62.840 Dist. restrs. and SS energy: 3.697 (S_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: 42 Temperature: 1.250000 Total energy: -833.303096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.303096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.774590 (E_RNA) where: Base-Base interactions energy: -574.019 where: short stacking energy: -235.025 Base-Backbone interact. energy: -1.039 local terms energy: -259.716917 where: bonds (distance) C4'-P energy: -55.681 bonds (distance) P-C4' energy: -54.624 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -45.529 tors. eta vs tors. theta energy: -53.673 Dist. restrs. and SS energy: 1.471 (S_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: -754.737579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.737579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.722858 (E_RNA) where: Base-Base interactions energy: -502.841 where: short stacking energy: -206.015 Base-Backbone interact. energy: -0.447 local terms energy: -253.435391 where: bonds (distance) C4'-P energy: -58.307 bonds (distance) P-C4' energy: -59.371 flat angles C4'-P-C4' energy: -53.176 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -53.209 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -727.234989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.234989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.647811 (E_RNA) where: Base-Base interactions energy: -491.686 where: short stacking energy: -202.249 Base-Backbone interact. energy: -1.369 local terms energy: -235.593240 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -62.459 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1166.596027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.596027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.724556 (E_RNA) where: Base-Base interactions energy: -811.848 where: short stacking energy: -334.029 Base-Backbone interact. energy: -1.996 local terms energy: -358.880926 where: bonds (distance) C4'-P energy: -68.460 bonds (distance) P-C4' energy: -74.341 flat angles C4'-P-C4' energy: -74.992 flat angles P-C4'-P energy: -51.265 tors. eta vs tors. theta energy: -89.823 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1103.877681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.877681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.912485 (E_RNA) where: Base-Base interactions energy: -769.604 where: short stacking energy: -312.534 Base-Backbone interact. energy: -0.859 local terms energy: -334.449490 where: bonds (distance) C4'-P energy: -62.355 bonds (distance) P-C4' energy: -68.627 flat angles C4'-P-C4' energy: -69.335 flat angles P-C4'-P energy: -46.819 tors. eta vs tors. theta energy: -87.313 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1063.177229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.177229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.086570 (E_RNA) where: Base-Base interactions energy: -721.377 where: short stacking energy: -310.769 Base-Backbone interact. energy: -1.069 local terms energy: -342.640535 where: bonds (distance) C4'-P energy: -61.135 bonds (distance) P-C4' energy: -70.728 flat angles C4'-P-C4' energy: -75.072 flat angles P-C4'-P energy: -47.588 tors. eta vs tors. theta energy: -88.117 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -966.156769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.156769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.017481 (E_RNA) where: Base-Base interactions energy: -660.796 where: short stacking energy: -279.021 Base-Backbone interact. energy: -2.634 local terms energy: -304.586965 where: bonds (distance) C4'-P energy: -56.283 bonds (distance) P-C4' energy: -63.403 flat angles C4'-P-C4' energy: -61.813 flat angles P-C4'-P energy: -47.058 tors. eta vs tors. theta energy: -76.031 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -953.437213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.437213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.335354 (E_RNA) where: Base-Base interactions energy: -641.314 where: short stacking energy: -270.894 Base-Backbone interact. energy: 0.598 local terms energy: -313.618868 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -69.638 flat angles C4'-P-C4' energy: -67.792 flat angles P-C4'-P energy: -50.216 tors. eta vs tors. theta energy: -73.310 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -956.546531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.546531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.067255 (E_RNA) where: Base-Base interactions energy: -664.783 where: short stacking energy: -285.524 Base-Backbone interact. energy: -0.145 local terms energy: -293.139209 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -62.300 flat angles C4'-P-C4' energy: -61.681 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -82.355 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -873.793386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.793386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.466522 (E_RNA) where: Base-Base interactions energy: -590.222 where: short stacking energy: -257.663 Base-Backbone interact. energy: 1.991 local terms energy: -287.235205 where: bonds (distance) C4'-P energy: -61.698 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -59.077 flat angles P-C4'-P energy: -49.070 tors. eta vs tors. theta energy: -67.764 Dist. restrs. and SS energy: 1.673 (S_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: -788.892272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.892272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.133877 (E_RNA) where: Base-Base interactions energy: -519.618 where: short stacking energy: -230.067 Base-Backbone interact. energy: -0.763 local terms energy: -269.752562 where: bonds (distance) C4'-P energy: -65.482 bonds (distance) P-C4' energy: -56.131 flat angles C4'-P-C4' energy: -63.212 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -55.367 Dist. restrs. and SS energy: 1.242 (S_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: 43 Temperature: 1.300000 Total energy: -827.714865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.714865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.578572 (E_RNA) where: Base-Base interactions energy: -558.409 where: short stacking energy: -246.036 Base-Backbone interact. energy: -0.823 local terms energy: -270.346011 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -62.895 flat angles C4'-P-C4' energy: -62.927 flat angles P-C4'-P energy: -50.324 tors. eta vs tors. theta energy: -54.813 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -708.373092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.373092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.913074 (E_RNA) where: Base-Base interactions energy: -449.239 where: short stacking energy: -174.897 Base-Backbone interact. energy: -1.330 local terms energy: -259.344606 where: bonds (distance) C4'-P energy: -72.534 bonds (distance) P-C4' energy: -67.519 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1193.232702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.232702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.565503 (E_RNA) where: Base-Base interactions energy: -844.981 where: short stacking energy: -352.677 Base-Backbone interact. energy: -4.562 local terms energy: -345.022953 where: bonds (distance) C4'-P energy: -67.365 bonds (distance) P-C4' energy: -62.045 flat angles C4'-P-C4' energy: -76.822 flat angles P-C4'-P energy: -49.977 tors. eta vs tors. theta energy: -88.814 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1099.320355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.320355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.976297 (E_RNA) where: Base-Base interactions energy: -763.575 where: short stacking energy: -318.272 Base-Backbone interact. energy: -0.445 local terms energy: -335.956165 where: bonds (distance) C4'-P energy: -65.240 bonds (distance) P-C4' energy: -63.676 flat angles C4'-P-C4' energy: -72.312 flat angles P-C4'-P energy: -47.288 tors. eta vs tors. theta energy: -87.441 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1068.164968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.164968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.913020 (E_RNA) where: Base-Base interactions energy: -743.139 where: short stacking energy: -313.454 Base-Backbone interact. energy: 0.780 local terms energy: -326.554402 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -64.563 flat angles C4'-P-C4' energy: -72.815 flat angles P-C4'-P energy: -48.573 tors. eta vs tors. theta energy: -88.092 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -976.991588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.991588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.378809 (E_RNA) where: Base-Base interactions energy: -656.825 where: short stacking energy: -297.314 Base-Backbone interact. energy: -0.758 local terms energy: -320.795783 where: bonds (distance) C4'-P energy: -68.114 bonds (distance) P-C4' energy: -57.740 flat angles C4'-P-C4' energy: -67.669 flat angles P-C4'-P energy: -49.432 tors. eta vs tors. theta energy: -77.841 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -984.314421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.314421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.566724 (E_RNA) where: Base-Base interactions energy: -666.605 where: short stacking energy: -302.036 Base-Backbone interact. energy: -0.804 local terms energy: -318.157856 where: bonds (distance) C4'-P energy: -64.430 bonds (distance) P-C4' energy: -58.851 flat angles C4'-P-C4' energy: -62.994 flat angles P-C4'-P energy: -52.044 tors. eta vs tors. theta energy: -79.838 Dist. restrs. and SS energy: 1.252 (S_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: 44 Temperature: 1.150000 Total energy: -899.583029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.583029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.966975 (E_RNA) where: Base-Base interactions energy: -587.474 where: short stacking energy: -246.032 Base-Backbone interact. energy: -1.189 local terms energy: -313.303973 where: bonds (distance) C4'-P energy: -64.346 bonds (distance) P-C4' energy: -62.829 flat angles C4'-P-C4' energy: -70.175 flat angles P-C4'-P energy: -49.107 tors. eta vs tors. theta energy: -66.847 Dist. restrs. and SS energy: 2.384 (S_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: 44 Temperature: 1.200000 Total energy: -873.493123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.493123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.926594 (E_RNA) where: Base-Base interactions energy: -588.861 where: short stacking energy: -251.298 Base-Backbone interact. energy: 1.275 local terms energy: -289.339811 where: bonds (distance) C4'-P energy: -55.902 bonds (distance) P-C4' energy: -62.144 flat angles C4'-P-C4' energy: -61.795 flat angles P-C4'-P energy: -47.123 tors. eta vs tors. theta energy: -62.376 Dist. restrs. and SS energy: 3.433 (S_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: -785.420484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.420484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.918428 (E_RNA) where: Base-Base interactions energy: -544.507 where: short stacking energy: -223.231 Base-Backbone interact. energy: -1.558 local terms energy: -244.853512 where: bonds (distance) C4'-P energy: -50.982 bonds (distance) P-C4' energy: -57.493 flat angles C4'-P-C4' energy: -55.368 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 5.498 (S_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: 44 Temperature: 1.300000 Total energy: -813.173504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.173504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.256388 (E_RNA) where: Base-Base interactions energy: -561.239 where: short stacking energy: -255.856 Base-Backbone interact. energy: -1.192 local terms energy: -255.825032 where: bonds (distance) C4'-P energy: -55.934 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -51.919 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -65.457 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -714.827342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.827342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.592104 (E_RNA) where: Base-Base interactions energy: -486.245 where: short stacking energy: -205.891 Base-Backbone interact. energy: 1.501 local terms energy: -230.848827 where: bonds (distance) C4'-P energy: -55.241 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -61.977 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1184.454090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.454090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.430750 (E_RNA) where: Base-Base interactions energy: -820.692 where: short stacking energy: -333.110 Base-Backbone interact. energy: -2.903 local terms energy: -361.835582 where: bonds (distance) C4'-P energy: -73.557 bonds (distance) P-C4' energy: -73.003 flat angles C4'-P-C4' energy: -70.615 flat angles P-C4'-P energy: -53.548 tors. eta vs tors. theta energy: -91.113 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1120.453577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.453577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.074074 (E_RNA) where: Base-Base interactions energy: -752.492 where: short stacking energy: -327.322 Base-Backbone interact. energy: -2.063 local terms energy: -366.518702 where: bonds (distance) C4'-P energy: -72.588 bonds (distance) P-C4' energy: -70.139 flat angles C4'-P-C4' energy: -68.050 flat angles P-C4'-P energy: -53.865 tors. eta vs tors. theta energy: -101.877 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1068.600557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.600557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.570862 (E_RNA) where: Base-Base interactions energy: -718.226 where: short stacking energy: -291.925 Base-Backbone interact. energy: -1.751 local terms energy: -351.593519 where: bonds (distance) C4'-P energy: -64.859 bonds (distance) P-C4' energy: -78.305 flat angles C4'-P-C4' energy: -73.810 flat angles P-C4'-P energy: -53.708 tors. eta vs tors. theta energy: -80.912 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1007.262647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.262647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.283737 (E_RNA) where: Base-Base interactions energy: -657.230 where: short stacking energy: -295.345 Base-Backbone interact. energy: -1.570 local terms energy: -349.484186 where: bonds (distance) C4'-P energy: -67.655 bonds (distance) P-C4' energy: -68.728 flat angles C4'-P-C4' energy: -74.693 flat angles P-C4'-P energy: -59.058 tors. eta vs tors. theta energy: -79.349 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -942.768309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.768309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.736935 (E_RNA) where: Base-Base interactions energy: -637.688 where: short stacking energy: -267.075 Base-Backbone interact. energy: -0.722 local terms energy: -305.326749 where: bonds (distance) C4'-P energy: -57.731 bonds (distance) P-C4' energy: -56.504 flat angles C4'-P-C4' energy: -79.574 flat angles P-C4'-P energy: -42.696 tors. eta vs tors. theta energy: -68.822 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -918.451075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.451075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.987127 (E_RNA) where: Base-Base interactions energy: -628.852 where: short stacking energy: -290.523 Base-Backbone interact. energy: 1.611 local terms energy: -292.746852 where: bonds (distance) C4'-P energy: -54.330 bonds (distance) P-C4' energy: -59.059 flat angles C4'-P-C4' energy: -69.085 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -72.426 Dist. restrs. and SS energy: 1.536 (S_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: 45 Temperature: 1.200000 Total energy: -882.925637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.925637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.235031 (E_RNA) where: Base-Base interactions energy: -600.016 where: short stacking energy: -255.673 Base-Backbone interact. energy: -2.026 local terms energy: -283.192602 where: bonds (distance) C4'-P energy: -66.294 bonds (distance) P-C4' energy: -67.168 flat angles C4'-P-C4' energy: -59.409 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -59.230 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -811.552489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.552489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.200363 (E_RNA) where: Base-Base interactions energy: -541.200 where: short stacking energy: -258.996 Base-Backbone interact. energy: -1.786 local terms energy: -273.213726 where: bonds (distance) C4'-P energy: -61.253 bonds (distance) P-C4' energy: -53.378 flat angles C4'-P-C4' energy: -59.341 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -61.650 Dist. restrs. and SS energy: 4.648 (S_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: -752.655909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.655909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.997089 (E_RNA) where: Base-Base interactions energy: -503.242 where: short stacking energy: -213.171 Base-Backbone interact. energy: -0.711 local terms energy: -252.043552 where: bonds (distance) C4'-P energy: -56.514 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -60.201 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -711.148886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.148886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.400102 (E_RNA) where: Base-Base interactions energy: -460.587 where: short stacking energy: -187.635 Base-Backbone interact. energy: -1.018 local terms energy: -252.794620 where: bonds (distance) C4'-P energy: -51.533 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -62.390 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1174.876002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.876002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.657012 (E_RNA) where: Base-Base interactions energy: -829.098 where: short stacking energy: -338.918 Base-Backbone interact. energy: -3.313 local terms energy: -349.246276 where: bonds (distance) C4'-P energy: -71.472 bonds (distance) P-C4' energy: -69.217 flat angles C4'-P-C4' energy: -70.840 flat angles P-C4'-P energy: -49.375 tors. eta vs tors. theta energy: -88.342 Dist. restrs. and SS energy: 6.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1102.315476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.315476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.861547 (E_RNA) where: Base-Base interactions energy: -756.983 where: short stacking energy: -326.244 Base-Backbone interact. energy: -3.712 local terms energy: -343.167079 where: bonds (distance) C4'-P energy: -65.386 bonds (distance) P-C4' energy: -58.116 flat angles C4'-P-C4' energy: -73.507 flat angles P-C4'-P energy: -52.707 tors. eta vs tors. theta energy: -93.450 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1056.225518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.225518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.042025 (E_RNA) where: Base-Base interactions energy: -718.487 where: short stacking energy: -325.271 Base-Backbone interact. energy: -1.423 local terms energy: -339.132667 where: bonds (distance) C4'-P energy: -66.427 bonds (distance) P-C4' energy: -68.508 flat angles C4'-P-C4' energy: -76.725 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -87.321 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1033.759397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.759397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.983797 (E_RNA) where: Base-Base interactions energy: -709.096 where: short stacking energy: -273.890 Base-Backbone interact. energy: -1.897 local terms energy: -323.990781 where: bonds (distance) C4'-P energy: -63.368 bonds (distance) P-C4' energy: -65.440 flat angles C4'-P-C4' energy: -76.336 flat angles P-C4'-P energy: -46.617 tors. eta vs tors. theta energy: -72.229 Dist. restrs. and SS energy: 1.224 (S_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: 46 Temperature: 1.100000 Total energy: -938.513653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.513653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.258917 (E_RNA) where: Base-Base interactions energy: -620.791 where: short stacking energy: -259.571 Base-Backbone interact. energy: -1.298 local terms energy: -318.170218 where: bonds (distance) C4'-P energy: -65.749 bonds (distance) P-C4' energy: -55.774 flat angles C4'-P-C4' energy: -71.531 flat angles P-C4'-P energy: -49.086 tors. eta vs tors. theta energy: -76.031 Dist. restrs. and SS energy: 1.745 (S_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: 46 Temperature: 1.150000 Total energy: -899.079510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.079510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.175846 (E_RNA) where: Base-Base interactions energy: -602.145 where: short stacking energy: -268.016 Base-Backbone interact. energy: -1.637 local terms energy: -297.393530 where: bonds (distance) C4'-P energy: -61.321 bonds (distance) P-C4' energy: -55.843 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -48.754 tors. eta vs tors. theta energy: -75.592 Dist. restrs. and SS energy: 2.096 (S_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: 46 Temperature: 1.200000 Total energy: -882.278126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.278126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.385044 (E_RNA) where: Base-Base interactions energy: -585.770 where: short stacking energy: -251.886 Base-Backbone interact. energy: -2.457 local terms energy: -295.157537 where: bonds (distance) C4'-P energy: -70.065 bonds (distance) P-C4' energy: -55.900 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -44.247 tors. eta vs tors. theta energy: -70.799 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -819.810650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.810650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.406466 (E_RNA) where: Base-Base interactions energy: -553.403 where: short stacking energy: -216.748 Base-Backbone interact. energy: -1.527 local terms energy: -268.476433 where: bonds (distance) C4'-P energy: -57.279 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -68.859 flat angles P-C4'-P energy: -38.675 tors. eta vs tors. theta energy: -54.578 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -752.238422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.238422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.362326 (E_RNA) where: Base-Base interactions energy: -498.165 where: short stacking energy: -208.078 Base-Backbone interact. energy: -0.646 local terms energy: -255.551170 where: bonds (distance) C4'-P energy: -56.457 bonds (distance) P-C4' energy: -60.593 flat angles C4'-P-C4' energy: -56.283 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -741.900634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.900634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.123821 (E_RNA) where: Base-Base interactions energy: -517.292 where: short stacking energy: -205.499 Base-Backbone interact. energy: 4.086 local terms energy: -230.918539 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -53.013 flat angles C4'-P-C4' energy: -55.696 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1187.707317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.707317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.446924 (E_RNA) where: Base-Base interactions energy: -849.043 where: short stacking energy: -340.032 Base-Backbone interact. energy: -2.233 local terms energy: -338.170791 where: bonds (distance) C4'-P energy: -58.741 bonds (distance) P-C4' energy: -62.071 flat angles C4'-P-C4' energy: -75.808 flat angles P-C4'-P energy: -51.634 tors. eta vs tors. theta energy: -89.917 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1126.392373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.392373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.803412 (E_RNA) where: Base-Base interactions energy: -760.095 where: short stacking energy: -326.717 Base-Backbone interact. energy: -1.858 local terms energy: -365.850302 where: bonds (distance) C4'-P energy: -70.519 bonds (distance) P-C4' energy: -74.849 flat angles C4'-P-C4' energy: -74.030 flat angles P-C4'-P energy: -49.337 tors. eta vs tors. theta energy: -97.116 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1053.268729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.268729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.552092 (E_RNA) where: Base-Base interactions energy: -714.208 where: short stacking energy: -298.640 Base-Backbone interact. energy: -1.290 local terms energy: -339.054114 where: bonds (distance) C4'-P energy: -74.922 bonds (distance) P-C4' energy: -66.369 flat angles C4'-P-C4' energy: -74.425 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -84.965 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1020.101776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.101776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.599634 (E_RNA) where: Base-Base interactions energy: -701.470 where: short stacking energy: -292.351 Base-Backbone interact. energy: 0.549 local terms energy: -320.678818 where: bonds (distance) C4'-P energy: -68.575 bonds (distance) P-C4' energy: -62.133 flat angles C4'-P-C4' energy: -63.180 flat angles P-C4'-P energy: -49.943 tors. eta vs tors. theta energy: -76.848 Dist. restrs. and SS energy: 1.498 (S_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: 47 Temperature: 1.100000 Total energy: -935.878194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.878194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.472438 (E_RNA) where: Base-Base interactions energy: -627.966 where: short stacking energy: -271.816 Base-Backbone interact. energy: -2.339 local terms energy: -309.167411 where: bonds (distance) C4'-P energy: -64.070 bonds (distance) P-C4' energy: -65.247 flat angles C4'-P-C4' energy: -65.631 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -77.202 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -908.542798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.542798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.017735 (E_RNA) where: Base-Base interactions energy: -611.981 where: short stacking energy: -263.152 Base-Backbone interact. energy: -1.913 local terms energy: -298.123543 where: bonds (distance) C4'-P energy: -52.778 bonds (distance) P-C4' energy: -62.167 flat angles C4'-P-C4' energy: -66.559 flat angles P-C4'-P energy: -45.794 tors. eta vs tors. theta energy: -70.825 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -865.606144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.606144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.072414 (E_RNA) where: Base-Base interactions energy: -601.901 where: short stacking energy: -256.056 Base-Backbone interact. energy: 0.469 local terms energy: -265.640550 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -58.602 flat angles C4'-P-C4' energy: -56.358 flat angles P-C4'-P energy: -42.582 tors. eta vs tors. theta energy: -65.165 Dist. restrs. and SS energy: 1.466 (S_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: 47 Temperature: 1.250000 Total energy: -808.478103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.478103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.837771 (E_RNA) where: Base-Base interactions energy: -535.378 where: short stacking energy: -219.013 Base-Backbone interact. energy: -2.167 local terms energy: -271.292644 where: bonds (distance) C4'-P energy: -59.482 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -68.150 flat angles P-C4'-P energy: -40.960 tors. eta vs tors. theta energy: -54.251 Dist. restrs. and SS energy: 0.360 (S_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: -738.167980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.167980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.637479 (E_RNA) where: Base-Base interactions energy: -499.036 where: short stacking energy: -223.353 Base-Backbone interact. energy: 2.098 local terms energy: -245.700080 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -42.734 tors. eta vs tors. theta energy: -62.300 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -696.953458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.953458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.211419 (E_RNA) where: Base-Base interactions energy: -464.178 where: short stacking energy: -202.795 Base-Backbone interact. energy: 0.548 local terms energy: -235.581850 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -57.433 flat angles C4'-P-C4' energy: -59.533 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1181.231138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.231138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.806072 (E_RNA) where: Base-Base interactions energy: -836.452 where: short stacking energy: -328.309 Base-Backbone interact. energy: -2.609 local terms energy: -342.745583 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -65.838 flat angles C4'-P-C4' energy: -76.411 flat angles P-C4'-P energy: -52.278 tors. eta vs tors. theta energy: -95.524 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1131.172180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.172180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.903797 (E_RNA) where: Base-Base interactions energy: -778.000 where: short stacking energy: -324.344 Base-Backbone interact. energy: -2.598 local terms energy: -351.305603 where: bonds (distance) C4'-P energy: -66.228 bonds (distance) P-C4' energy: -72.417 flat angles C4'-P-C4' energy: -73.015 flat angles P-C4'-P energy: -44.724 tors. eta vs tors. theta energy: -94.921 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1107.148024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.148024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.175366 (E_RNA) where: Base-Base interactions energy: -761.388 where: short stacking energy: -320.805 Base-Backbone interact. energy: 1.899 local terms energy: -348.685819 where: bonds (distance) C4'-P energy: -64.650 bonds (distance) P-C4' energy: -68.042 flat angles C4'-P-C4' energy: -76.461 flat angles P-C4'-P energy: -47.247 tors. eta vs tors. theta energy: -92.286 Dist. restrs. and SS energy: 1.027 (S_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: 48 Temperature: 1.050000 Total energy: -1017.961361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.961361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.772020 (E_RNA) where: Base-Base interactions energy: -689.360 where: short stacking energy: -308.605 Base-Backbone interact. energy: -0.547 local terms energy: -331.865102 where: bonds (distance) C4'-P energy: -69.245 bonds (distance) P-C4' energy: -59.678 flat angles C4'-P-C4' energy: -65.934 flat angles P-C4'-P energy: -49.660 tors. eta vs tors. theta energy: -87.347 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -933.584675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.584675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.874730 (E_RNA) where: Base-Base interactions energy: -641.263 where: short stacking energy: -258.519 Base-Backbone interact. energy: 0.679 local terms energy: -299.291387 where: bonds (distance) C4'-P energy: -54.391 bonds (distance) P-C4' energy: -64.270 flat angles C4'-P-C4' energy: -68.545 flat angles P-C4'-P energy: -41.449 tors. eta vs tors. theta energy: -70.637 Dist. restrs. and SS energy: 6.290 (S_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: 48 Temperature: 1.150000 Total energy: -932.366146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.366146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.227331 (E_RNA) where: Base-Base interactions energy: -623.474 where: short stacking energy: -282.181 Base-Backbone interact. energy: -0.722 local terms energy: -309.031201 where: bonds (distance) C4'-P energy: -65.668 bonds (distance) P-C4' energy: -58.850 flat angles C4'-P-C4' energy: -62.501 flat angles P-C4'-P energy: -41.539 tors. eta vs tors. theta energy: -80.473 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -888.252561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.252561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.773640 (E_RNA) where: Base-Base interactions energy: -595.161 where: short stacking energy: -254.735 Base-Backbone interact. energy: -2.782 local terms energy: -291.830977 where: bonds (distance) C4'-P energy: -53.081 bonds (distance) P-C4' energy: -58.093 flat angles C4'-P-C4' energy: -66.690 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -72.532 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -808.599596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.599596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.566383 (E_RNA) where: Base-Base interactions energy: -539.163 where: short stacking energy: -220.067 Base-Backbone interact. energy: -1.535 local terms energy: -268.868349 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -67.886 flat angles P-C4'-P energy: -43.165 tors. eta vs tors. theta energy: -57.152 Dist. restrs. and SS energy: 0.967 (S_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: -753.456773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.456773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.821917 (E_RNA) where: Base-Base interactions energy: -504.132 where: short stacking energy: -207.144 Base-Backbone interact. energy: -1.190 local terms energy: -248.500232 where: bonds (distance) C4'-P energy: -57.944 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -709.660622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.660622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.712831 (E_RNA) where: Base-Base interactions energy: -464.932 where: short stacking energy: -184.615 Base-Backbone interact. energy: -0.796 local terms energy: -245.984565 where: bonds (distance) C4'-P energy: -57.326 bonds (distance) P-C4' energy: -60.211 flat angles C4'-P-C4' energy: -55.923 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1183.207723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.207723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.044904 (E_RNA) where: Base-Base interactions energy: -842.499 where: short stacking energy: -335.607 Base-Backbone interact. energy: -4.141 local terms energy: -337.405146 where: bonds (distance) C4'-P energy: -69.847 bonds (distance) P-C4' energy: -65.191 flat angles C4'-P-C4' energy: -71.273 flat angles P-C4'-P energy: -47.800 tors. eta vs tors. theta energy: -83.294 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1145.269514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.269514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.006033 (E_RNA) where: Base-Base interactions energy: -781.685 where: short stacking energy: -337.160 Base-Backbone interact. energy: -1.435 local terms energy: -362.886140 where: bonds (distance) C4'-P energy: -62.714 bonds (distance) P-C4' energy: -72.089 flat angles C4'-P-C4' energy: -82.493 flat angles P-C4'-P energy: -46.655 tors. eta vs tors. theta energy: -98.935 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1098.607228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.607228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.142162 (E_RNA) where: Base-Base interactions energy: -758.793 where: short stacking energy: -312.522 Base-Backbone interact. energy: 1.425 local terms energy: -341.774133 where: bonds (distance) C4'-P energy: -57.538 bonds (distance) P-C4' energy: -68.149 flat angles C4'-P-C4' energy: -74.448 flat angles P-C4'-P energy: -48.403 tors. eta vs tors. theta energy: -93.236 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1018.410716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.410716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.572378 (E_RNA) where: Base-Base interactions energy: -695.574 where: short stacking energy: -287.488 Base-Backbone interact. energy: 1.083 local terms energy: -329.080532 where: bonds (distance) C4'-P energy: -58.367 bonds (distance) P-C4' energy: -70.179 flat angles C4'-P-C4' energy: -72.188 flat angles P-C4'-P energy: -47.611 tors. eta vs tors. theta energy: -80.735 Dist. restrs. and SS energy: 5.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -946.591274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.591274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.336500 (E_RNA) where: Base-Base interactions energy: -638.804 where: short stacking energy: -270.038 Base-Backbone interact. energy: -0.913 local terms energy: -307.619378 where: bonds (distance) C4'-P energy: -66.084 bonds (distance) P-C4' energy: -66.640 flat angles C4'-P-C4' energy: -63.155 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -80.883 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -904.833452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.833452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.542739 (E_RNA) where: Base-Base interactions energy: -612.353 where: short stacking energy: -248.460 Base-Backbone interact. energy: 3.940 local terms energy: -301.129481 where: bonds (distance) C4'-P energy: -55.956 bonds (distance) P-C4' energy: -62.168 flat angles C4'-P-C4' energy: -60.789 flat angles P-C4'-P energy: -46.732 tors. eta vs tors. theta energy: -75.484 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -859.767681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.767681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.579479 (E_RNA) where: Base-Base interactions energy: -594.152 where: short stacking energy: -245.709 Base-Backbone interact. energy: -0.618 local terms energy: -265.809622 where: bonds (distance) C4'-P energy: -61.246 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -60.685 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.812 (S_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: 49 Temperature: 1.250000 Total energy: -814.923357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.923357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.866505 (E_RNA) where: Base-Base interactions energy: -547.730 where: short stacking energy: -249.742 Base-Backbone interact. energy: 0.380 local terms energy: -269.516331 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -59.005 flat angles C4'-P-C4' energy: -62.723 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -61.682 Dist. restrs. and SS energy: 1.943 (S_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: -758.934137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.934137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.475682 (E_RNA) where: Base-Base interactions energy: -507.601 where: short stacking energy: -217.517 Base-Backbone interact. energy: -1.677 local terms energy: -251.197813 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -61.743 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -720.882023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.882023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.039649 (E_RNA) where: Base-Base interactions energy: -477.377 where: short stacking energy: -204.736 Base-Backbone interact. energy: -0.827 local terms energy: -243.835733 where: bonds (distance) C4'-P energy: -58.078 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -37.797 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1172.569809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.569809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.080329 (E_RNA) where: Base-Base interactions energy: -809.757 where: short stacking energy: -338.741 Base-Backbone interact. energy: -1.399 local terms energy: -363.924456 where: bonds (distance) C4'-P energy: -68.838 bonds (distance) P-C4' energy: -67.971 flat angles C4'-P-C4' energy: -76.284 flat angles P-C4'-P energy: -59.832 tors. eta vs tors. theta energy: -91.000 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1134.607282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.607282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.734115 (E_RNA) where: Base-Base interactions energy: -779.464 where: short stacking energy: -331.643 Base-Backbone interact. energy: -1.990 local terms energy: -354.279980 where: bonds (distance) C4'-P energy: -67.078 bonds (distance) P-C4' energy: -69.507 flat angles C4'-P-C4' energy: -76.131 flat angles P-C4'-P energy: -49.170 tors. eta vs tors. theta energy: -92.395 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1027.236699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.236699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.277878 (E_RNA) where: Base-Base interactions energy: -700.259 where: short stacking energy: -307.530 Base-Backbone interact. energy: -1.269 local terms energy: -327.749900 where: bonds (distance) C4'-P energy: -56.464 bonds (distance) P-C4' energy: -67.818 flat angles C4'-P-C4' energy: -66.036 flat angles P-C4'-P energy: -47.813 tors. eta vs tors. theta energy: -89.619 Dist. restrs. and SS energy: 2.041 (S_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: 50 Temperature: 1.050000 Total energy: -1028.483832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.483832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.751067 (E_RNA) where: Base-Base interactions energy: -706.176 where: short stacking energy: -299.639 Base-Backbone interact. energy: 0.550 local terms energy: -327.125456 where: bonds (distance) C4'-P energy: -67.800 bonds (distance) P-C4' energy: -71.815 flat angles C4'-P-C4' energy: -78.324 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -73.016 Dist. restrs. and SS energy: 4.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -947.850845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.850845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.649673 (E_RNA) where: Base-Base interactions energy: -636.855 where: short stacking energy: -293.651 Base-Backbone interact. energy: -1.030 local terms energy: -310.764762 where: bonds (distance) C4'-P energy: -49.551 bonds (distance) P-C4' energy: -66.340 flat angles C4'-P-C4' energy: -64.750 flat angles P-C4'-P energy: -52.508 tors. eta vs tors. theta energy: -77.616 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -923.939375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.939375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.615701 (E_RNA) where: Base-Base interactions energy: -627.830 where: short stacking energy: -281.871 Base-Backbone interact. energy: -1.527 local terms energy: -299.257980 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -60.464 flat angles C4'-P-C4' energy: -62.187 flat angles P-C4'-P energy: -50.759 tors. eta vs tors. theta energy: -73.792 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -842.598443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.598443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.635261 (E_RNA) where: Base-Base interactions energy: -591.634 where: short stacking energy: -231.486 Base-Backbone interact. energy: -1.424 local terms energy: -254.577151 where: bonds (distance) C4'-P energy: -62.398 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -55.215 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -845.275811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.275811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.294017 (E_RNA) where: Base-Base interactions energy: -566.086 where: short stacking energy: -248.265 Base-Backbone interact. energy: -3.376 local terms energy: -276.832163 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -69.650 flat angles C4'-P-C4' energy: -69.642 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -57.417 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -763.287000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.287000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.452937 (E_RNA) where: Base-Base interactions energy: -506.380 where: short stacking energy: -209.745 Base-Backbone interact. energy: 0.330 local terms energy: -260.402510 where: bonds (distance) C4'-P energy: -55.054 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -58.443 flat angles P-C4'-P energy: -42.589 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -701.411176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.411176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.770769 (E_RNA) where: Base-Base interactions energy: -443.761 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.252 local terms energy: -259.758390 where: bonds (distance) C4'-P energy: -62.302 bonds (distance) P-C4' energy: -66.938 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -43.607 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1173.798059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.798059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.511280 (E_RNA) where: Base-Base interactions energy: -815.658 where: short stacking energy: -342.960 Base-Backbone interact. energy: -4.108 local terms energy: -354.745152 where: bonds (distance) C4'-P energy: -59.325 bonds (distance) P-C4' energy: -73.081 flat angles C4'-P-C4' energy: -70.533 flat angles P-C4'-P energy: -53.813 tors. eta vs tors. theta energy: -97.994 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1148.973544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.973544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.548639 (E_RNA) where: Base-Base interactions energy: -795.921 where: short stacking energy: -335.480 Base-Backbone interact. energy: -2.532 local terms energy: -351.095625 where: bonds (distance) C4'-P energy: -68.816 bonds (distance) P-C4' energy: -58.174 flat angles C4'-P-C4' energy: -73.814 flat angles P-C4'-P energy: -50.967 tors. eta vs tors. theta energy: -99.325 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1036.837918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.837918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.581844 (E_RNA) where: Base-Base interactions energy: -711.304 where: short stacking energy: -310.365 Base-Backbone interact. energy: -1.852 local terms energy: -330.426529 where: bonds (distance) C4'-P energy: -53.682 bonds (distance) P-C4' energy: -66.858 flat angles C4'-P-C4' energy: -73.801 flat angles P-C4'-P energy: -51.749 tors. eta vs tors. theta energy: -84.337 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1068.647082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.647082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.508136 (E_RNA) where: Base-Base interactions energy: -724.920 where: short stacking energy: -298.948 Base-Backbone interact. energy: -2.219 local terms energy: -342.368307 where: bonds (distance) C4'-P energy: -71.600 bonds (distance) P-C4' energy: -57.775 flat angles C4'-P-C4' energy: -68.054 flat angles P-C4'-P energy: -57.278 tors. eta vs tors. theta energy: -87.661 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -935.144468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.144468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.122526 (E_RNA) where: Base-Base interactions energy: -624.036 where: short stacking energy: -247.891 Base-Backbone interact. energy: -2.617 local terms energy: -309.468948 where: bonds (distance) C4'-P energy: -56.167 bonds (distance) P-C4' energy: -68.822 flat angles C4'-P-C4' energy: -69.756 flat angles P-C4'-P energy: -44.621 tors. eta vs tors. theta energy: -70.103 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -872.746195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.746195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.818550 (E_RNA) where: Base-Base interactions energy: -577.111 where: short stacking energy: -227.779 Base-Backbone interact. energy: 1.428 local terms energy: -301.135970 where: bonds (distance) C4'-P energy: -66.026 bonds (distance) P-C4' energy: -56.967 flat angles C4'-P-C4' energy: -75.626 flat angles P-C4'-P energy: -44.107 tors. eta vs tors. theta energy: -58.410 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -904.199809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.199809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.463696 (E_RNA) where: Base-Base interactions energy: -600.573 where: short stacking energy: -255.761 Base-Backbone interact. energy: -1.097 local terms energy: -303.793392 where: bonds (distance) C4'-P energy: -63.320 bonds (distance) P-C4' energy: -64.371 flat angles C4'-P-C4' energy: -61.395 flat angles P-C4'-P energy: -45.895 tors. eta vs tors. theta energy: -68.813 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -820.220254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.220254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.785664 (E_RNA) where: Base-Base interactions energy: -545.069 where: short stacking energy: -246.803 Base-Backbone interact. energy: -1.771 local terms energy: -273.946033 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -59.653 flat angles C4'-P-C4' energy: -68.084 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -70.822 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -731.964920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.964920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.337181 (E_RNA) where: Base-Base interactions energy: -479.526 where: short stacking energy: -216.593 Base-Backbone interact. energy: -0.508 local terms energy: -252.302989 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -64.595 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -58.929 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -692.450585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.450585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.841252 (E_RNA) where: Base-Base interactions energy: -467.017 where: short stacking energy: -200.485 Base-Backbone interact. energy: 1.728 local terms energy: -228.552685 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -58.128 flat angles C4'-P-C4' energy: -60.948 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1163.922280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.922280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.304152 (E_RNA) where: Base-Base interactions energy: -799.353 where: short stacking energy: -335.179 Base-Backbone interact. energy: 3.161 local terms energy: -370.112319 where: bonds (distance) C4'-P energy: -76.502 bonds (distance) P-C4' energy: -73.238 flat angles C4'-P-C4' energy: -81.466 flat angles P-C4'-P energy: -54.709 tors. eta vs tors. theta energy: -84.198 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1141.027389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.027389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.740441 (E_RNA) where: Base-Base interactions energy: -793.441 where: short stacking energy: -331.008 Base-Backbone interact. energy: -0.553 local terms energy: -347.746594 where: bonds (distance) C4'-P energy: -64.237 bonds (distance) P-C4' energy: -72.197 flat angles C4'-P-C4' energy: -69.946 flat angles P-C4'-P energy: -45.072 tors. eta vs tors. theta energy: -96.294 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1072.442033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.442033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.516214 (E_RNA) where: Base-Base interactions energy: -748.300 where: short stacking energy: -304.020 Base-Backbone interact. energy: -2.626 local terms energy: -324.589617 where: bonds (distance) C4'-P energy: -57.007 bonds (distance) P-C4' energy: -59.871 flat angles C4'-P-C4' energy: -71.953 flat angles P-C4'-P energy: -47.102 tors. eta vs tors. theta energy: -88.656 Dist. restrs. and SS energy: 3.074 (S_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: 52 Temperature: 1.050000 Total energy: -1027.423217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.423217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.003163 (E_RNA) where: Base-Base interactions energy: -704.587 where: short stacking energy: -311.933 Base-Backbone interact. energy: -0.202 local terms energy: -330.214311 where: bonds (distance) C4'-P energy: -68.338 bonds (distance) P-C4' energy: -62.081 flat angles C4'-P-C4' energy: -60.919 flat angles P-C4'-P energy: -53.840 tors. eta vs tors. theta energy: -85.037 Dist. restrs. and SS energy: 7.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -949.146425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.146425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.974190 (E_RNA) where: Base-Base interactions energy: -653.246 where: short stacking energy: -287.904 Base-Backbone interact. energy: -0.097 local terms energy: -297.631757 where: bonds (distance) C4'-P energy: -61.562 bonds (distance) P-C4' energy: -53.445 flat angles C4'-P-C4' energy: -70.503 flat angles P-C4'-P energy: -37.526 tors. eta vs tors. theta energy: -74.596 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -912.757035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.757035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.552456 (E_RNA) where: Base-Base interactions energy: -604.482 where: short stacking energy: -262.866 Base-Backbone interact. energy: -1.988 local terms energy: -309.082369 where: bonds (distance) C4'-P energy: -63.208 bonds (distance) P-C4' energy: -63.872 flat angles C4'-P-C4' energy: -66.611 flat angles P-C4'-P energy: -42.522 tors. eta vs tors. theta energy: -72.870 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -858.522166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.522166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.404098 (E_RNA) where: Base-Base interactions energy: -586.627 where: short stacking energy: -231.202 Base-Backbone interact. energy: -2.349 local terms energy: -270.428669 where: bonds (distance) C4'-P energy: -55.670 bonds (distance) P-C4' energy: -54.277 flat angles C4'-P-C4' energy: -68.408 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -56.326 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -858.193801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.193801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.657496 (E_RNA) where: Base-Base interactions energy: -568.882 where: short stacking energy: -240.472 Base-Backbone interact. energy: -1.375 local terms energy: -289.400453 where: bonds (distance) C4'-P energy: -59.478 bonds (distance) P-C4' energy: -59.901 flat angles C4'-P-C4' energy: -70.398 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -63.739 Dist. restrs. and SS energy: 1.464 (S_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: 52 Temperature: 1.300000 Total energy: -760.374267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.374267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.603803 (E_RNA) where: Base-Base interactions energy: -496.212 where: short stacking energy: -201.813 Base-Backbone interact. energy: -1.019 local terms energy: -265.372768 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -58.932 flat angles C4'-P-C4' energy: -65.244 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -693.952120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.952120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.553314 (E_RNA) where: Base-Base interactions energy: -457.559 where: short stacking energy: -200.544 Base-Backbone interact. energy: -0.255 local terms energy: -242.738821 where: bonds (distance) C4'-P energy: -62.310 bonds (distance) P-C4' energy: -52.578 flat angles C4'-P-C4' energy: -60.363 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 6.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1194.107412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.107412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.510239 (E_RNA) where: Base-Base interactions energy: -834.747 where: short stacking energy: -355.395 Base-Backbone interact. energy: -0.896 local terms energy: -359.867366 where: bonds (distance) C4'-P energy: -66.796 bonds (distance) P-C4' energy: -65.830 flat angles C4'-P-C4' energy: -70.241 flat angles P-C4'-P energy: -57.056 tors. eta vs tors. theta energy: -99.945 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1127.394070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.394070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.088228 (E_RNA) where: Base-Base interactions energy: -781.404 where: short stacking energy: -326.058 Base-Backbone interact. energy: 1.804 local terms energy: -348.488503 where: bonds (distance) C4'-P energy: -63.364 bonds (distance) P-C4' energy: -65.501 flat angles C4'-P-C4' energy: -76.548 flat angles P-C4'-P energy: -46.927 tors. eta vs tors. theta energy: -96.149 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1084.546207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.546207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.123551 (E_RNA) where: Base-Base interactions energy: -735.269 where: short stacking energy: -325.189 Base-Backbone interact. energy: 0.590 local terms energy: -355.444025 where: bonds (distance) C4'-P energy: -57.112 bonds (distance) P-C4' energy: -70.380 flat angles C4'-P-C4' energy: -76.601 flat angles P-C4'-P energy: -51.363 tors. eta vs tors. theta energy: -99.988 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1003.906399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.906399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.361058 (E_RNA) where: Base-Base interactions energy: -674.289 where: short stacking energy: -312.346 Base-Backbone interact. energy: 0.736 local terms energy: -332.807402 where: bonds (distance) C4'-P energy: -62.562 bonds (distance) P-C4' energy: -66.463 flat angles C4'-P-C4' energy: -65.741 flat angles P-C4'-P energy: -49.834 tors. eta vs tors. theta energy: -88.207 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -976.939769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.939769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.445172 (E_RNA) where: Base-Base interactions energy: -658.272 where: short stacking energy: -289.499 Base-Backbone interact. energy: 1.108 local terms energy: -328.281896 where: bonds (distance) C4'-P energy: -65.402 bonds (distance) P-C4' energy: -59.156 flat angles C4'-P-C4' energy: -71.876 flat angles P-C4'-P energy: -45.232 tors. eta vs tors. theta energy: -86.617 Dist. restrs. and SS energy: 8.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -899.970461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.970461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.497324 (E_RNA) where: Base-Base interactions energy: -621.745 where: short stacking energy: -271.584 Base-Backbone interact. energy: -2.090 local terms energy: -280.662449 where: bonds (distance) C4'-P energy: -54.718 bonds (distance) P-C4' energy: -53.479 flat angles C4'-P-C4' energy: -68.663 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -74.238 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -901.101694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.101694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.887161 (E_RNA) where: Base-Base interactions energy: -607.290 where: short stacking energy: -258.061 Base-Backbone interact. energy: 1.207 local terms energy: -299.804111 where: bonds (distance) C4'-P energy: -63.641 bonds (distance) P-C4' energy: -67.324 flat angles C4'-P-C4' energy: -71.539 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -72.030 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -768.083477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.083477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.152426 (E_RNA) where: Base-Base interactions energy: -512.844 where: short stacking energy: -210.133 Base-Backbone interact. energy: -2.517 local terms energy: -253.791451 where: bonds (distance) C4'-P energy: -55.264 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -61.422 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -794.002496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.002496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.905223 (E_RNA) where: Base-Base interactions energy: -519.374 where: short stacking energy: -221.969 Base-Backbone interact. energy: 0.286 local terms energy: -275.817149 where: bonds (distance) C4'-P energy: -55.467 bonds (distance) P-C4' energy: -56.258 flat angles C4'-P-C4' energy: -66.612 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -65.876 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -716.066945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.066945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.874522 (E_RNA) where: Base-Base interactions energy: -436.064 where: short stacking energy: -172.266 Base-Backbone interact. energy: 5.527 local terms energy: -288.338198 where: bonds (distance) C4'-P energy: -69.952 bonds (distance) P-C4' energy: -68.513 flat angles C4'-P-C4' energy: -61.925 flat angles P-C4'-P energy: -42.890 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1190.496350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.496350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.492397 (E_RNA) where: Base-Base interactions energy: -824.860 where: short stacking energy: -346.875 Base-Backbone interact. energy: -0.107 local terms energy: -366.525666 where: bonds (distance) C4'-P energy: -75.451 bonds (distance) P-C4' energy: -68.169 flat angles C4'-P-C4' energy: -76.446 flat angles P-C4'-P energy: -53.033 tors. eta vs tors. theta energy: -93.427 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1140.724009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.724009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.410979 (E_RNA) where: Base-Base interactions energy: -793.723 where: short stacking energy: -328.613 Base-Backbone interact. energy: -2.186 local terms energy: -345.502441 where: bonds (distance) C4'-P energy: -65.765 bonds (distance) P-C4' energy: -62.694 flat angles C4'-P-C4' energy: -70.875 flat angles P-C4'-P energy: -52.425 tors. eta vs tors. theta energy: -93.745 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1094.321543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.321543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.816739 (E_RNA) where: Base-Base interactions energy: -752.357 where: short stacking energy: -301.276 Base-Backbone interact. energy: -0.660 local terms energy: -342.799435 where: bonds (distance) C4'-P energy: -62.591 bonds (distance) P-C4' energy: -67.712 flat angles C4'-P-C4' energy: -67.626 flat angles P-C4'-P energy: -54.446 tors. eta vs tors. theta energy: -90.424 Dist. restrs. and SS energy: 1.495 (S_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: 54 Temperature: 1.050000 Total energy: -990.480265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.480265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.739319 (E_RNA) where: Base-Base interactions energy: -688.108 where: short stacking energy: -307.479 Base-Backbone interact. energy: -0.364 local terms energy: -304.267220 where: bonds (distance) C4'-P energy: -58.308 bonds (distance) P-C4' energy: -60.359 flat angles C4'-P-C4' energy: -69.037 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -78.496 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -957.830501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.830501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.273819 (E_RNA) where: Base-Base interactions energy: -655.284 where: short stacking energy: -282.628 Base-Backbone interact. energy: -0.068 local terms energy: -302.922726 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -64.263 flat angles C4'-P-C4' energy: -70.386 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -78.619 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -930.572301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.572301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.497166 (E_RNA) where: Base-Base interactions energy: -645.016 where: short stacking energy: -262.748 Base-Backbone interact. energy: 1.180 local terms energy: -288.661536 where: bonds (distance) C4'-P energy: -57.024 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -63.802 flat angles P-C4'-P energy: -45.385 tors. eta vs tors. theta energy: -69.301 Dist. restrs. and SS energy: 1.925 (S_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: 54 Temperature: 1.200000 Total energy: -849.909952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.909952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.348383 (E_RNA) where: Base-Base interactions energy: -576.032 where: short stacking energy: -237.213 Base-Backbone interact. energy: -1.050 local terms energy: -276.266095 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -59.767 flat angles C4'-P-C4' energy: -68.293 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -64.988 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -827.726482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.726482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.369097 (E_RNA) where: Base-Base interactions energy: -568.379 where: short stacking energy: -226.555 Base-Backbone interact. energy: 1.108 local terms energy: -263.097739 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -61.252 flat angles C4'-P-C4' energy: -60.306 flat angles P-C4'-P energy: -41.463 tors. eta vs tors. theta energy: -53.484 Dist. restrs. and SS energy: 2.643 (S_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: 54 Temperature: 1.300000 Total energy: -812.750012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.750012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.761075 (E_RNA) where: Base-Base interactions energy: -560.092 where: short stacking energy: -231.090 Base-Backbone interact. energy: -2.102 local terms energy: -251.567453 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -54.163 flat angles C4'-P-C4' energy: -69.014 flat angles P-C4'-P energy: -43.221 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -704.783936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.783936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.680547 (E_RNA) where: Base-Base interactions energy: -493.693 where: short stacking energy: -196.959 Base-Backbone interact. energy: 10.530 local terms energy: -222.518385 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -55.352 flat angles C4'-P-C4' energy: -56.686 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1178.785907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.785907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.261700 (E_RNA) where: Base-Base interactions energy: -819.237 where: short stacking energy: -333.395 Base-Backbone interact. energy: -1.617 local terms energy: -364.408391 where: bonds (distance) C4'-P energy: -73.708 bonds (distance) P-C4' energy: -71.866 flat angles C4'-P-C4' energy: -68.597 flat angles P-C4'-P energy: -52.557 tors. eta vs tors. theta energy: -97.681 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1158.501788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.501788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.291391 (E_RNA) where: Base-Base interactions energy: -789.985 where: short stacking energy: -317.745 Base-Backbone interact. energy: -0.895 local terms energy: -368.411042 where: bonds (distance) C4'-P energy: -65.876 bonds (distance) P-C4' energy: -73.533 flat angles C4'-P-C4' energy: -77.209 flat angles P-C4'-P energy: -58.388 tors. eta vs tors. theta energy: -93.404 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1102.537361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.537361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.024640 (E_RNA) where: Base-Base interactions energy: -759.674 where: short stacking energy: -327.412 Base-Backbone interact. energy: -0.474 local terms energy: -343.876684 where: bonds (distance) C4'-P energy: -59.722 bonds (distance) P-C4' energy: -66.709 flat angles C4'-P-C4' energy: -74.389 flat angles P-C4'-P energy: -52.668 tors. eta vs tors. theta energy: -90.389 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -988.545482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.545482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.126599 (E_RNA) where: Base-Base interactions energy: -683.543 where: short stacking energy: -308.785 Base-Backbone interact. energy: -0.667 local terms energy: -309.916626 where: bonds (distance) C4'-P energy: -69.841 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -63.310 flat angles P-C4'-P energy: -43.513 tors. eta vs tors. theta energy: -83.517 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -930.762153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.762153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.920841 (E_RNA) where: Base-Base interactions energy: -619.747 where: short stacking energy: -268.520 Base-Backbone interact. energy: -0.501 local terms energy: -318.673319 where: bonds (distance) C4'-P energy: -61.684 bonds (distance) P-C4' energy: -72.910 flat angles C4'-P-C4' energy: -77.866 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -68.748 Dist. restrs. and SS energy: 8.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -887.686869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.686869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.556125 (E_RNA) where: Base-Base interactions energy: -584.574 where: short stacking energy: -262.425 Base-Backbone interact. energy: -2.027 local terms energy: -303.955391 where: bonds (distance) C4'-P energy: -59.419 bonds (distance) P-C4' energy: -63.830 flat angles C4'-P-C4' energy: -73.360 flat angles P-C4'-P energy: -39.463 tors. eta vs tors. theta energy: -67.885 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -889.867301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.867301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.115424 (E_RNA) where: Base-Base interactions energy: -621.158 where: short stacking energy: -259.339 Base-Backbone interact. energy: -0.837 local terms energy: -270.120015 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -53.607 flat angles C4'-P-C4' energy: -68.052 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -65.705 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -808.589348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.589348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.656448 (E_RNA) where: Base-Base interactions energy: -550.413 where: short stacking energy: -235.921 Base-Backbone interact. energy: -0.531 local terms energy: -261.712780 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -63.480 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -60.819 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -829.914074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.914074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.036393 (E_RNA) where: Base-Base interactions energy: -579.683 where: short stacking energy: -249.434 Base-Backbone interact. energy: 2.445 local terms energy: -253.798431 where: bonds (distance) C4'-P energy: -55.386 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -62.821 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -63.180 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -722.941467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.941467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.875810 (E_RNA) where: Base-Base interactions energy: -472.167 where: short stacking energy: -204.087 Base-Backbone interact. energy: -0.306 local terms energy: -253.402841 where: bonds (distance) C4'-P energy: -64.438 bonds (distance) P-C4' energy: -56.165 flat angles C4'-P-C4' energy: -63.622 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1180.705901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.705901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.603028 (E_RNA) where: Base-Base interactions energy: -805.911 where: short stacking energy: -342.995 Base-Backbone interact. energy: -1.357 local terms energy: -374.334840 where: bonds (distance) C4'-P energy: -75.903 bonds (distance) P-C4' energy: -70.125 flat angles C4'-P-C4' energy: -72.488 flat angles P-C4'-P energy: -58.001 tors. eta vs tors. theta energy: -97.818 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1124.164773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.164773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.347469 (E_RNA) where: Base-Base interactions energy: -781.870 where: short stacking energy: -322.306 Base-Backbone interact. energy: 0.572 local terms energy: -344.048744 where: bonds (distance) C4'-P energy: -59.888 bonds (distance) P-C4' energy: -72.701 flat angles C4'-P-C4' energy: -70.612 flat angles P-C4'-P energy: -50.670 tors. eta vs tors. theta energy: -90.178 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1084.195904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.195904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.364486 (E_RNA) where: Base-Base interactions energy: -736.785 where: short stacking energy: -310.695 Base-Backbone interact. energy: -0.792 local terms energy: -347.787598 where: bonds (distance) C4'-P energy: -57.573 bonds (distance) P-C4' energy: -64.225 flat angles C4'-P-C4' energy: -76.451 flat angles P-C4'-P energy: -57.524 tors. eta vs tors. theta energy: -92.015 Dist. restrs. and SS energy: 1.169 (S_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: 56 Temperature: 1.050000 Total energy: -996.884077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.884077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.731968 (E_RNA) where: Base-Base interactions energy: -657.603 where: short stacking energy: -313.235 Base-Backbone interact. energy: 3.063 local terms energy: -345.192659 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -62.511 flat angles C4'-P-C4' energy: -83.281 flat angles P-C4'-P energy: -54.732 tors. eta vs tors. theta energy: -90.469 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -940.232893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.232893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.796571 (E_RNA) where: Base-Base interactions energy: -650.587 where: short stacking energy: -266.521 Base-Backbone interact. energy: -1.909 local terms energy: -293.301235 where: bonds (distance) C4'-P energy: -56.386 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -69.924 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -72.861 Dist. restrs. and SS energy: 5.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -908.968919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.968919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.509065 (E_RNA) where: Base-Base interactions energy: -622.385 where: short stacking energy: -269.672 Base-Backbone interact. energy: 0.606 local terms energy: -289.730265 where: bonds (distance) C4'-P energy: -71.400 bonds (distance) P-C4' energy: -56.322 flat angles C4'-P-C4' energy: -62.682 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -68.072 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -849.278874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.278874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.158008 (E_RNA) where: Base-Base interactions energy: -559.836 where: short stacking energy: -218.311 Base-Backbone interact. energy: -2.155 local terms energy: -290.166671 where: bonds (distance) C4'-P energy: -58.368 bonds (distance) P-C4' energy: -63.980 flat angles C4'-P-C4' energy: -73.347 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -54.460 Dist. restrs. and SS energy: 2.879 (S_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: 56 Temperature: 1.250000 Total energy: -798.838364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.838364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.363996 (E_RNA) where: Base-Base interactions energy: -554.564 where: short stacking energy: -238.156 Base-Backbone interact. energy: 1.881 local terms energy: -249.680794 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -57.691 flat angles C4'-P-C4' energy: -63.692 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -53.497 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -822.979520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.979520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.135066 (E_RNA) where: Base-Base interactions energy: -574.188 where: short stacking energy: -229.760 Base-Backbone interact. energy: -1.395 local terms energy: -248.552531 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -55.507 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -65.285 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -717.461257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.461257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.113619 (E_RNA) where: Base-Base interactions energy: -465.287 where: short stacking energy: -203.846 Base-Backbone interact. energy: -0.645 local terms energy: -253.181741 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -64.951 flat angles P-C4'-P energy: -44.265 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1198.643892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.643892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.173406 (E_RNA) where: Base-Base interactions energy: -831.906 where: short stacking energy: -342.302 Base-Backbone interact. energy: -1.050 local terms energy: -370.218003 where: bonds (distance) C4'-P energy: -67.484 bonds (distance) P-C4' energy: -74.220 flat angles C4'-P-C4' energy: -80.460 flat angles P-C4'-P energy: -51.106 tors. eta vs tors. theta energy: -96.948 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1141.619025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.619025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.629493 (E_RNA) where: Base-Base interactions energy: -779.971 where: short stacking energy: -335.286 Base-Backbone interact. energy: -2.000 local terms energy: -360.658376 where: bonds (distance) C4'-P energy: -58.893 bonds (distance) P-C4' energy: -72.835 flat angles C4'-P-C4' energy: -73.382 flat angles P-C4'-P energy: -54.033 tors. eta vs tors. theta energy: -101.515 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1076.038469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.038469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.404028 (E_RNA) where: Base-Base interactions energy: -744.519 where: short stacking energy: -317.148 Base-Backbone interact. energy: -1.346 local terms energy: -331.538565 where: bonds (distance) C4'-P energy: -64.479 bonds (distance) P-C4' energy: -65.453 flat angles C4'-P-C4' energy: -75.557 flat angles P-C4'-P energy: -48.259 tors. eta vs tors. theta energy: -77.790 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -959.989111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.989111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.760642 (E_RNA) where: Base-Base interactions energy: -650.123 where: short stacking energy: -282.781 Base-Backbone interact. energy: -2.769 local terms energy: -307.868665 where: bonds (distance) C4'-P energy: -56.614 bonds (distance) P-C4' energy: -60.320 flat angles C4'-P-C4' energy: -72.803 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -79.675 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -978.550235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.550235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.100227 (E_RNA) where: Base-Base interactions energy: -656.567 where: short stacking energy: -292.214 Base-Backbone interact. energy: -0.679 local terms energy: -331.854039 where: bonds (distance) C4'-P energy: -59.286 bonds (distance) P-C4' energy: -61.270 flat angles C4'-P-C4' energy: -78.689 flat angles P-C4'-P energy: -43.536 tors. eta vs tors. theta energy: -89.073 Dist. restrs. and SS energy: 10.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -909.873583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.873583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.966253 (E_RNA) where: Base-Base interactions energy: -616.853 where: short stacking energy: -257.227 Base-Backbone interact. energy: -2.483 local terms energy: -292.629661 where: bonds (distance) C4'-P energy: -60.519 bonds (distance) P-C4' energy: -60.566 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -43.849 tors. eta vs tors. theta energy: -70.520 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -865.871384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.871384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.741064 (E_RNA) where: Base-Base interactions energy: -587.116 where: short stacking energy: -257.879 Base-Backbone interact. energy: 1.160 local terms energy: -281.784592 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -57.798 flat angles C4'-P-C4' energy: -69.720 flat angles P-C4'-P energy: -43.766 tors. eta vs tors. theta energy: -66.064 Dist. restrs. and SS energy: 1.870 (S_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: 57 Temperature: 1.250000 Total energy: -879.180561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.180561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.523232 (E_RNA) where: Base-Base interactions energy: -599.592 where: short stacking energy: -252.567 Base-Backbone interact. energy: -0.913 local terms energy: -279.018151 where: bonds (distance) C4'-P energy: -56.436 bonds (distance) P-C4' energy: -59.378 flat angles C4'-P-C4' energy: -65.940 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -69.604 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -814.962584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.962584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.995142 (E_RNA) where: Base-Base interactions energy: -546.855 where: short stacking energy: -230.062 Base-Backbone interact. energy: 4.332 local terms energy: -278.472830 where: bonds (distance) C4'-P energy: -54.905 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -55.438 flat angles P-C4'-P energy: -44.862 tors. eta vs tors. theta energy: -66.753 Dist. restrs. and SS energy: 6.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -741.837365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.837365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.953016 (E_RNA) where: Base-Base interactions energy: -485.835 where: short stacking energy: -200.763 Base-Backbone interact. energy: 0.871 local terms energy: -257.989150 where: bonds (distance) C4'-P energy: -56.986 bonds (distance) P-C4' energy: -52.712 flat angles C4'-P-C4' energy: -59.395 flat angles P-C4'-P energy: -45.193 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1179.528645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.528645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.535986 (E_RNA) where: Base-Base interactions energy: -822.160 where: short stacking energy: -359.669 Base-Backbone interact. energy: -2.399 local terms energy: -355.977216 where: bonds (distance) C4'-P energy: -64.975 bonds (distance) P-C4' energy: -67.535 flat angles C4'-P-C4' energy: -74.006 flat angles P-C4'-P energy: -47.676 tors. eta vs tors. theta energy: -101.786 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1168.285848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.285848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.259532 (E_RNA) where: Base-Base interactions energy: -825.002 where: short stacking energy: -334.346 Base-Backbone interact. energy: -1.346 local terms energy: -342.911049 where: bonds (distance) C4'-P energy: -55.090 bonds (distance) P-C4' energy: -65.207 flat angles C4'-P-C4' energy: -78.745 flat angles P-C4'-P energy: -51.942 tors. eta vs tors. theta energy: -91.928 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1084.552105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.552105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.807540 (E_RNA) where: Base-Base interactions energy: -744.448 where: short stacking energy: -323.773 Base-Backbone interact. energy: -2.499 local terms energy: -338.860780 where: bonds (distance) C4'-P energy: -65.498 bonds (distance) P-C4' energy: -69.099 flat angles C4'-P-C4' energy: -64.887 flat angles P-C4'-P energy: -45.449 tors. eta vs tors. theta energy: -93.928 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -984.487309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.487309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.482001 (E_RNA) where: Base-Base interactions energy: -658.390 where: short stacking energy: -275.213 Base-Backbone interact. energy: -1.338 local terms energy: -329.754325 where: bonds (distance) C4'-P energy: -66.040 bonds (distance) P-C4' energy: -60.721 flat angles C4'-P-C4' energy: -74.249 flat angles P-C4'-P energy: -44.613 tors. eta vs tors. theta energy: -84.131 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -980.366362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.366362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.670218 (E_RNA) where: Base-Base interactions energy: -689.600 where: short stacking energy: -294.130 Base-Backbone interact. energy: -1.988 local terms energy: -294.082585 where: bonds (distance) C4'-P energy: -60.964 bonds (distance) P-C4' energy: -61.077 flat angles C4'-P-C4' energy: -59.755 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -77.117 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -924.799111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.799111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.616064 (E_RNA) where: Base-Base interactions energy: -639.167 where: short stacking energy: -257.230 Base-Backbone interact. energy: -1.019 local terms energy: -286.430056 where: bonds (distance) C4'-P energy: -53.809 bonds (distance) P-C4' energy: -56.453 flat angles C4'-P-C4' energy: -63.179 flat angles P-C4'-P energy: -48.706 tors. eta vs tors. theta energy: -64.283 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -839.752198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.752198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.998017 (E_RNA) where: Base-Base interactions energy: -557.354 where: short stacking energy: -238.737 Base-Backbone interact. energy: -0.343 local terms energy: -284.300649 where: bonds (distance) C4'-P energy: -58.662 bonds (distance) P-C4' energy: -62.569 flat angles C4'-P-C4' energy: -59.887 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -63.616 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -837.401572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.401572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.874768 (E_RNA) where: Base-Base interactions energy: -565.727 where: short stacking energy: -247.489 Base-Backbone interact. energy: -0.899 local terms energy: -272.248848 where: bonds (distance) C4'-P energy: -63.154 bonds (distance) P-C4' energy: -61.391 flat angles C4'-P-C4' energy: -62.197 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -63.124 Dist. restrs. and SS energy: 1.473 (S_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: -800.160083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.160083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.119899 (E_RNA) where: Base-Base interactions energy: -532.566 where: short stacking energy: -227.704 Base-Backbone interact. energy: -2.083 local terms energy: -270.471419 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -66.581 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -43.073 tors. eta vs tors. theta energy: -60.779 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -757.001406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.001406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.189330 (E_RNA) where: Base-Base interactions energy: -508.008 where: short stacking energy: -207.185 Base-Backbone interact. energy: -0.666 local terms energy: -253.515107 where: bonds (distance) C4'-P energy: -58.211 bonds (distance) P-C4' energy: -66.373 flat angles C4'-P-C4' energy: -61.935 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1177.990184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.990184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.664173 (E_RNA) where: Base-Base interactions energy: -799.983 where: short stacking energy: -354.136 Base-Backbone interact. energy: -0.436 local terms energy: -378.245406 where: bonds (distance) C4'-P energy: -74.573 bonds (distance) P-C4' energy: -78.842 flat angles C4'-P-C4' energy: -77.921 flat angles P-C4'-P energy: -45.992 tors. eta vs tors. theta energy: -100.917 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1153.722988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.722988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.364017 (E_RNA) where: Base-Base interactions energy: -795.449 where: short stacking energy: -318.814 Base-Backbone interact. energy: -2.583 local terms energy: -357.332334 where: bonds (distance) C4'-P energy: -77.688 bonds (distance) P-C4' energy: -68.281 flat angles C4'-P-C4' energy: -73.878 flat angles P-C4'-P energy: -46.865 tors. eta vs tors. theta energy: -90.621 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1076.655907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.655907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.147566 (E_RNA) where: Base-Base interactions energy: -735.938 where: short stacking energy: -328.803 Base-Backbone interact. energy: -1.334 local terms energy: -339.875141 where: bonds (distance) C4'-P energy: -57.927 bonds (distance) P-C4' energy: -72.622 flat angles C4'-P-C4' energy: -69.669 flat angles P-C4'-P energy: -44.660 tors. eta vs tors. theta energy: -94.997 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1001.992820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.992820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.084877 (E_RNA) where: Base-Base interactions energy: -674.749 where: short stacking energy: -302.117 Base-Backbone interact. energy: -1.548 local terms energy: -329.788124 where: bonds (distance) C4'-P energy: -57.903 bonds (distance) P-C4' energy: -62.998 flat angles C4'-P-C4' energy: -68.251 flat angles P-C4'-P energy: -56.092 tors. eta vs tors. theta energy: -84.543 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -962.369227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.369227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.227002 (E_RNA) where: Base-Base interactions energy: -643.766 where: short stacking energy: -266.214 Base-Backbone interact. energy: -1.646 local terms energy: -322.814258 where: bonds (distance) C4'-P energy: -59.156 bonds (distance) P-C4' energy: -71.984 flat angles C4'-P-C4' energy: -74.630 flat angles P-C4'-P energy: -43.245 tors. eta vs tors. theta energy: -73.799 Dist. restrs. and SS energy: 5.858 (S_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: 59 Temperature: 1.150000 Total energy: -895.290784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.290784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.347360 (E_RNA) where: Base-Base interactions energy: -608.902 where: short stacking energy: -263.271 Base-Backbone interact. energy: -0.454 local terms energy: -291.991870 where: bonds (distance) C4'-P energy: -49.297 bonds (distance) P-C4' energy: -68.010 flat angles C4'-P-C4' energy: -65.135 flat angles P-C4'-P energy: -39.316 tors. eta vs tors. theta energy: -70.234 Dist. restrs. and SS energy: 6.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -917.207164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.207164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.326786 (E_RNA) where: Base-Base interactions energy: -620.121 where: short stacking energy: -266.514 Base-Backbone interact. energy: -0.415 local terms energy: -304.790354 where: bonds (distance) C4'-P energy: -60.815 bonds (distance) P-C4' energy: -66.556 flat angles C4'-P-C4' energy: -71.453 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -69.033 Dist. restrs. and SS energy: 8.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -841.083638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.083638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.934264 (E_RNA) where: Base-Base interactions energy: -573.195 where: short stacking energy: -261.660 Base-Backbone interact. energy: -2.088 local terms energy: -270.650968 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -65.356 flat angles C4'-P-C4' energy: -61.932 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -67.071 Dist. restrs. and SS energy: 4.851 (S_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: 59 Temperature: 1.300000 Total energy: -820.805080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.805080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.281571 (E_RNA) where: Base-Base interactions energy: -547.439 where: short stacking energy: -229.679 Base-Backbone interact. energy: -0.078 local terms energy: -275.764594 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -71.845 flat angles P-C4'-P energy: -47.799 tors. eta vs tors. theta energy: -57.447 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -757.566905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.566905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.928485 (E_RNA) where: Base-Base interactions energy: -520.862 where: short stacking energy: -197.495 Base-Backbone interact. energy: 5.255 local terms energy: -243.322187 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -59.301 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1178.667596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.667596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.835400 (E_RNA) where: Base-Base interactions energy: -807.371 where: short stacking energy: -341.268 Base-Backbone interact. energy: -0.386 local terms energy: -372.078627 where: bonds (distance) C4'-P energy: -61.766 bonds (distance) P-C4' energy: -75.912 flat angles C4'-P-C4' energy: -78.957 flat angles P-C4'-P energy: -56.159 tors. eta vs tors. theta energy: -99.284 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1211.501135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.501135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.160619 (E_RNA) where: Base-Base interactions energy: -852.123 where: short stacking energy: -353.153 Base-Backbone interact. energy: -1.268 local terms energy: -359.769603 where: bonds (distance) C4'-P energy: -65.674 bonds (distance) P-C4' energy: -64.098 flat angles C4'-P-C4' energy: -77.708 flat angles P-C4'-P energy: -57.169 tors. eta vs tors. theta energy: -95.121 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1078.554388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.554388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.946923 (E_RNA) where: Base-Base interactions energy: -734.779 where: short stacking energy: -306.117 Base-Backbone interact. energy: -0.596 local terms energy: -343.570992 where: bonds (distance) C4'-P energy: -60.922 bonds (distance) P-C4' energy: -63.708 flat angles C4'-P-C4' energy: -76.338 flat angles P-C4'-P energy: -46.352 tors. eta vs tors. theta energy: -96.251 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -988.391935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.391935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.668053 (E_RNA) where: Base-Base interactions energy: -665.187 where: short stacking energy: -288.288 Base-Backbone interact. energy: -0.663 local terms energy: -323.818534 where: bonds (distance) C4'-P energy: -67.048 bonds (distance) P-C4' energy: -79.471 flat angles C4'-P-C4' energy: -71.271 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -79.829 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -965.300173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.300173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.847408 (E_RNA) where: Base-Base interactions energy: -641.675 where: short stacking energy: -295.349 Base-Backbone interact. energy: -1.732 local terms energy: -324.440867 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -62.400 flat angles C4'-P-C4' energy: -73.030 flat angles P-C4'-P energy: -52.135 tors. eta vs tors. theta energy: -83.198 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -912.707202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.707202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.590460 (E_RNA) where: Base-Base interactions energy: -626.388 where: short stacking energy: -268.712 Base-Backbone interact. energy: -1.328 local terms energy: -286.874051 where: bonds (distance) C4'-P energy: -54.055 bonds (distance) P-C4' energy: -65.299 flat angles C4'-P-C4' energy: -57.416 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -72.877 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -874.912601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.912601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.766802 (E_RNA) where: Base-Base interactions energy: -596.704 where: short stacking energy: -244.389 Base-Backbone interact. energy: -1.198 local terms energy: -280.865308 where: bonds (distance) C4'-P energy: -73.588 bonds (distance) P-C4' energy: -55.415 flat angles C4'-P-C4' energy: -56.771 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -63.923 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -877.818975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.818975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.956565 (E_RNA) where: Base-Base interactions energy: -579.819 where: short stacking energy: -244.507 Base-Backbone interact. energy: -3.631 local terms energy: -296.507090 where: bonds (distance) C4'-P energy: -60.928 bonds (distance) P-C4' energy: -62.283 flat angles C4'-P-C4' energy: -67.927 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -66.184 Dist. restrs. and SS energy: 2.138 (S_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: 60 Temperature: 1.300000 Total energy: -809.458987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.458987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.200646 (E_RNA) where: Base-Base interactions energy: -526.845 where: short stacking energy: -233.903 Base-Backbone interact. energy: -0.972 local terms energy: -283.384038 where: bonds (distance) C4'-P energy: -57.455 bonds (distance) P-C4' energy: -59.956 flat angles C4'-P-C4' energy: -65.303 flat angles P-C4'-P energy: -43.272 tors. eta vs tors. theta energy: -57.398 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -745.165975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.165975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.394445 (E_RNA) where: Base-Base interactions energy: -511.469 where: short stacking energy: -211.009 Base-Backbone interact. energy: 1.147 local terms energy: -236.073022 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -53.089 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1193.160696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.160696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.900152 (E_RNA) where: Base-Base interactions energy: -821.957 where: short stacking energy: -347.263 Base-Backbone interact. energy: -0.842 local terms energy: -373.101741 where: bonds (distance) C4'-P energy: -73.886 bonds (distance) P-C4' energy: -72.112 flat angles C4'-P-C4' energy: -81.364 flat angles P-C4'-P energy: -52.070 tors. eta vs tors. theta energy: -93.669 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1156.397418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.397418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.672954 (E_RNA) where: Base-Base interactions energy: -825.994 where: short stacking energy: -330.449 Base-Backbone interact. energy: 1.546 local terms energy: -332.224769 where: bonds (distance) C4'-P energy: -68.595 bonds (distance) P-C4' energy: -54.405 flat angles C4'-P-C4' energy: -74.970 flat angles P-C4'-P energy: -46.677 tors. eta vs tors. theta energy: -87.577 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1093.804798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.804798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.746680 (E_RNA) where: Base-Base interactions energy: -736.764 where: short stacking energy: -303.167 Base-Backbone interact. energy: -1.151 local terms energy: -356.831812 where: bonds (distance) C4'-P energy: -69.004 bonds (distance) P-C4' energy: -75.425 flat angles C4'-P-C4' energy: -67.400 flat angles P-C4'-P energy: -55.406 tors. eta vs tors. theta energy: -89.598 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -961.845209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.845209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.483322 (E_RNA) where: Base-Base interactions energy: -655.195 where: short stacking energy: -267.412 Base-Backbone interact. energy: -1.676 local terms energy: -306.612516 where: bonds (distance) C4'-P energy: -54.769 bonds (distance) P-C4' energy: -64.634 flat angles C4'-P-C4' energy: -57.668 flat angles P-C4'-P energy: -53.498 tors. eta vs tors. theta energy: -76.043 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -919.482672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.482672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.252140 (E_RNA) where: Base-Base interactions energy: -611.047 where: short stacking energy: -255.480 Base-Backbone interact. energy: 0.155 local terms energy: -311.360011 where: bonds (distance) C4'-P energy: -66.073 bonds (distance) P-C4' energy: -72.017 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -72.645 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -898.511100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.511100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.879554 (E_RNA) where: Base-Base interactions energy: -603.414 where: short stacking energy: -249.155 Base-Backbone interact. energy: -2.094 local terms energy: -295.371825 where: bonds (distance) C4'-P energy: -62.931 bonds (distance) P-C4' energy: -57.711 flat angles C4'-P-C4' energy: -72.490 flat angles P-C4'-P energy: -41.834 tors. eta vs tors. theta energy: -60.406 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -879.598178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.598178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.290090 (E_RNA) where: Base-Base interactions energy: -583.410 where: short stacking energy: -247.148 Base-Backbone interact. energy: -1.498 local terms energy: -295.382829 where: bonds (distance) C4'-P energy: -56.469 bonds (distance) P-C4' energy: -63.961 flat angles C4'-P-C4' energy: -70.855 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -63.779 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -844.360026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.360026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.345500 (E_RNA) where: Base-Base interactions energy: -587.266 where: short stacking energy: -254.037 Base-Backbone interact. energy: -1.135 local terms energy: -257.944678 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -63.120 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -65.155 Dist. restrs. and SS energy: 1.985 (S_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: 61 Temperature: 1.300000 Total energy: -750.906812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.906812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.947364 (E_RNA) where: Base-Base interactions energy: -511.007 where: short stacking energy: -208.045 Base-Backbone interact. energy: 1.175 local terms energy: -244.114783 where: bonds (distance) C4'-P energy: -61.260 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -64.827 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -759.089069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.089069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.059892 (E_RNA) where: Base-Base interactions energy: -507.665 where: short stacking energy: -198.104 Base-Backbone interact. energy: -1.985 local terms energy: -254.410193 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -67.371 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -41.494 tors. eta vs tors. theta energy: -54.929 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1181.976010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.976010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.028426 (E_RNA) where: Base-Base interactions energy: -830.681 where: short stacking energy: -350.147 Base-Backbone interact. energy: -4.089 local terms energy: -348.258247 where: bonds (distance) C4'-P energy: -63.657 bonds (distance) P-C4' energy: -55.290 flat angles C4'-P-C4' energy: -78.981 flat angles P-C4'-P energy: -53.274 tors. eta vs tors. theta energy: -97.057 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1158.207499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.207499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.148606 (E_RNA) where: Base-Base interactions energy: -812.075 where: short stacking energy: -329.944 Base-Backbone interact. energy: -1.876 local terms energy: -345.198094 where: bonds (distance) C4'-P energy: -62.510 bonds (distance) P-C4' energy: -72.892 flat angles C4'-P-C4' energy: -75.381 flat angles P-C4'-P energy: -47.702 tors. eta vs tors. theta energy: -86.713 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1085.586807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.586807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.805729 (E_RNA) where: Base-Base interactions energy: -733.773 where: short stacking energy: -327.127 Base-Backbone interact. energy: 0.439 local terms energy: -353.471594 where: bonds (distance) C4'-P energy: -64.332 bonds (distance) P-C4' energy: -77.441 flat angles C4'-P-C4' energy: -76.196 flat angles P-C4'-P energy: -42.504 tors. eta vs tors. theta energy: -92.998 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1009.876852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.876852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.032809 (E_RNA) where: Base-Base interactions energy: -696.883 where: short stacking energy: -312.075 Base-Backbone interact. energy: -1.078 local terms energy: -313.071820 where: bonds (distance) C4'-P energy: -58.211 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -69.033 flat angles P-C4'-P energy: -44.089 tors. eta vs tors. theta energy: -86.202 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -935.336196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.336196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.531365 (E_RNA) where: Base-Base interactions energy: -629.684 where: short stacking energy: -279.431 Base-Backbone interact. energy: -0.370 local terms energy: -308.477620 where: bonds (distance) C4'-P energy: -57.140 bonds (distance) P-C4' energy: -60.863 flat angles C4'-P-C4' energy: -69.922 flat angles P-C4'-P energy: -41.822 tors. eta vs tors. theta energy: -78.731 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -930.548031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.548031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.929197 (E_RNA) where: Base-Base interactions energy: -641.266 where: short stacking energy: -267.471 Base-Backbone interact. energy: 2.715 local terms energy: -294.378574 where: bonds (distance) C4'-P energy: -66.067 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -63.195 flat angles P-C4'-P energy: -48.218 tors. eta vs tors. theta energy: -66.036 Dist. restrs. and SS energy: 2.381 (S_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: 62 Temperature: 1.200000 Total energy: -915.103072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.103072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.428377 (E_RNA) where: Base-Base interactions energy: -599.849 where: short stacking energy: -259.853 Base-Backbone interact. energy: -0.575 local terms energy: -316.005120 where: bonds (distance) C4'-P energy: -62.265 bonds (distance) P-C4' energy: -70.155 flat angles C4'-P-C4' energy: -65.688 flat angles P-C4'-P energy: -42.805 tors. eta vs tors. theta energy: -75.093 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -789.751757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.751757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.934388 (E_RNA) where: Base-Base interactions energy: -520.472 where: short stacking energy: -226.418 Base-Backbone interact. energy: -2.300 local terms energy: -269.161956 where: bonds (distance) C4'-P energy: -51.889 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -68.353 flat angles P-C4'-P energy: -45.410 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 2.183 (S_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: -763.944960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.944960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.029405 (E_RNA) where: Base-Base interactions energy: -508.835 where: short stacking energy: -221.728 Base-Backbone interact. energy: -2.041 local terms energy: -255.153628 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -58.793 flat angles P-C4'-P energy: -43.324 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 2.084 (S_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: 62 Temperature: 1.350000 Total energy: -752.715738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.715738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.231835 (E_RNA) where: Base-Base interactions energy: -534.774 where: short stacking energy: -220.950 Base-Backbone interact. energy: 1.446 local terms energy: -222.904099 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1171.039923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.039923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.966363 (E_RNA) where: Base-Base interactions energy: -793.750 where: short stacking energy: -344.427 Base-Backbone interact. energy: -0.981 local terms energy: -377.235575 where: bonds (distance) C4'-P energy: -69.381 bonds (distance) P-C4' energy: -70.263 flat angles C4'-P-C4' energy: -83.237 flat angles P-C4'-P energy: -56.621 tors. eta vs tors. theta energy: -97.734 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1158.704122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.704122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.092400 (E_RNA) where: Base-Base interactions energy: -830.360 where: short stacking energy: -350.580 Base-Backbone interact. energy: 0.502 local terms energy: -331.234059 where: bonds (distance) C4'-P energy: -57.176 bonds (distance) P-C4' energy: -69.744 flat angles C4'-P-C4' energy: -78.122 flat angles P-C4'-P energy: -41.867 tors. eta vs tors. theta energy: -84.326 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1070.922866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.922866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.521306 (E_RNA) where: Base-Base interactions energy: -722.454 where: short stacking energy: -315.103 Base-Backbone interact. energy: 0.949 local terms energy: -350.016355 where: bonds (distance) C4'-P energy: -66.279 bonds (distance) P-C4' energy: -62.535 flat angles C4'-P-C4' energy: -72.759 flat angles P-C4'-P energy: -58.421 tors. eta vs tors. theta energy: -90.022 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1002.338824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.338824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.239132 (E_RNA) where: Base-Base interactions energy: -678.249 where: short stacking energy: -289.351 Base-Backbone interact. energy: -1.577 local terms energy: -330.413695 where: bonds (distance) C4'-P energy: -61.891 bonds (distance) P-C4' energy: -67.137 flat angles C4'-P-C4' energy: -74.489 flat angles P-C4'-P energy: -47.484 tors. eta vs tors. theta energy: -79.413 Dist. restrs. and SS energy: 7.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -962.309572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.309572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.608552 (E_RNA) where: Base-Base interactions energy: -653.185 where: short stacking energy: -290.889 Base-Backbone interact. energy: 2.589 local terms energy: -313.013329 where: bonds (distance) C4'-P energy: -51.500 bonds (distance) P-C4' energy: -66.629 flat angles C4'-P-C4' energy: -67.702 flat angles P-C4'-P energy: -46.325 tors. eta vs tors. theta energy: -80.857 Dist. restrs. and SS energy: 1.299 (S_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: 63 Temperature: 1.150000 Total energy: -920.315332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.315332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.477574 (E_RNA) where: Base-Base interactions energy: -621.192 where: short stacking energy: -270.788 Base-Backbone interact. energy: -1.308 local terms energy: -298.977824 where: bonds (distance) C4'-P energy: -61.988 bonds (distance) P-C4' energy: -72.309 flat angles C4'-P-C4' energy: -69.114 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -58.983 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -888.119172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.119172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.230683 (E_RNA) where: Base-Base interactions energy: -611.370 where: short stacking energy: -284.375 Base-Backbone interact. energy: 1.395 local terms energy: -280.255394 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -62.110 flat angles C4'-P-C4' energy: -70.275 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -69.411 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -776.604310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.604310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.624033 (E_RNA) where: Base-Base interactions energy: -505.945 where: short stacking energy: -212.671 Base-Backbone interact. energy: -1.292 local terms energy: -270.386691 where: bonds (distance) C4'-P energy: -53.875 bonds (distance) P-C4' energy: -66.825 flat angles C4'-P-C4' energy: -59.839 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -55.850 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -770.904753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.904753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.155105 (E_RNA) where: Base-Base interactions energy: -530.041 where: short stacking energy: -227.437 Base-Backbone interact. energy: 0.714 local terms energy: -245.828391 where: bonds (distance) C4'-P energy: -57.817 bonds (distance) P-C4' energy: -56.287 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: 4.250 (S_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: 63 Temperature: 1.350000 Total energy: -726.338200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.338200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.891632 (E_RNA) where: Base-Base interactions energy: -484.181 where: short stacking energy: -193.185 Base-Backbone interact. energy: -2.500 local terms energy: -245.211053 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -55.694 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1191.040050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.040050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.866744 (E_RNA) where: Base-Base interactions energy: -813.122 where: short stacking energy: -345.476 Base-Backbone interact. energy: -0.410 local terms energy: -378.334711 where: bonds (distance) C4'-P energy: -71.795 bonds (distance) P-C4' energy: -73.907 flat angles C4'-P-C4' energy: -77.779 flat angles P-C4'-P energy: -55.346 tors. eta vs tors. theta energy: -99.508 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1149.473133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.473133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.347813 (E_RNA) where: Base-Base interactions energy: -808.672 where: short stacking energy: -340.013 Base-Backbone interact. energy: -2.664 local terms energy: -344.011783 where: bonds (distance) C4'-P energy: -70.404 bonds (distance) P-C4' energy: -70.306 flat angles C4'-P-C4' energy: -73.143 flat angles P-C4'-P energy: -41.593 tors. eta vs tors. theta energy: -88.566 Dist. restrs. and SS energy: 5.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1087.570245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.570245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.877679 (E_RNA) where: Base-Base interactions energy: -757.728 where: short stacking energy: -314.582 Base-Backbone interact. energy: -2.741 local terms energy: -327.408808 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -75.825 flat angles C4'-P-C4' energy: -62.124 flat angles P-C4'-P energy: -51.209 tors. eta vs tors. theta energy: -89.367 Dist. restrs. and SS energy: 0.307 (S_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: 64 Temperature: 1.050000 Total energy: -986.026016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.026016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.030127 (E_RNA) where: Base-Base interactions energy: -673.380 where: short stacking energy: -275.370 Base-Backbone interact. energy: -0.512 local terms energy: -320.138656 where: bonds (distance) C4'-P energy: -60.472 bonds (distance) P-C4' energy: -68.087 flat angles C4'-P-C4' energy: -63.244 flat angles P-C4'-P energy: -52.187 tors. eta vs tors. theta energy: -76.149 Dist. restrs. and SS energy: 8.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -953.307512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.307512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.889023 (E_RNA) where: Base-Base interactions energy: -650.550 where: short stacking energy: -286.856 Base-Backbone interact. energy: 0.127 local terms energy: -304.465583 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -61.512 flat angles C4'-P-C4' energy: -60.500 flat angles P-C4'-P energy: -47.721 tors. eta vs tors. theta energy: -82.045 Dist. restrs. and SS energy: 1.582 (S_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: 64 Temperature: 1.150000 Total energy: -915.354650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.354650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.802032 (E_RNA) where: Base-Base interactions energy: -611.313 where: short stacking energy: -256.809 Base-Backbone interact. energy: -2.707 local terms energy: -302.782371 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -54.530 flat angles C4'-P-C4' energy: -70.889 flat angles P-C4'-P energy: -56.514 tors. eta vs tors. theta energy: -66.121 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -828.838461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.838461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.315726 (E_RNA) where: Base-Base interactions energy: -546.095 where: short stacking energy: -246.436 Base-Backbone interact. energy: -1.031 local terms energy: -283.189964 where: bonds (distance) C4'-P energy: -50.956 bonds (distance) P-C4' energy: -57.166 flat angles C4'-P-C4' energy: -69.879 flat angles P-C4'-P energy: -46.030 tors. eta vs tors. theta energy: -59.159 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -811.729767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.729767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.870702 (E_RNA) where: Base-Base interactions energy: -553.683 where: short stacking energy: -208.851 Base-Backbone interact. energy: -0.715 local terms energy: -259.472127 where: bonds (distance) C4'-P energy: -55.770 bonds (distance) P-C4' energy: -66.386 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -756.678309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.678309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.545878 (E_RNA) where: Base-Base interactions energy: -495.954 where: short stacking energy: -190.605 Base-Backbone interact. energy: -2.539 local terms energy: -259.052850 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -56.794 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -41.689 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.868 (S_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: 64 Temperature: 1.350000 Total energy: -720.832916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.832916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.566290 (E_RNA) where: Base-Base interactions energy: -487.555 where: short stacking energy: -195.763 Base-Backbone interact. energy: -1.065 local terms energy: -233.946277 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -64.853 flat angles C4'-P-C4' energy: -55.931 flat angles P-C4'-P energy: -43.560 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1176.417201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.417201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.407181 (E_RNA) where: Base-Base interactions energy: -800.309 where: short stacking energy: -339.098 Base-Backbone interact. energy: -2.019 local terms energy: -375.079159 where: bonds (distance) C4'-P energy: -75.079 bonds (distance) P-C4' energy: -67.129 flat angles C4'-P-C4' energy: -76.762 flat angles P-C4'-P energy: -56.440 tors. eta vs tors. theta energy: -99.669 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1141.054573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.054573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.608233 (E_RNA) where: Base-Base interactions energy: -778.496 where: short stacking energy: -309.070 Base-Backbone interact. energy: -0.205 local terms energy: -367.907425 where: bonds (distance) C4'-P energy: -69.097 bonds (distance) P-C4' energy: -71.296 flat angles C4'-P-C4' energy: -79.948 flat angles P-C4'-P energy: -54.693 tors. eta vs tors. theta energy: -92.873 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1112.467300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.467300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.732902 (E_RNA) where: Base-Base interactions energy: -766.035 where: short stacking energy: -322.091 Base-Backbone interact. energy: -0.969 local terms energy: -345.729297 where: bonds (distance) C4'-P energy: -59.554 bonds (distance) P-C4' energy: -61.882 flat angles C4'-P-C4' energy: -78.784 flat angles P-C4'-P energy: -45.574 tors. eta vs tors. theta energy: -99.935 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -993.398436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.398436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.206038 (E_RNA) where: Base-Base interactions energy: -657.497 where: short stacking energy: -307.483 Base-Backbone interact. energy: -0.123 local terms energy: -336.585624 where: bonds (distance) C4'-P energy: -63.155 bonds (distance) P-C4' energy: -65.992 flat angles C4'-P-C4' energy: -73.935 flat angles P-C4'-P energy: -43.227 tors. eta vs tors. theta energy: -90.277 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -942.672295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.672295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.809932 (E_RNA) where: Base-Base interactions energy: -633.942 where: short stacking energy: -282.648 Base-Backbone interact. energy: 0.186 local terms energy: -316.053900 where: bonds (distance) C4'-P energy: -66.171 bonds (distance) P-C4' energy: -57.468 flat angles C4'-P-C4' energy: -66.322 flat angles P-C4'-P energy: -45.208 tors. eta vs tors. theta energy: -80.885 Dist. restrs. and SS energy: 7.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -922.626179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.626179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.547907 (E_RNA) where: Base-Base interactions energy: -627.387 where: short stacking energy: -282.194 Base-Backbone interact. energy: 1.622 local terms energy: -301.783093 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -59.286 flat angles C4'-P-C4' energy: -63.065 flat angles P-C4'-P energy: -51.485 tors. eta vs tors. theta energy: -77.039 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -841.035219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.035219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.575056 (E_RNA) where: Base-Base interactions energy: -561.590 where: short stacking energy: -220.611 Base-Backbone interact. energy: -2.241 local terms energy: -277.744457 where: bonds (distance) C4'-P energy: -59.919 bonds (distance) P-C4' energy: -56.827 flat angles C4'-P-C4' energy: -57.648 flat angles P-C4'-P energy: -50.178 tors. eta vs tors. theta energy: -53.172 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -813.863966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.863966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.346557 (E_RNA) where: Base-Base interactions energy: -556.142 where: short stacking energy: -242.940 Base-Backbone interact. energy: 0.283 local terms energy: -258.487364 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -57.928 flat angles C4'-P-C4' energy: -66.758 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -58.136 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -782.684194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.684194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.226732 (E_RNA) where: Base-Base interactions energy: -534.803 where: short stacking energy: -209.589 Base-Backbone interact. energy: -1.274 local terms energy: -249.150099 where: bonds (distance) C4'-P energy: -55.107 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -60.005 flat angles P-C4'-P energy: -41.371 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 2.543 (S_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: 65 Temperature: 1.350000 Total energy: -744.117175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.117175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.023787 (E_RNA) where: Base-Base interactions energy: -488.533 where: short stacking energy: -200.727 Base-Backbone interact. energy: -2.858 local terms energy: -254.632565 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -55.696 flat angles C4'-P-C4' energy: -66.049 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1191.866385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.866385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.672912 (E_RNA) where: Base-Base interactions energy: -816.303 where: short stacking energy: -347.461 Base-Backbone interact. energy: 0.168 local terms energy: -376.537831 where: bonds (distance) C4'-P energy: -70.753 bonds (distance) P-C4' energy: -76.255 flat angles C4'-P-C4' energy: -80.797 flat angles P-C4'-P energy: -50.005 tors. eta vs tors. theta energy: -98.728 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1104.808882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.808882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.725570 (E_RNA) where: Base-Base interactions energy: -770.193 where: short stacking energy: -315.487 Base-Backbone interact. energy: 0.226 local terms energy: -335.759378 where: bonds (distance) C4'-P energy: -66.964 bonds (distance) P-C4' energy: -58.396 flat angles C4'-P-C4' energy: -73.242 flat angles P-C4'-P energy: -51.766 tors. eta vs tors. theta energy: -85.390 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1103.097175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.097175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.281430 (E_RNA) where: Base-Base interactions energy: -768.073 where: short stacking energy: -306.043 Base-Backbone interact. energy: 1.269 local terms energy: -337.477258 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -56.213 flat angles C4'-P-C4' energy: -83.076 flat angles P-C4'-P energy: -52.274 tors. eta vs tors. theta energy: -94.602 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -975.432504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.432504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.440835 (E_RNA) where: Base-Base interactions energy: -654.088 where: short stacking energy: -267.365 Base-Backbone interact. energy: -2.372 local terms energy: -320.980597 where: bonds (distance) C4'-P energy: -58.315 bonds (distance) P-C4' energy: -65.045 flat angles C4'-P-C4' energy: -70.890 flat angles P-C4'-P energy: -51.949 tors. eta vs tors. theta energy: -74.781 Dist. restrs. and SS energy: 2.008 (S_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: 66 Temperature: 1.100000 Total energy: -980.325318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.325318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.805553 (E_RNA) where: Base-Base interactions energy: -640.374 where: short stacking energy: -279.452 Base-Backbone interact. energy: -1.485 local terms energy: -338.946199 where: bonds (distance) C4'-P energy: -64.994 bonds (distance) P-C4' energy: -67.948 flat angles C4'-P-C4' energy: -73.034 flat angles P-C4'-P energy: -47.203 tors. eta vs tors. theta energy: -85.768 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -952.131609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.131609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.012881 (E_RNA) where: Base-Base interactions energy: -657.892 where: short stacking energy: -285.173 Base-Backbone interact. energy: 9.056 local terms energy: -305.177124 where: bonds (distance) C4'-P energy: -61.509 bonds (distance) P-C4' energy: -65.137 flat angles C4'-P-C4' energy: -66.985 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -74.105 Dist. restrs. and SS energy: 1.881 (S_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: 66 Temperature: 1.200000 Total energy: -818.440935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.440935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.886705 (E_RNA) where: Base-Base interactions energy: -561.787 where: short stacking energy: -228.073 Base-Backbone interact. energy: -1.040 local terms energy: -258.060032 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -54.560 flat angles C4'-P-C4' energy: -60.576 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -59.394 Dist. restrs. and SS energy: 2.446 (S_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: 66 Temperature: 1.250000 Total energy: -812.133135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.133135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.568904 (E_RNA) where: Base-Base interactions energy: -532.035 where: short stacking energy: -217.508 Base-Backbone interact. energy: 1.836 local terms energy: -282.369528 where: bonds (distance) C4'-P energy: -55.735 bonds (distance) P-C4' energy: -67.296 flat angles C4'-P-C4' energy: -63.963 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -58.679 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -784.946102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.946102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.166601 (E_RNA) where: Base-Base interactions energy: -539.934 where: short stacking energy: -240.729 Base-Backbone interact. energy: 0.090 local terms energy: -251.322877 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -61.973 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 6.220 (S_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: 66 Temperature: 1.350000 Total energy: -727.853606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.853606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.879930 (E_RNA) where: Base-Base interactions energy: -489.898 where: short stacking energy: -184.186 Base-Backbone interact. energy: 1.545 local terms energy: -242.526967 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -59.806 flat angles C4'-P-C4' energy: -54.991 flat angles P-C4'-P energy: -50.543 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1195.209471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.209471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.465444 (E_RNA) where: Base-Base interactions energy: -821.355 where: short stacking energy: -361.646 Base-Backbone interact. energy: -0.804 local terms energy: -374.305779 where: bonds (distance) C4'-P energy: -69.102 bonds (distance) P-C4' energy: -66.433 flat angles C4'-P-C4' energy: -81.201 flat angles P-C4'-P energy: -52.344 tors. eta vs tors. theta energy: -105.226 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1154.676517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.676517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.381380 (E_RNA) where: Base-Base interactions energy: -817.295 where: short stacking energy: -347.497 Base-Backbone interact. energy: -0.612 local terms energy: -337.474322 where: bonds (distance) C4'-P energy: -58.991 bonds (distance) P-C4' energy: -66.162 flat angles C4'-P-C4' energy: -71.762 flat angles P-C4'-P energy: -41.924 tors. eta vs tors. theta energy: -98.635 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1081.584024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.584024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.010657 (E_RNA) where: Base-Base interactions energy: -736.459 where: short stacking energy: -298.908 Base-Backbone interact. energy: -2.100 local terms energy: -343.451748 where: bonds (distance) C4'-P energy: -74.350 bonds (distance) P-C4' energy: -60.593 flat angles C4'-P-C4' energy: -75.482 flat angles P-C4'-P energy: -52.265 tors. eta vs tors. theta energy: -80.762 Dist. restrs. and SS energy: 0.427 (S_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: -981.121993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.121993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.396446 (E_RNA) where: Base-Base interactions energy: -667.510 where: short stacking energy: -303.484 Base-Backbone interact. energy: -0.382 local terms energy: -316.504239 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -63.994 flat angles C4'-P-C4' energy: -70.438 flat angles P-C4'-P energy: -49.771 tors. eta vs tors. theta energy: -82.500 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -938.428069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.428069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.777191 (E_RNA) where: Base-Base interactions energy: -629.930 where: short stacking energy: -270.815 Base-Backbone interact. energy: -1.958 local terms energy: -312.889727 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -73.275 flat angles C4'-P-C4' energy: -60.516 flat angles P-C4'-P energy: -47.789 tors. eta vs tors. theta energy: -79.352 Dist. restrs. and SS energy: 6.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -932.619207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.619207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.416701 (E_RNA) where: Base-Base interactions energy: -631.069 where: short stacking energy: -262.394 Base-Backbone interact. energy: 2.994 local terms energy: -305.341613 where: bonds (distance) C4'-P energy: -67.607 bonds (distance) P-C4' energy: -54.516 flat angles C4'-P-C4' energy: -68.832 flat angles P-C4'-P energy: -43.224 tors. eta vs tors. theta energy: -71.163 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -845.922676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.922676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.324055 (E_RNA) where: Base-Base interactions energy: -594.156 where: short stacking energy: -240.601 Base-Backbone interact. energy: 2.655 local terms energy: -260.822724 where: bonds (distance) C4'-P energy: -55.123 bonds (distance) P-C4' energy: -56.065 flat angles C4'-P-C4' energy: -55.419 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -58.856 Dist. restrs. and SS energy: 6.401 (S_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: 67 Temperature: 1.250000 Total energy: -795.503568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.503568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.541532 (E_RNA) where: Base-Base interactions energy: -519.736 where: short stacking energy: -218.558 Base-Backbone interact. energy: -1.215 local terms energy: -275.591150 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -59.854 flat angles C4'-P-C4' energy: -52.297 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -67.143 Dist. restrs. and SS energy: 1.038 (S_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: 67 Temperature: 1.300000 Total energy: -772.847014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.847014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.614115 (E_RNA) where: Base-Base interactions energy: -535.502 where: short stacking energy: -221.930 Base-Backbone interact. energy: -1.955 local terms energy: -241.156319 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -62.865 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -53.623 Dist. restrs. and SS energy: 5.767 (S_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: 67 Temperature: 1.350000 Total energy: -690.382065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.382065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.354928 (E_RNA) where: Base-Base interactions energy: -457.012 where: short stacking energy: -172.996 Base-Backbone interact. energy: -1.184 local terms energy: -233.158529 where: bonds (distance) C4'-P energy: -63.363 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -42.719 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1182.554578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.554578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.060890 (E_RNA) where: Base-Base interactions energy: -806.745 where: short stacking energy: -336.970 Base-Backbone interact. energy: -0.993 local terms energy: -375.323018 where: bonds (distance) C4'-P energy: -68.328 bonds (distance) P-C4' energy: -74.329 flat angles C4'-P-C4' energy: -81.950 flat angles P-C4'-P energy: -52.790 tors. eta vs tors. theta energy: -97.925 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1149.042429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.042429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.075555 (E_RNA) where: Base-Base interactions energy: -800.147 where: short stacking energy: -326.916 Base-Backbone interact. energy: 0.340 local terms energy: -351.268367 where: bonds (distance) C4'-P energy: -68.707 bonds (distance) P-C4' energy: -72.324 flat angles C4'-P-C4' energy: -69.550 flat angles P-C4'-P energy: -45.071 tors. eta vs tors. theta energy: -95.616 Dist. restrs. and SS energy: 2.033 (S_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: 68 Temperature: 1.000000 Total energy: -1104.693412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.693412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.874466 (E_RNA) where: Base-Base interactions energy: -778.839 where: short stacking energy: -306.763 Base-Backbone interact. energy: -1.698 local terms energy: -324.338233 where: bonds (distance) C4'-P energy: -53.587 bonds (distance) P-C4' energy: -68.891 flat angles C4'-P-C4' energy: -65.772 flat angles P-C4'-P energy: -48.948 tors. eta vs tors. theta energy: -87.140 Dist. restrs. and SS energy: 0.181 (S_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: -990.253115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.253115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.469299 (E_RNA) where: Base-Base interactions energy: -664.171 where: short stacking energy: -278.497 Base-Backbone interact. energy: 1.148 local terms energy: -328.447138 where: bonds (distance) C4'-P energy: -68.162 bonds (distance) P-C4' energy: -62.952 flat angles C4'-P-C4' energy: -64.240 flat angles P-C4'-P energy: -54.791 tors. eta vs tors. theta energy: -78.302 Dist. restrs. and SS energy: 1.216 (S_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: -937.012819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.012819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.571722 (E_RNA) where: Base-Base interactions energy: -622.397 where: short stacking energy: -268.489 Base-Backbone interact. energy: -0.163 local terms energy: -317.012647 where: bonds (distance) C4'-P energy: -66.055 bonds (distance) P-C4' energy: -59.910 flat angles C4'-P-C4' energy: -68.266 flat angles P-C4'-P energy: -50.315 tors. eta vs tors. theta energy: -72.467 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -933.610521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.610521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.617788 (E_RNA) where: Base-Base interactions energy: -611.363 where: short stacking energy: -282.707 Base-Backbone interact. energy: 0.466 local terms energy: -323.721389 where: bonds (distance) C4'-P energy: -66.126 bonds (distance) P-C4' energy: -57.213 flat angles C4'-P-C4' energy: -71.226 flat angles P-C4'-P energy: -46.792 tors. eta vs tors. theta energy: -82.364 Dist. restrs. and SS energy: 1.007 (S_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: 68 Temperature: 1.200000 Total energy: -802.510668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.510668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.711253 (E_RNA) where: Base-Base interactions energy: -528.243 where: short stacking energy: -231.711 Base-Backbone interact. energy: -0.482 local terms energy: -274.985662 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -65.679 flat angles C4'-P-C4' energy: -65.850 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -799.802981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.802981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.934158 (E_RNA) where: Base-Base interactions energy: -547.647 where: short stacking energy: -235.389 Base-Backbone interact. energy: 0.069 local terms energy: -257.356018 where: bonds (distance) C4'-P energy: -59.612 bonds (distance) P-C4' energy: -51.952 flat angles C4'-P-C4' energy: -56.750 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -54.029 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -753.832914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.832914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.894734 (E_RNA) where: Base-Base interactions energy: -494.680 where: short stacking energy: -225.686 Base-Backbone interact. energy: -3.422 local terms energy: -259.793308 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -62.265 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -61.801 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -677.729442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.729442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.792486 (E_RNA) where: Base-Base interactions energy: -449.588 where: short stacking energy: -181.218 Base-Backbone interact. energy: 2.718 local terms energy: -233.922236 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -54.932 flat angles P-C4'-P energy: -47.404 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1187.598644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.598644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.644736 (E_RNA) where: Base-Base interactions energy: -812.371 where: short stacking energy: -329.230 Base-Backbone interact. energy: -2.066 local terms energy: -374.207701 where: bonds (distance) C4'-P energy: -66.816 bonds (distance) P-C4' energy: -73.731 flat angles C4'-P-C4' energy: -75.940 flat angles P-C4'-P energy: -53.746 tors. eta vs tors. theta energy: -103.975 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1168.033779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.033779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.898899 (E_RNA) where: Base-Base interactions energy: -810.735 where: short stacking energy: -347.933 Base-Backbone interact. energy: -0.923 local terms energy: -357.240987 where: bonds (distance) C4'-P energy: -68.977 bonds (distance) P-C4' energy: -59.211 flat angles C4'-P-C4' energy: -79.928 flat angles P-C4'-P energy: -49.874 tors. eta vs tors. theta energy: -99.252 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1099.039059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.039059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.578558 (E_RNA) where: Base-Base interactions energy: -769.491 where: short stacking energy: -310.731 Base-Backbone interact. energy: -0.355 local terms energy: -330.732985 where: bonds (distance) C4'-P energy: -57.925 bonds (distance) P-C4' energy: -68.664 flat angles C4'-P-C4' energy: -72.042 flat angles P-C4'-P energy: -44.660 tors. eta vs tors. theta energy: -87.442 Dist. restrs. and SS energy: 1.539 (S_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: -1013.949933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.949933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.299560 (E_RNA) where: Base-Base interactions energy: -680.511 where: short stacking energy: -298.631 Base-Backbone interact. energy: -1.534 local terms energy: -333.254439 where: bonds (distance) C4'-P energy: -61.711 bonds (distance) P-C4' energy: -70.850 flat angles C4'-P-C4' energy: -64.602 flat angles P-C4'-P energy: -42.523 tors. eta vs tors. theta energy: -93.569 Dist. restrs. and SS energy: 1.350 (S_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: -937.338340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.338340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.039370 (E_RNA) where: Base-Base interactions energy: -628.082 where: short stacking energy: -243.164 Base-Backbone interact. energy: -0.779 local terms energy: -311.178176 where: bonds (distance) C4'-P energy: -67.199 bonds (distance) P-C4' energy: -59.993 flat angles C4'-P-C4' energy: -63.604 flat angles P-C4'-P energy: -46.433 tors. eta vs tors. theta energy: -73.948 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -952.397148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.397148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.912086 (E_RNA) where: Base-Base interactions energy: -648.346 where: short stacking energy: -279.608 Base-Backbone interact. energy: -0.325 local terms energy: -305.240678 where: bonds (distance) C4'-P energy: -61.221 bonds (distance) P-C4' energy: -67.817 flat angles C4'-P-C4' energy: -66.823 flat angles P-C4'-P energy: -43.597 tors. eta vs tors. theta energy: -65.782 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -846.606043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.606043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.611672 (E_RNA) where: Base-Base interactions energy: -551.754 where: short stacking energy: -237.875 Base-Backbone interact. energy: -0.612 local terms energy: -295.245489 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -61.659 flat angles C4'-P-C4' energy: -68.323 flat angles P-C4'-P energy: -49.935 tors. eta vs tors. theta energy: -67.105 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -806.034396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.034396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.768287 (E_RNA) where: Base-Base interactions energy: -549.120 where: short stacking energy: -223.466 Base-Backbone interact. energy: -1.567 local terms energy: -261.081516 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -68.151 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -58.701 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -779.399680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.399680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.572697 (E_RNA) where: Base-Base interactions energy: -507.737 where: short stacking energy: -217.210 Base-Backbone interact. energy: 0.674 local terms energy: -273.509437 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -68.644 flat angles C4'-P-C4' energy: -67.001 flat angles P-C4'-P energy: -41.071 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -690.957680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.957680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.382494 (E_RNA) where: Base-Base interactions energy: -459.493 where: short stacking energy: -188.675 Base-Backbone interact. energy: -1.830 local terms energy: -235.059245 where: bonds (distance) C4'-P energy: -54.114 bonds (distance) P-C4' energy: -64.972 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 5.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1192.684825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.684825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.591034 (E_RNA) where: Base-Base interactions energy: -839.953 where: short stacking energy: -351.654 Base-Backbone interact. energy: -3.015 local terms energy: -350.623814 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -63.763 flat angles C4'-P-C4' energy: -72.163 flat angles P-C4'-P energy: -55.359 tors. eta vs tors. theta energy: -108.764 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1166.120981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.120981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.409744 (E_RNA) where: Base-Base interactions energy: -815.090 where: short stacking energy: -333.242 Base-Backbone interact. energy: -3.866 local terms energy: -348.453051 where: bonds (distance) C4'-P energy: -58.231 bonds (distance) P-C4' energy: -74.121 flat angles C4'-P-C4' energy: -71.607 flat angles P-C4'-P energy: -50.394 tors. eta vs tors. theta energy: -94.100 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1118.431713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.431713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.743305 (E_RNA) where: Base-Base interactions energy: -768.321 where: short stacking energy: -321.936 Base-Backbone interact. energy: -1.385 local terms energy: -349.037161 where: bonds (distance) C4'-P energy: -63.848 bonds (distance) P-C4' energy: -68.656 flat angles C4'-P-C4' energy: -68.963 flat angles P-C4'-P energy: -50.557 tors. eta vs tors. theta energy: -97.013 Dist. restrs. and SS energy: 0.312 (S_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: -1000.205052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.205052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.520871 (E_RNA) where: Base-Base interactions energy: -652.491 where: short stacking energy: -301.171 Base-Backbone interact. energy: -1.399 local terms energy: -347.631681 where: bonds (distance) C4'-P energy: -65.275 bonds (distance) P-C4' energy: -62.076 flat angles C4'-P-C4' energy: -69.972 flat angles P-C4'-P energy: -56.693 tors. eta vs tors. theta energy: -93.616 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -943.435092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.435092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.123618 (E_RNA) where: Base-Base interactions energy: -650.911 where: short stacking energy: -266.174 Base-Backbone interact. energy: -0.721 local terms energy: -294.491511 where: bonds (distance) C4'-P energy: -63.435 bonds (distance) P-C4' energy: -56.022 flat angles C4'-P-C4' energy: -65.191 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -73.527 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -900.377400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.377400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.594200 (E_RNA) where: Base-Base interactions energy: -600.393 where: short stacking energy: -251.859 Base-Backbone interact. energy: 0.476 local terms energy: -302.677442 where: bonds (distance) C4'-P energy: -59.384 bonds (distance) P-C4' energy: -60.131 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -78.070 Dist. restrs. and SS energy: 2.217 (S_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: 70 Temperature: 1.200000 Total energy: -845.204226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.204226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.998946 (E_RNA) where: Base-Base interactions energy: -573.998 where: short stacking energy: -259.983 Base-Backbone interact. energy: -0.751 local terms energy: -271.250539 where: bonds (distance) C4'-P energy: -54.877 bonds (distance) P-C4' energy: -51.752 flat angles C4'-P-C4' energy: -67.734 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -62.996 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -779.279950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.279950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.131014 (E_RNA) where: Base-Base interactions energy: -535.921 where: short stacking energy: -216.289 Base-Backbone interact. energy: -0.759 local terms energy: -248.451246 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -60.332 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -752.970120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.970120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.555753 (E_RNA) where: Base-Base interactions energy: -515.085 where: short stacking energy: -210.828 Base-Backbone interact. energy: 1.540 local terms energy: -245.010701 where: bonds (distance) C4'-P energy: -51.384 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -62.331 flat angles P-C4'-P energy: -39.770 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 5.586 (S_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: 70 Temperature: 1.350000 Total energy: -698.844347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.844347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.858063 (E_RNA) where: Base-Base interactions energy: -472.992 where: short stacking energy: -196.626 Base-Backbone interact. energy: -1.347 local terms energy: -226.519143 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1182.413956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.413956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.947010 (E_RNA) where: Base-Base interactions energy: -823.101 where: short stacking energy: -340.533 Base-Backbone interact. energy: -0.451 local terms energy: -359.395518 where: bonds (distance) C4'-P energy: -68.339 bonds (distance) P-C4' energy: -66.694 flat angles C4'-P-C4' energy: -73.615 flat angles P-C4'-P energy: -46.068 tors. eta vs tors. theta energy: -104.679 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1163.336425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.336425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.094321 (E_RNA) where: Base-Base interactions energy: -819.581 where: short stacking energy: -329.762 Base-Backbone interact. energy: -2.115 local terms energy: -343.397630 where: bonds (distance) C4'-P energy: -58.433 bonds (distance) P-C4' energy: -65.041 flat angles C4'-P-C4' energy: -72.191 flat angles P-C4'-P energy: -56.806 tors. eta vs tors. theta energy: -90.927 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1111.155356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.155356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.895141 (E_RNA) where: Base-Base interactions energy: -769.366 where: short stacking energy: -344.282 Base-Backbone interact. energy: 0.622 local terms energy: -343.151019 where: bonds (distance) C4'-P energy: -56.475 bonds (distance) P-C4' energy: -68.019 flat angles C4'-P-C4' energy: -73.978 flat angles P-C4'-P energy: -45.058 tors. eta vs tors. theta energy: -99.621 Dist. restrs. and SS energy: 0.740 (S_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: -1008.958435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.958435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.154764 (E_RNA) where: Base-Base interactions energy: -659.697 where: short stacking energy: -289.306 Base-Backbone interact. energy: 1.185 local terms energy: -353.643320 where: bonds (distance) C4'-P energy: -67.083 bonds (distance) P-C4' energy: -65.306 flat angles C4'-P-C4' energy: -73.787 flat angles P-C4'-P energy: -57.113 tors. eta vs tors. theta energy: -90.355 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -963.057442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.057442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.144084 (E_RNA) where: Base-Base interactions energy: -631.979 where: short stacking energy: -284.580 Base-Backbone interact. energy: -1.139 local terms energy: -331.025885 where: bonds (distance) C4'-P energy: -66.660 bonds (distance) P-C4' energy: -62.321 flat angles C4'-P-C4' energy: -67.619 flat angles P-C4'-P energy: -55.983 tors. eta vs tors. theta energy: -78.443 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -910.809595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.809595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.390360 (E_RNA) where: Base-Base interactions energy: -604.385 where: short stacking energy: -287.672 Base-Backbone interact. energy: -1.826 local terms energy: -309.179431 where: bonds (distance) C4'-P energy: -56.114 bonds (distance) P-C4' energy: -61.266 flat angles C4'-P-C4' energy: -73.601 flat angles P-C4'-P energy: -44.378 tors. eta vs tors. theta energy: -73.820 Dist. restrs. and SS energy: 4.581 (S_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: 71 Temperature: 1.200000 Total energy: -813.903448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.903448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.739621 (E_RNA) where: Base-Base interactions energy: -551.072 where: short stacking energy: -227.910 Base-Backbone interact. energy: -0.909 local terms energy: -262.758320 where: bonds (distance) C4'-P energy: -51.343 bonds (distance) P-C4' energy: -58.039 flat angles C4'-P-C4' energy: -59.615 flat angles P-C4'-P energy: -43.932 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -798.405589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.405589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.376385 (E_RNA) where: Base-Base interactions energy: -540.012 where: short stacking energy: -224.541 Base-Backbone interact. energy: 2.076 local terms energy: -267.440857 where: bonds (distance) C4'-P energy: -58.411 bonds (distance) P-C4' energy: -59.965 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -45.191 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 6.971 (S_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: 71 Temperature: 1.300000 Total energy: -723.538338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.538338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.524648 (E_RNA) where: Base-Base interactions energy: -489.176 where: short stacking energy: -203.804 Base-Backbone interact. energy: 5.141 local terms energy: -241.489592 where: bonds (distance) C4'-P energy: -57.110 bonds (distance) P-C4' energy: -65.244 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 1.986 (S_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: 71 Temperature: 1.350000 Total energy: -719.922711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.922711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.096119 (E_RNA) where: Base-Base interactions energy: -511.554 where: short stacking energy: -200.494 Base-Backbone interact. energy: -0.518 local terms energy: -216.024430 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -57.173 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: 8.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1188.203534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.203534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.290132 (E_RNA) where: Base-Base interactions energy: -836.370 where: short stacking energy: -342.148 Base-Backbone interact. energy: -1.034 local terms energy: -351.886871 where: bonds (distance) C4'-P energy: -69.888 bonds (distance) P-C4' energy: -74.760 flat angles C4'-P-C4' energy: -69.625 flat angles P-C4'-P energy: -46.779 tors. eta vs tors. theta energy: -90.836 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. 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: -1146.720087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.720087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.126324 (E_RNA) where: Base-Base interactions energy: -777.691 where: short stacking energy: -326.024 Base-Backbone interact. energy: -0.035 local terms energy: -370.400148 where: bonds (distance) C4'-P energy: -63.010 bonds (distance) P-C4' energy: -72.583 flat angles C4'-P-C4' energy: -76.416 flat angles P-C4'-P energy: -59.104 tors. eta vs tors. theta energy: -99.287 Dist. restrs. and SS energy: 1.406 (S_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: 72 Temperature: 1.000000 Total energy: -1094.143996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.143996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.664007 (E_RNA) where: Base-Base interactions energy: -757.468 where: short stacking energy: -325.728 Base-Backbone interact. energy: 1.245 local terms energy: -338.441429 where: bonds (distance) C4'-P energy: -68.852 bonds (distance) P-C4' energy: -53.197 flat angles C4'-P-C4' energy: -71.759 flat angles P-C4'-P energy: -53.704 tors. eta vs tors. theta energy: -90.930 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1012.952933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.952933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.289940 (E_RNA) where: Base-Base interactions energy: -689.848 where: short stacking energy: -292.844 Base-Backbone interact. energy: -0.206 local terms energy: -326.236149 where: bonds (distance) C4'-P energy: -58.898 bonds (distance) P-C4' energy: -72.480 flat angles C4'-P-C4' energy: -65.846 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -87.109 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -939.868067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.868067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.745556 (E_RNA) where: Base-Base interactions energy: -637.674 where: short stacking energy: -279.075 Base-Backbone interact. energy: -1.265 local terms energy: -302.806375 where: bonds (distance) C4'-P energy: -53.856 bonds (distance) P-C4' energy: -65.768 flat angles C4'-P-C4' energy: -63.173 flat angles P-C4'-P energy: -45.604 tors. eta vs tors. theta energy: -74.406 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -903.179195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.179195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.778454 (E_RNA) where: Base-Base interactions energy: -597.921 where: short stacking energy: -267.093 Base-Backbone interact. energy: 0.999 local terms energy: -314.856757 where: bonds (distance) C4'-P energy: -64.849 bonds (distance) P-C4' energy: -60.849 flat angles C4'-P-C4' energy: -72.962 flat angles P-C4'-P energy: -46.896 tors. eta vs tors. theta energy: -69.300 Dist. restrs. and SS energy: 8.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -823.706460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.706460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.288408 (E_RNA) where: Base-Base interactions energy: -572.230 where: short stacking energy: -247.407 Base-Backbone interact. energy: -0.473 local terms energy: -252.585847 where: bonds (distance) C4'-P energy: -52.743 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -63.014 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 1.582 (S_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: -821.152383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.152383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.228288 (E_RNA) where: Base-Base interactions energy: -575.257 where: short stacking energy: -249.796 Base-Backbone interact. energy: -1.492 local terms energy: -249.479920 where: bonds (distance) C4'-P energy: -52.830 bonds (distance) P-C4' energy: -66.118 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -59.720 Dist. restrs. and SS energy: 5.076 (S_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: 72 Temperature: 1.300000 Total energy: -737.473268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.473268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.310609 (E_RNA) where: Base-Base interactions energy: -488.757 where: short stacking energy: -191.556 Base-Backbone interact. energy: -2.407 local terms energy: -247.146638 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -57.234 flat angles C4'-P-C4' energy: -65.124 flat angles P-C4'-P energy: -42.807 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -695.545858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.545858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.918224 (E_RNA) where: Base-Base interactions energy: -481.655 where: short stacking energy: -179.114 Base-Backbone interact. energy: -0.548 local terms energy: -214.715812 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -42.964 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1198.537457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.537457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.244389 (E_RNA) where: Base-Base interactions energy: -846.020 where: short stacking energy: -350.894 Base-Backbone interact. energy: 1.099 local terms energy: -354.323549 where: bonds (distance) C4'-P energy: -61.592 bonds (distance) P-C4' energy: -61.609 flat angles C4'-P-C4' energy: -77.649 flat angles P-C4'-P energy: -58.112 tors. eta vs tors. theta energy: -95.360 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1162.792963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.792963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.247029 (E_RNA) where: Base-Base interactions energy: -797.005 where: short stacking energy: -342.414 Base-Backbone interact. energy: -1.514 local terms energy: -364.727156 where: bonds (distance) C4'-P energy: -70.242 bonds (distance) P-C4' energy: -58.393 flat angles C4'-P-C4' energy: -84.496 flat angles P-C4'-P energy: -53.139 tors. eta vs tors. theta energy: -98.458 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1096.633734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.633734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.637184 (E_RNA) where: Base-Base interactions energy: -748.839 where: short stacking energy: -332.288 Base-Backbone interact. energy: -1.052 local terms energy: -347.746261 where: bonds (distance) C4'-P energy: -63.260 bonds (distance) P-C4' energy: -59.386 flat angles C4'-P-C4' energy: -67.586 flat angles P-C4'-P energy: -60.995 tors. eta vs tors. theta energy: -96.519 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1022.006904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.006904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.083815 (E_RNA) where: Base-Base interactions energy: -696.389 where: short stacking energy: -297.369 Base-Backbone interact. energy: -0.059 local terms energy: -327.635689 where: bonds (distance) C4'-P energy: -60.637 bonds (distance) P-C4' energy: -56.427 flat angles C4'-P-C4' energy: -80.437 flat angles P-C4'-P energy: -45.272 tors. eta vs tors. theta energy: -84.864 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -972.857059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.857059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.195607 (E_RNA) where: Base-Base interactions energy: -638.884 where: short stacking energy: -286.050 Base-Backbone interact. energy: -4.121 local terms energy: -331.190822 where: bonds (distance) C4'-P energy: -55.091 bonds (distance) P-C4' energy: -65.978 flat angles C4'-P-C4' energy: -74.942 flat angles P-C4'-P energy: -57.794 tors. eta vs tors. theta energy: -77.385 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -862.582024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.582024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.625962 (E_RNA) where: Base-Base interactions energy: -581.652 where: short stacking energy: -249.101 Base-Backbone interact. energy: -0.329 local terms energy: -283.645082 where: bonds (distance) C4'-P energy: -61.065 bonds (distance) P-C4' energy: -62.176 flat angles C4'-P-C4' energy: -66.643 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -55.210 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -882.138075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.138075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.812408 (E_RNA) where: Base-Base interactions energy: -579.658 where: short stacking energy: -249.173 Base-Backbone interact. energy: 0.019 local terms energy: -306.173052 where: bonds (distance) C4'-P energy: -54.753 bonds (distance) P-C4' energy: -67.879 flat angles C4'-P-C4' energy: -62.643 flat angles P-C4'-P energy: -53.092 tors. eta vs tors. theta energy: -67.806 Dist. restrs. and SS energy: 3.674 (S_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: -827.799761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.799761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.123026 (E_RNA) where: Base-Base interactions energy: -574.666 where: short stacking energy: -240.038 Base-Backbone interact. energy: -0.134 local terms energy: -256.323065 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -69.911 flat angles C4'-P-C4' energy: -63.053 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -61.915 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -759.046164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.046164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.827198 (E_RNA) where: Base-Base interactions energy: -504.482 where: short stacking energy: -208.313 Base-Backbone interact. energy: 1.614 local terms energy: -260.959822 where: bonds (distance) C4'-P energy: -50.962 bonds (distance) P-C4' energy: -58.149 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -56.441 Dist. restrs. and SS energy: 4.781 (S_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: 73 Temperature: 1.350000 Total energy: -712.512307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.512307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.915516 (E_RNA) where: Base-Base interactions energy: -472.004 where: short stacking energy: -203.245 Base-Backbone interact. energy: -0.467 local terms energy: -247.444108 where: bonds (distance) C4'-P energy: -52.412 bonds (distance) P-C4' energy: -61.815 flat angles C4'-P-C4' energy: -58.102 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1181.697059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.697059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.114341 (E_RNA) where: Base-Base interactions energy: -822.685 where: short stacking energy: -340.071 Base-Backbone interact. energy: -2.528 local terms energy: -357.900840 where: bonds (distance) C4'-P energy: -74.698 bonds (distance) P-C4' energy: -66.394 flat angles C4'-P-C4' energy: -73.466 flat angles P-C4'-P energy: -48.820 tors. eta vs tors. theta energy: -94.523 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. 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: -1202.394665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.394665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.167506 (E_RNA) where: Base-Base interactions energy: -841.032 where: short stacking energy: -357.066 Base-Backbone interact. energy: -2.699 local terms energy: -362.436611 where: bonds (distance) C4'-P energy: -73.829 bonds (distance) P-C4' energy: -69.673 flat angles C4'-P-C4' energy: -68.911 flat angles P-C4'-P energy: -49.685 tors. eta vs tors. theta energy: -100.339 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1113.575816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.575816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.125066 (E_RNA) where: Base-Base interactions energy: -762.968 where: short stacking energy: -332.592 Base-Backbone interact. energy: -3.671 local terms energy: -348.486330 where: bonds (distance) C4'-P energy: -66.750 bonds (distance) P-C4' energy: -65.560 flat angles C4'-P-C4' energy: -67.077 flat angles P-C4'-P energy: -60.190 tors. eta vs tors. theta energy: -88.908 Dist. restrs. and SS energy: 1.549 (S_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: -1018.589293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.589293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.876599 (E_RNA) where: Base-Base interactions energy: -704.097 where: short stacking energy: -307.472 Base-Backbone interact. energy: -2.133 local terms energy: -318.646606 where: bonds (distance) C4'-P energy: -66.009 bonds (distance) P-C4' energy: -57.813 flat angles C4'-P-C4' energy: -67.240 flat angles P-C4'-P energy: -43.718 tors. eta vs tors. theta energy: -83.867 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -965.334770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.334770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.233390 (E_RNA) where: Base-Base interactions energy: -655.070 where: short stacking energy: -274.633 Base-Backbone interact. energy: -0.572 local terms energy: -310.591261 where: bonds (distance) C4'-P energy: -61.536 bonds (distance) P-C4' energy: -60.400 flat angles C4'-P-C4' energy: -63.653 flat angles P-C4'-P energy: -54.602 tors. eta vs tors. theta energy: -70.400 Dist. restrs. and SS energy: 0.899 (S_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: 74 Temperature: 1.150000 Total energy: -868.960285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.960285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.376220 (E_RNA) where: Base-Base interactions energy: -579.203 where: short stacking energy: -263.823 Base-Backbone interact. energy: -2.542 local terms energy: -288.631179 where: bonds (distance) C4'-P energy: -59.233 bonds (distance) P-C4' energy: -62.895 flat angles C4'-P-C4' energy: -59.591 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -76.777 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. 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: -897.552031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.552031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.862384 (E_RNA) where: Base-Base interactions energy: -610.451 where: short stacking energy: -253.079 Base-Backbone interact. energy: 0.858 local terms energy: -290.268507 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -58.293 flat angles C4'-P-C4' energy: -68.051 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -66.095 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -835.503669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.503669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.621366 (E_RNA) where: Base-Base interactions energy: -552.827 where: short stacking energy: -220.664 Base-Backbone interact. energy: -0.552 local terms energy: -283.242175 where: bonds (distance) C4'-P energy: -63.221 bonds (distance) P-C4' energy: -55.089 flat angles C4'-P-C4' energy: -62.725 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -63.138 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -768.672288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.672288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.883854 (E_RNA) where: Base-Base interactions energy: -518.912 where: short stacking energy: -209.074 Base-Backbone interact. energy: -2.381 local terms energy: -248.590015 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -66.836 flat angles C4'-P-C4' energy: -56.686 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 1.212 (S_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: 74 Temperature: 1.350000 Total energy: -701.678433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.678433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.970683 (E_RNA) where: Base-Base interactions energy: -474.159 where: short stacking energy: -186.027 Base-Backbone interact. energy: -2.119 local terms energy: -227.692825 where: bonds (distance) C4'-P energy: -60.288 bonds (distance) P-C4' energy: -62.367 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1206.643368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.643368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.745551 (E_RNA) where: Base-Base interactions energy: -834.554 where: short stacking energy: -373.057 Base-Backbone interact. energy: 2.701 local terms energy: -375.892500 where: bonds (distance) C4'-P energy: -68.678 bonds (distance) P-C4' energy: -66.407 flat angles C4'-P-C4' energy: -80.565 flat angles P-C4'-P energy: -50.755 tors. eta vs tors. theta energy: -109.488 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1193.084610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.084610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.751216 (E_RNA) where: Base-Base interactions energy: -828.927 where: short stacking energy: -335.388 Base-Backbone interact. energy: 0.314 local terms energy: -365.138226 where: bonds (distance) C4'-P energy: -63.729 bonds (distance) P-C4' energy: -71.694 flat angles C4'-P-C4' energy: -74.682 flat angles P-C4'-P energy: -59.261 tors. eta vs tors. theta energy: -95.772 Dist. restrs. and SS energy: 0.667 (S_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: 75 Temperature: 1.000000 Total energy: -1136.218098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.218098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.981729 (E_RNA) where: Base-Base interactions energy: -771.039 where: short stacking energy: -335.576 Base-Backbone interact. energy: -0.455 local terms energy: -365.487569 where: bonds (distance) C4'-P energy: -62.139 bonds (distance) P-C4' energy: -74.969 flat angles C4'-P-C4' energy: -80.941 flat angles P-C4'-P energy: -50.946 tors. eta vs tors. theta energy: -96.493 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1050.737779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.737779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.769519 (E_RNA) where: Base-Base interactions energy: -729.951 where: short stacking energy: -311.780 Base-Backbone interact. energy: -0.495 local terms energy: -325.323008 where: bonds (distance) C4'-P energy: -63.347 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -69.218 flat angles P-C4'-P energy: -45.590 tors. eta vs tors. theta energy: -92.713 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -964.934485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.934485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.063931 (E_RNA) where: Base-Base interactions energy: -653.811 where: short stacking energy: -274.653 Base-Backbone interact. energy: -0.811 local terms energy: -311.442451 where: bonds (distance) C4'-P energy: -60.768 bonds (distance) P-C4' energy: -63.767 flat angles C4'-P-C4' energy: -66.317 flat angles P-C4'-P energy: -43.672 tors. eta vs tors. theta energy: -76.919 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -919.535437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.535437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.510586 (E_RNA) where: Base-Base interactions energy: -611.216 where: short stacking energy: -241.865 Base-Backbone interact. energy: -2.822 local terms energy: -307.472199 where: bonds (distance) C4'-P energy: -67.246 bonds (distance) P-C4' energy: -63.598 flat angles C4'-P-C4' energy: -67.824 flat angles P-C4'-P energy: -40.920 tors. eta vs tors. theta energy: -67.885 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -840.646351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.646351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.851255 (E_RNA) where: Base-Base interactions energy: -575.336 where: short stacking energy: -237.814 Base-Backbone interact. energy: 0.381 local terms energy: -267.895756 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -53.855 flat angles C4'-P-C4' energy: -71.722 flat angles P-C4'-P energy: -43.363 tors. eta vs tors. theta energy: -44.858 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -789.363465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.363465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.587261 (E_RNA) where: Base-Base interactions energy: -538.863 where: short stacking energy: -243.337 Base-Backbone interact. energy: -2.718 local terms energy: -255.006863 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -59.617 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -42.094 tors. eta vs tors. theta energy: -58.730 Dist. restrs. and SS energy: 7.224 (S_DIST_RNA) chem. 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: -764.370240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.370240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.204243 (E_RNA) where: Base-Base interactions energy: -507.880 where: short stacking energy: -224.216 Base-Backbone interact. energy: 0.298 local terms energy: -259.621850 where: bonds (distance) C4'-P energy: -58.558 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -64.998 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 2.834 (S_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: 75 Temperature: 1.350000 Total energy: -704.168860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.168860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.332533 (E_RNA) where: Base-Base interactions energy: -475.665 where: short stacking energy: -199.366 Base-Backbone interact. energy: 0.172 local terms energy: -231.840096 where: bonds (distance) C4'-P energy: -54.865 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -63.602 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. 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: -1208.719741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.719741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.733153 (E_RNA) where: Base-Base interactions energy: -842.613 where: short stacking energy: -330.583 Base-Backbone interact. energy: -1.779 local terms energy: -365.341660 where: bonds (distance) C4'-P energy: -68.828 bonds (distance) P-C4' energy: -73.922 flat angles C4'-P-C4' energy: -84.192 flat angles P-C4'-P energy: -45.557 tors. eta vs tors. theta energy: -92.842 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1193.073838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.073838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.611061 (E_RNA) where: Base-Base interactions energy: -818.652 where: short stacking energy: -345.212 Base-Backbone interact. energy: 1.223 local terms energy: -376.181945 where: bonds (distance) C4'-P energy: -70.759 bonds (distance) P-C4' energy: -66.238 flat angles C4'-P-C4' energy: -76.623 flat angles P-C4'-P energy: -61.352 tors. eta vs tors. theta energy: -101.210 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1130.351182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.351182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.048391 (E_RNA) where: Base-Base interactions energy: -777.803 where: short stacking energy: -319.855 Base-Backbone interact. energy: -1.838 local terms energy: -352.408004 where: bonds (distance) C4'-P energy: -66.374 bonds (distance) P-C4' energy: -67.750 flat angles C4'-P-C4' energy: -73.924 flat angles P-C4'-P energy: -54.716 tors. eta vs tors. theta energy: -89.644 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1027.229493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.229493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.131124 (E_RNA) where: Base-Base interactions energy: -708.446 where: short stacking energy: -310.161 Base-Backbone interact. energy: 0.584 local terms energy: -323.269177 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -67.619 flat angles C4'-P-C4' energy: -67.580 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -93.166 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -963.137425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.137425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.648586 (E_RNA) where: Base-Base interactions energy: -656.108 where: short stacking energy: -306.485 Base-Backbone interact. energy: 2.646 local terms energy: -311.186106 where: bonds (distance) C4'-P energy: -61.354 bonds (distance) P-C4' energy: -65.111 flat angles C4'-P-C4' energy: -71.762 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -80.577 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -914.482040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.482040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.467036 (E_RNA) where: Base-Base interactions energy: -646.020 where: short stacking energy: -270.532 Base-Backbone interact. energy: -0.690 local terms energy: -268.757513 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -44.268 tors. eta vs tors. theta energy: -74.278 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -852.693089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.693089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.297770 (E_RNA) where: Base-Base interactions energy: -568.177 where: short stacking energy: -224.655 Base-Backbone interact. energy: -0.822 local terms energy: -294.298925 where: bonds (distance) C4'-P energy: -61.861 bonds (distance) P-C4' energy: -53.423 flat angles C4'-P-C4' energy: -66.455 flat angles P-C4'-P energy: -47.419 tors. eta vs tors. theta energy: -65.140 Dist. restrs. and SS energy: 10.605 (S_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: 76 Temperature: 1.250000 Total energy: -857.421968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.421968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.076826 (E_RNA) where: Base-Base interactions energy: -603.372 where: short stacking energy: -236.122 Base-Backbone interact. energy: -5.554 local terms energy: -253.150455 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -61.476 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -59.993 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. 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: -749.441923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.441923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.445927 (E_RNA) where: Base-Base interactions energy: -484.787 where: short stacking energy: -209.958 Base-Backbone interact. energy: 3.124 local terms energy: -272.783882 where: bonds (distance) C4'-P energy: -58.532 bonds (distance) P-C4' energy: -62.362 flat angles C4'-P-C4' energy: -59.704 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -743.789299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.789299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.380918 (E_RNA) where: Base-Base interactions energy: -486.995 where: short stacking energy: -192.398 Base-Backbone interact. energy: 0.391 local terms energy: -258.777753 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -62.550 flat angles C4'-P-C4' energy: -70.730 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. 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: -1222.239832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.239832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.046610 (E_RNA) where: Base-Base interactions energy: -845.088 where: short stacking energy: -340.511 Base-Backbone interact. energy: -0.322 local terms energy: -377.636672 where: bonds (distance) C4'-P energy: -62.846 bonds (distance) P-C4' energy: -71.042 flat angles C4'-P-C4' energy: -78.163 flat angles P-C4'-P energy: -60.221 tors. eta vs tors. theta energy: -105.364 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1189.186240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.186240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.745972 (E_RNA) where: Base-Base interactions energy: -816.586 where: short stacking energy: -338.097 Base-Backbone interact. energy: 3.083 local terms energy: -377.242724 where: bonds (distance) C4'-P energy: -71.780 bonds (distance) P-C4' energy: -72.431 flat angles C4'-P-C4' energy: -76.361 flat angles P-C4'-P energy: -54.448 tors. eta vs tors. theta energy: -102.223 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1131.016545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.016545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.867680 (E_RNA) where: Base-Base interactions energy: -776.362 where: short stacking energy: -322.080 Base-Backbone interact. energy: -3.258 local terms energy: -352.247109 where: bonds (distance) C4'-P energy: -66.063 bonds (distance) P-C4' energy: -76.243 flat angles C4'-P-C4' energy: -71.756 flat angles P-C4'-P energy: -45.634 tors. eta vs tors. theta energy: -92.550 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -979.013777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.013777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.173697 (E_RNA) where: Base-Base interactions energy: -663.613 where: short stacking energy: -288.534 Base-Backbone interact. energy: 0.685 local terms energy: -318.245107 where: bonds (distance) C4'-P energy: -63.277 bonds (distance) P-C4' energy: -66.618 flat angles C4'-P-C4' energy: -67.016 flat angles P-C4'-P energy: -45.803 tors. eta vs tors. theta energy: -75.531 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -958.949471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.949471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.627519 (E_RNA) where: Base-Base interactions energy: -660.708 where: short stacking energy: -294.665 Base-Backbone interact. energy: -1.385 local terms energy: -300.534552 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -54.136 flat angles C4'-P-C4' energy: -75.288 flat angles P-C4'-P energy: -40.733 tors. eta vs tors. theta energy: -84.650 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -904.890065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.890065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.051706 (E_RNA) where: Base-Base interactions energy: -606.335 where: short stacking energy: -270.330 Base-Backbone interact. energy: -0.867 local terms energy: -303.849867 where: bonds (distance) C4'-P energy: -61.879 bonds (distance) P-C4' energy: -61.106 flat angles C4'-P-C4' energy: -64.934 flat angles P-C4'-P energy: -43.282 tors. eta vs tors. theta energy: -72.649 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -830.038729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.038729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.534732 (E_RNA) where: Base-Base interactions energy: -564.695 where: short stacking energy: -249.531 Base-Backbone interact. energy: -1.948 local terms energy: -265.891528 where: bonds (distance) C4'-P energy: -65.870 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -56.546 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -53.735 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -821.493784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.493784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.937741 (E_RNA) where: Base-Base interactions energy: -564.579 where: short stacking energy: -230.909 Base-Backbone interact. energy: -2.856 local terms energy: -262.502134 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -64.196 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -55.047 Dist. restrs. and SS energy: 8.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -799.983821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.983821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.107475 (E_RNA) where: Base-Base interactions energy: -549.924 where: short stacking energy: -236.073 Base-Backbone interact. energy: 1.931 local terms energy: -253.114370 where: bonds (distance) C4'-P energy: -53.600 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -63.320 flat angles P-C4'-P energy: -45.001 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -712.813843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.813843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.824517 (E_RNA) where: Base-Base interactions energy: -502.847 where: short stacking energy: -182.967 Base-Backbone interact. energy: 6.235 local terms energy: -220.212524 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -61.513 flat angles C4'-P-C4' energy: -53.086 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1216.619432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.619432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.050675 (E_RNA) where: Base-Base interactions energy: -854.422 where: short stacking energy: -340.620 Base-Backbone interact. energy: -1.733 local terms energy: -361.895726 where: bonds (distance) C4'-P energy: -65.170 bonds (distance) P-C4' energy: -66.107 flat angles C4'-P-C4' energy: -67.708 flat angles P-C4'-P energy: -53.595 tors. eta vs tors. theta energy: -109.316 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1172.214331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.214331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.764220 (E_RNA) where: Base-Base interactions energy: -810.027 where: short stacking energy: -335.616 Base-Backbone interact. energy: -1.133 local terms energy: -362.604185 where: bonds (distance) C4'-P energy: -69.412 bonds (distance) P-C4' energy: -54.544 flat angles C4'-P-C4' energy: -83.946 flat angles P-C4'-P energy: -55.806 tors. eta vs tors. theta energy: -98.896 Dist. restrs. and SS energy: 1.550 (S_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: 78 Temperature: 1.000000 Total energy: -1128.738213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.738213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.219046 (E_RNA) where: Base-Base interactions energy: -801.731 where: short stacking energy: -330.835 Base-Backbone interact. energy: -1.797 local terms energy: -325.691777 where: bonds (distance) C4'-P energy: -58.042 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -78.473 flat angles P-C4'-P energy: -49.487 tors. eta vs tors. theta energy: -87.004 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -963.087565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.087565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.212817 (E_RNA) where: Base-Base interactions energy: -661.712 where: short stacking energy: -297.555 Base-Backbone interact. energy: -0.544 local terms energy: -305.956889 where: bonds (distance) C4'-P energy: -61.765 bonds (distance) P-C4' energy: -55.108 flat angles C4'-P-C4' energy: -72.035 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -74.729 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -942.075270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.075270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.149055 (E_RNA) where: Base-Base interactions energy: -640.296 where: short stacking energy: -272.402 Base-Backbone interact. energy: 2.047 local terms energy: -307.900305 where: bonds (distance) C4'-P energy: -62.638 bonds (distance) P-C4' energy: -67.509 flat angles C4'-P-C4' energy: -61.200 flat angles P-C4'-P energy: -47.530 tors. eta vs tors. theta energy: -69.023 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -931.154990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.154990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.341212 (E_RNA) where: Base-Base interactions energy: -608.274 where: short stacking energy: -289.918 Base-Backbone interact. energy: -1.061 local terms energy: -323.006211 where: bonds (distance) C4'-P energy: -61.049 bonds (distance) P-C4' energy: -54.151 flat angles C4'-P-C4' energy: -75.749 flat angles P-C4'-P energy: -46.745 tors. eta vs tors. theta energy: -85.312 Dist. restrs. and SS energy: 1.186 (S_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: 78 Temperature: 1.200000 Total energy: -866.179724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.179724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.181104 (E_RNA) where: Base-Base interactions energy: -583.536 where: short stacking energy: -246.324 Base-Backbone interact. energy: 2.765 local terms energy: -292.410230 where: bonds (distance) C4'-P energy: -54.665 bonds (distance) P-C4' energy: -61.565 flat angles C4'-P-C4' energy: -59.779 flat angles P-C4'-P energy: -41.970 tors. eta vs tors. theta energy: -74.431 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -823.338860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.338860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.795974 (E_RNA) where: Base-Base interactions energy: -561.747 where: short stacking energy: -246.232 Base-Backbone interact. energy: 0.060 local terms energy: -267.109555 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -68.065 flat angles P-C4'-P energy: -41.471 tors. eta vs tors. theta energy: -57.870 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. 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: -768.219598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.219598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.439808 (E_RNA) where: Base-Base interactions energy: -503.767 where: short stacking energy: -209.205 Base-Backbone interact. energy: -0.920 local terms energy: -268.753201 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -60.659 flat angles C4'-P-C4' energy: -61.959 flat angles P-C4'-P energy: -41.877 tors. eta vs tors. theta energy: -55.819 Dist. restrs. and SS energy: 5.220 (S_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: 78 Temperature: 1.350000 Total energy: -696.595389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.595389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.554298 (E_RNA) where: Base-Base interactions energy: -462.534 where: short stacking energy: -174.963 Base-Backbone interact. energy: 0.692 local terms energy: -235.712758 where: bonds (distance) C4'-P energy: -60.907 bonds (distance) P-C4' energy: -57.933 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1199.209885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.209885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.372078 (E_RNA) where: Base-Base interactions energy: -839.581 where: short stacking energy: -343.606 Base-Backbone interact. energy: -1.499 local terms energy: -360.292240 where: bonds (distance) C4'-P energy: -64.678 bonds (distance) P-C4' energy: -65.481 flat angles C4'-P-C4' energy: -69.345 flat angles P-C4'-P energy: -52.498 tors. eta vs tors. theta energy: -108.291 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1173.378042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.378042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.044028 (E_RNA) where: Base-Base interactions energy: -812.353 where: short stacking energy: -330.633 Base-Backbone interact. energy: -0.425 local terms energy: -362.266058 where: bonds (distance) C4'-P energy: -70.061 bonds (distance) P-C4' energy: -62.856 flat angles C4'-P-C4' energy: -75.223 flat angles P-C4'-P energy: -61.007 tors. eta vs tors. theta energy: -93.119 Dist. restrs. and SS energy: 1.666 (S_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: 79 Temperature: 1.000000 Total energy: -1125.767874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.767874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.065650 (E_RNA) where: Base-Base interactions energy: -788.298 where: short stacking energy: -332.105 Base-Backbone interact. energy: -1.401 local terms energy: -336.365973 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -65.133 flat angles C4'-P-C4' energy: -74.093 flat angles P-C4'-P energy: -55.874 tors. eta vs tors. theta energy: -89.831 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -983.129032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.129032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.216745 (E_RNA) where: Base-Base interactions energy: -666.853 where: short stacking energy: -309.178 Base-Backbone interact. energy: 1.119 local terms energy: -318.483105 where: bonds (distance) C4'-P energy: -61.353 bonds (distance) P-C4' energy: -63.885 flat angles C4'-P-C4' energy: -59.842 flat angles P-C4'-P energy: -47.646 tors. eta vs tors. theta energy: -85.756 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -923.682496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.682496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.869485 (E_RNA) where: Base-Base interactions energy: -647.014 where: short stacking energy: -269.837 Base-Backbone interact. energy: 2.549 local terms energy: -280.404320 where: bonds (distance) C4'-P energy: -56.796 bonds (distance) P-C4' energy: -56.458 flat angles C4'-P-C4' energy: -56.042 flat angles P-C4'-P energy: -45.370 tors. eta vs tors. theta energy: -65.739 Dist. restrs. and SS energy: 1.187 (S_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: 79 Temperature: 1.150000 Total energy: -920.287599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.287599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.924563 (E_RNA) where: Base-Base interactions energy: -624.392 where: short stacking energy: -271.720 Base-Backbone interact. energy: -1.542 local terms energy: -294.990443 where: bonds (distance) C4'-P energy: -52.744 bonds (distance) P-C4' energy: -71.865 flat angles C4'-P-C4' energy: -59.238 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -75.880 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -874.409715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.409715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.259545 (E_RNA) where: Base-Base interactions energy: -594.178 where: short stacking energy: -250.619 Base-Backbone interact. energy: 0.444 local terms energy: -284.525890 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -62.805 flat angles C4'-P-C4' energy: -57.241 flat angles P-C4'-P energy: -43.019 tors. eta vs tors. theta energy: -72.018 Dist. restrs. and SS energy: 3.850 (S_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: 79 Temperature: 1.250000 Total energy: -836.945336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.945336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.351743 (E_RNA) where: Base-Base interactions energy: -556.164 where: short stacking energy: -238.373 Base-Backbone interact. energy: -0.551 local terms energy: -286.636983 where: bonds (distance) C4'-P energy: -66.832 bonds (distance) P-C4' energy: -58.392 flat angles C4'-P-C4' energy: -65.632 flat angles P-C4'-P energy: -41.502 tors. eta vs tors. theta energy: -54.278 Dist. restrs. and SS energy: 6.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -783.857087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.857087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.386005 (E_RNA) where: Base-Base interactions energy: -528.846 where: short stacking energy: -226.896 Base-Backbone interact. energy: 0.914 local terms energy: -259.453968 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -64.649 flat angles C4'-P-C4' energy: -66.189 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -56.577 Dist. restrs. and SS energy: 3.529 (S_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: 79 Temperature: 1.350000 Total energy: -679.584821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.584821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.122621 (E_RNA) where: Base-Base interactions energy: -454.797 where: short stacking energy: -186.107 Base-Backbone interact. energy: -0.548 local terms energy: -228.777248 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -62.001 flat angles C4'-P-C4' energy: -53.505 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1212.921382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.921382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.911842 (E_RNA) where: Base-Base interactions energy: -856.004 where: short stacking energy: -341.085 Base-Backbone interact. energy: -0.751 local terms energy: -358.157270 where: bonds (distance) C4'-P energy: -68.060 bonds (distance) P-C4' energy: -60.815 flat angles C4'-P-C4' energy: -70.291 flat angles P-C4'-P energy: -59.720 tors. eta vs tors. theta energy: -99.271 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1169.863032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.863032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.586901 (E_RNA) where: Base-Base interactions energy: -821.484 where: short stacking energy: -338.831 Base-Backbone interact. energy: 1.409 local terms energy: -351.511616 where: bonds (distance) C4'-P energy: -61.894 bonds (distance) P-C4' energy: -64.604 flat angles C4'-P-C4' energy: -79.267 flat angles P-C4'-P energy: -48.308 tors. eta vs tors. theta energy: -97.439 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1129.042403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.042403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.782877 (E_RNA) where: Base-Base interactions energy: -791.877 where: short stacking energy: -317.995 Base-Backbone interact. energy: -1.726 local terms energy: -336.179991 where: bonds (distance) C4'-P energy: -69.137 bonds (distance) P-C4' energy: -64.847 flat angles C4'-P-C4' energy: -71.837 flat angles P-C4'-P energy: -45.796 tors. eta vs tors. theta energy: -84.562 Dist. restrs. and SS energy: 0.740 (S_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: 80 Temperature: 1.050000 Total energy: -983.104694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.104694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.189625 (E_RNA) where: Base-Base interactions energy: -668.607 where: short stacking energy: -284.868 Base-Backbone interact. energy: -0.008 local terms energy: -316.575026 where: bonds (distance) C4'-P energy: -61.604 bonds (distance) P-C4' energy: -57.421 flat angles C4'-P-C4' energy: -77.183 flat angles P-C4'-P energy: -44.111 tors. eta vs tors. theta energy: -76.256 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -911.479359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.479359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.966488 (E_RNA) where: Base-Base interactions energy: -590.548 where: short stacking energy: -266.919 Base-Backbone interact. energy: -1.422 local terms energy: -320.997116 where: bonds (distance) C4'-P energy: -69.713 bonds (distance) P-C4' energy: -67.136 flat angles C4'-P-C4' energy: -65.580 flat angles P-C4'-P energy: -47.797 tors. eta vs tors. theta energy: -70.771 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -886.259451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.259451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.684218 (E_RNA) where: Base-Base interactions energy: -587.867 where: short stacking energy: -243.470 Base-Backbone interact. energy: 0.680 local terms energy: -299.496784 where: bonds (distance) C4'-P energy: -52.996 bonds (distance) P-C4' energy: -70.600 flat angles C4'-P-C4' energy: -64.043 flat angles P-C4'-P energy: -45.665 tors. eta vs tors. theta energy: -66.193 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -876.515823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.515823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.526213 (E_RNA) where: Base-Base interactions energy: -564.593 where: short stacking energy: -247.772 Base-Backbone interact. energy: -0.299 local terms energy: -312.634204 where: bonds (distance) C4'-P energy: -59.428 bonds (distance) P-C4' energy: -59.764 flat angles C4'-P-C4' energy: -67.229 flat angles P-C4'-P energy: -48.867 tors. eta vs tors. theta energy: -77.347 Dist. restrs. and SS energy: 1.010 (S_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: 80 Temperature: 1.250000 Total energy: -839.841289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.841289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.943658 (E_RNA) where: Base-Base interactions energy: -555.746 where: short stacking energy: -241.644 Base-Backbone interact. energy: 0.640 local terms energy: -286.837451 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -66.915 flat angles C4'-P-C4' energy: -65.917 flat angles P-C4'-P energy: -42.717 tors. eta vs tors. theta energy: -63.705 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -766.475326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.475326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.019277 (E_RNA) where: Base-Base interactions energy: -508.003 where: short stacking energy: -205.557 Base-Backbone interact. energy: 1.200 local terms energy: -264.215736 where: bonds (distance) C4'-P energy: -59.786 bonds (distance) P-C4' energy: -61.018 flat angles C4'-P-C4' energy: -59.907 flat angles P-C4'-P energy: -44.589 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 4.544 (S_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: 80 Temperature: 1.350000 Total energy: -685.960966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.960966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.967370 (E_RNA) where: Base-Base interactions energy: -476.544 where: short stacking energy: -174.348 Base-Backbone interact. energy: 1.374 local terms energy: -211.796862 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -60.069 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1207.312092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.312092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.863377 (E_RNA) where: Base-Base interactions energy: -834.391 where: short stacking energy: -335.550 Base-Backbone interact. energy: -1.191 local terms energy: -373.281799 where: bonds (distance) C4'-P energy: -74.586 bonds (distance) P-C4' energy: -71.066 flat angles C4'-P-C4' energy: -75.914 flat angles P-C4'-P energy: -57.406 tors. eta vs tors. theta energy: -94.311 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1157.116000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.116000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.734507 (E_RNA) where: Base-Base interactions energy: -789.091 where: short stacking energy: -327.935 Base-Backbone interact. energy: -2.404 local terms energy: -366.239441 where: bonds (distance) C4'-P energy: -63.960 bonds (distance) P-C4' energy: -70.483 flat angles C4'-P-C4' energy: -82.577 flat angles P-C4'-P energy: -55.869 tors. eta vs tors. theta energy: -93.350 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1102.373025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.373025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.756522 (E_RNA) where: Base-Base interactions energy: -758.408 where: short stacking energy: -304.497 Base-Backbone interact. energy: -2.100 local terms energy: -343.248322 where: bonds (distance) C4'-P energy: -64.024 bonds (distance) P-C4' energy: -68.680 flat angles C4'-P-C4' energy: -77.229 flat angles P-C4'-P energy: -46.361 tors. eta vs tors. theta energy: -86.955 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -970.515475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.515475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.397440 (E_RNA) where: Base-Base interactions energy: -640.583 where: short stacking energy: -308.023 Base-Backbone interact. energy: -0.938 local terms energy: -334.876992 where: bonds (distance) C4'-P energy: -67.304 bonds (distance) P-C4' energy: -62.868 flat angles C4'-P-C4' energy: -78.940 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -89.022 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -934.661203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.661203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.125137 (E_RNA) where: Base-Base interactions energy: -621.503 where: short stacking energy: -274.924 Base-Backbone interact. energy: 2.593 local terms energy: -317.215426 where: bonds (distance) C4'-P energy: -68.690 bonds (distance) P-C4' energy: -58.978 flat angles C4'-P-C4' energy: -66.195 flat angles P-C4'-P energy: -52.359 tors. eta vs tors. theta energy: -70.993 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -910.442093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.442093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.013434 (E_RNA) where: Base-Base interactions energy: -638.087 where: short stacking energy: -265.109 Base-Backbone interact. energy: -1.926 local terms energy: -272.000029 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -64.711 flat angles P-C4'-P energy: -43.139 tors. eta vs tors. theta energy: -64.132 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -868.177897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.177897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.160526 (E_RNA) where: Base-Base interactions energy: -590.993 where: short stacking energy: -248.225 Base-Backbone interact. energy: -1.557 local terms energy: -276.610037 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -70.746 flat angles P-C4'-P energy: -41.806 tors. eta vs tors. theta energy: -65.600 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -833.638029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.638029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.281723 (E_RNA) where: Base-Base interactions energy: -570.981 where: short stacking energy: -263.341 Base-Backbone interact. energy: 1.110 local terms energy: -264.410475 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -61.069 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -44.037 tors. eta vs tors. theta energy: -62.463 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. 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: -781.183863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.183863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.562749 (E_RNA) where: Base-Base interactions energy: -515.733 where: short stacking energy: -216.415 Base-Backbone interact. energy: -0.358 local terms energy: -271.472293 where: bonds (distance) C4'-P energy: -65.525 bonds (distance) P-C4' energy: -64.232 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 6.379 (S_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: 81 Temperature: 1.350000 Total energy: -734.566528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.566528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.885623 (E_RNA) where: Base-Base interactions energy: -498.327 where: short stacking energy: -211.997 Base-Backbone interact. energy: -2.062 local terms energy: -237.495835 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -61.159 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1218.256031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.256031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.056755 (E_RNA) where: Base-Base interactions energy: -846.925 where: short stacking energy: -358.564 Base-Backbone interact. energy: -0.354 local terms energy: -372.777652 where: bonds (distance) C4'-P energy: -71.811 bonds (distance) P-C4' energy: -70.708 flat angles C4'-P-C4' energy: -71.617 flat angles P-C4'-P energy: -55.280 tors. eta vs tors. theta energy: -103.362 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1172.579208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.579208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.586369 (E_RNA) where: Base-Base interactions energy: -813.426 where: short stacking energy: -331.514 Base-Backbone interact. energy: -1.574 local terms energy: -358.586300 where: bonds (distance) C4'-P energy: -63.401 bonds (distance) P-C4' energy: -65.627 flat angles C4'-P-C4' energy: -83.974 flat angles P-C4'-P energy: -48.694 tors. eta vs tors. theta energy: -96.890 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1124.530089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.530089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.454890 (E_RNA) where: Base-Base interactions energy: -779.243 where: short stacking energy: -331.417 Base-Backbone interact. energy: -1.536 local terms energy: -344.675944 where: bonds (distance) C4'-P energy: -71.703 bonds (distance) P-C4' energy: -57.360 flat angles C4'-P-C4' energy: -70.237 flat angles P-C4'-P energy: -48.156 tors. eta vs tors. theta energy: -97.219 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -982.655258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.655258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.127510 (E_RNA) where: Base-Base interactions energy: -655.828 where: short stacking energy: -286.400 Base-Backbone interact. energy: 0.615 local terms energy: -328.914531 where: bonds (distance) C4'-P energy: -69.824 bonds (distance) P-C4' energy: -65.628 flat angles C4'-P-C4' energy: -71.847 flat angles P-C4'-P energy: -40.109 tors. eta vs tors. theta energy: -81.506 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -928.666836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.666836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.509414 (E_RNA) where: Base-Base interactions energy: -619.211 where: short stacking energy: -267.239 Base-Backbone interact. energy: -1.013 local terms energy: -312.285357 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -63.864 flat angles C4'-P-C4' energy: -67.815 flat angles P-C4'-P energy: -52.921 tors. eta vs tors. theta energy: -76.749 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -877.294496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.294496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.709391 (E_RNA) where: Base-Base interactions energy: -579.218 where: short stacking energy: -253.056 Base-Backbone interact. energy: -3.150 local terms energy: -299.342023 where: bonds (distance) C4'-P energy: -55.170 bonds (distance) P-C4' energy: -64.149 flat angles C4'-P-C4' energy: -74.152 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -69.472 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -841.640952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.640952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.683607 (E_RNA) where: Base-Base interactions energy: -553.121 where: short stacking energy: -234.896 Base-Backbone interact. energy: -2.185 local terms energy: -288.376906 where: bonds (distance) C4'-P energy: -66.823 bonds (distance) P-C4' energy: -67.762 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -49.833 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 2.043 (S_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: 82 Temperature: 1.250000 Total energy: -846.212696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.212696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.891862 (E_RNA) where: Base-Base interactions energy: -560.443 where: short stacking energy: -234.165 Base-Backbone interact. energy: 0.766 local terms energy: -292.214541 where: bonds (distance) C4'-P energy: -64.445 bonds (distance) P-C4' energy: -59.268 flat angles C4'-P-C4' energy: -58.916 flat angles P-C4'-P energy: -45.746 tors. eta vs tors. theta energy: -63.840 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -808.846367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.846367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.044469 (E_RNA) where: Base-Base interactions energy: -566.815 where: short stacking energy: -241.918 Base-Backbone interact. energy: -1.016 local terms energy: -248.213632 where: bonds (distance) C4'-P energy: -50.645 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -58.170 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -52.881 Dist. restrs. and SS energy: 7.198 (S_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: 82 Temperature: 1.350000 Total energy: -714.378055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.378055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.860394 (E_RNA) where: Base-Base interactions energy: -494.339 where: short stacking energy: -205.853 Base-Backbone interact. energy: 0.791 local terms energy: -226.312822 where: bonds (distance) C4'-P energy: -57.233 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1211.394122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.394122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.475211 (E_RNA) where: Base-Base interactions energy: -851.579 where: short stacking energy: -348.668 Base-Backbone interact. energy: -2.018 local terms energy: -358.878243 where: bonds (distance) C4'-P energy: -60.766 bonds (distance) P-C4' energy: -67.346 flat angles C4'-P-C4' energy: -76.595 flat angles P-C4'-P energy: -55.380 tors. eta vs tors. theta energy: -98.792 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1166.834033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.834033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.271431 (E_RNA) where: Base-Base interactions energy: -817.293 where: short stacking energy: -335.535 Base-Backbone interact. energy: -1.998 local terms energy: -347.979695 where: bonds (distance) C4'-P energy: -63.105 bonds (distance) P-C4' energy: -73.938 flat angles C4'-P-C4' energy: -75.322 flat angles P-C4'-P energy: -43.588 tors. eta vs tors. theta energy: -92.027 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1163.684377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.684377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.482918 (E_RNA) where: Base-Base interactions energy: -817.641 where: short stacking energy: -326.871 Base-Backbone interact. energy: -1.321 local terms energy: -345.520916 where: bonds (distance) C4'-P energy: -61.169 bonds (distance) P-C4' energy: -59.423 flat angles C4'-P-C4' energy: -72.119 flat angles P-C4'-P energy: -46.566 tors. eta vs tors. theta energy: -106.244 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -978.096109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.096109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.267376 (E_RNA) where: Base-Base interactions energy: -661.129 where: short stacking energy: -287.190 Base-Backbone interact. energy: -1.494 local terms energy: -316.644649 where: bonds (distance) C4'-P energy: -69.487 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -60.898 flat angles P-C4'-P energy: -52.641 tors. eta vs tors. theta energy: -79.149 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -959.647358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.647358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.111530 (E_RNA) where: Base-Base interactions energy: -640.947 where: short stacking energy: -306.153 Base-Backbone interact. energy: 0.912 local terms energy: -321.077257 where: bonds (distance) C4'-P energy: -67.260 bonds (distance) P-C4' energy: -60.106 flat angles C4'-P-C4' energy: -58.884 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -95.368 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -882.049206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.049206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.965877 (E_RNA) where: Base-Base interactions energy: -599.173 where: short stacking energy: -249.612 Base-Backbone interact. energy: -1.378 local terms energy: -283.415200 where: bonds (distance) C4'-P energy: -60.073 bonds (distance) P-C4' energy: -68.715 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -41.797 tors. eta vs tors. theta energy: -58.059 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -850.472638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.472638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.575603 (E_RNA) where: Base-Base interactions energy: -550.825 where: short stacking energy: -231.845 Base-Backbone interact. energy: -0.519 local terms energy: -304.231980 where: bonds (distance) C4'-P energy: -64.000 bonds (distance) P-C4' energy: -62.260 flat angles C4'-P-C4' energy: -66.788 flat angles P-C4'-P energy: -37.230 tors. eta vs tors. theta energy: -73.955 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -825.534792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.534792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.045107 (E_RNA) where: Base-Base interactions energy: -552.381 where: short stacking energy: -239.675 Base-Backbone interact. energy: 0.404 local terms energy: -274.068317 where: bonds (distance) C4'-P energy: -58.253 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -66.703 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -61.897 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -769.719399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.719399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.860016 (E_RNA) where: Base-Base interactions energy: -521.936 where: short stacking energy: -205.681 Base-Backbone interact. energy: -0.318 local terms energy: -250.605982 where: bonds (distance) C4'-P energy: -50.034 bonds (distance) P-C4' energy: -56.087 flat angles C4'-P-C4' energy: -52.162 flat angles P-C4'-P energy: -44.990 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 3.141 (S_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: 83 Temperature: 1.350000 Total energy: -684.897754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.897754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.927996 (E_RNA) where: Base-Base interactions energy: -484.278 where: short stacking energy: -187.240 Base-Backbone interact. energy: -0.393 local terms energy: -202.256503 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -59.323 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -23.387 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1211.117638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.117638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.291476 (E_RNA) where: Base-Base interactions energy: -854.237 where: short stacking energy: -354.599 Base-Backbone interact. energy: -1.402 local terms energy: -356.652629 where: bonds (distance) C4'-P energy: -70.235 bonds (distance) P-C4' energy: -67.265 flat angles C4'-P-C4' energy: -72.524 flat angles P-C4'-P energy: -48.644 tors. eta vs tors. theta energy: -97.984 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1164.862233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.862233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.017875 (E_RNA) where: Base-Base interactions energy: -801.636 where: short stacking energy: -335.441 Base-Backbone interact. energy: 0.371 local terms energy: -364.752839 where: bonds (distance) C4'-P energy: -69.338 bonds (distance) P-C4' energy: -66.052 flat angles C4'-P-C4' energy: -75.091 flat angles P-C4'-P energy: -51.156 tors. eta vs tors. theta energy: -103.116 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1166.164364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.164364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.990807 (E_RNA) where: Base-Base interactions energy: -810.153 where: short stacking energy: -336.023 Base-Backbone interact. energy: 2.733 local terms energy: -359.570338 where: bonds (distance) C4'-P energy: -64.105 bonds (distance) P-C4' energy: -63.741 flat angles C4'-P-C4' energy: -78.479 flat angles P-C4'-P energy: -52.846 tors. eta vs tors. theta energy: -100.399 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -992.609866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.609866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.619048 (E_RNA) where: Base-Base interactions energy: -649.924 where: short stacking energy: -287.038 Base-Backbone interact. energy: -0.867 local terms energy: -343.828118 where: bonds (distance) C4'-P energy: -62.658 bonds (distance) P-C4' energy: -71.715 flat angles C4'-P-C4' energy: -75.284 flat angles P-C4'-P energy: -55.378 tors. eta vs tors. theta energy: -78.793 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -950.200024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.200024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.618566 (E_RNA) where: Base-Base interactions energy: -644.189 where: short stacking energy: -288.597 Base-Backbone interact. energy: -0.880 local terms energy: -306.549658 where: bonds (distance) C4'-P energy: -67.688 bonds (distance) P-C4' energy: -58.972 flat angles C4'-P-C4' energy: -63.273 flat angles P-C4'-P energy: -41.502 tors. eta vs tors. theta energy: -75.114 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -888.050511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.050511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.168340 (E_RNA) where: Base-Base interactions energy: -593.885 where: short stacking energy: -250.112 Base-Backbone interact. energy: -0.928 local terms energy: -294.355465 where: bonds (distance) C4'-P energy: -62.412 bonds (distance) P-C4' energy: -62.170 flat angles C4'-P-C4' energy: -60.255 flat angles P-C4'-P energy: -51.486 tors. eta vs tors. theta energy: -58.032 Dist. restrs. and SS energy: 1.118 (S_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: 84 Temperature: 1.200000 Total energy: -858.507922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.507922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.699432 (E_RNA) where: Base-Base interactions energy: -581.603 where: short stacking energy: -250.919 Base-Backbone interact. energy: 0.307 local terms energy: -278.403374 where: bonds (distance) C4'-P energy: -63.951 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -63.816 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -64.449 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -781.391453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.391453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.552220 (E_RNA) where: Base-Base interactions energy: -524.126 where: short stacking energy: -220.510 Base-Backbone interact. energy: -1.481 local terms energy: -261.944911 where: bonds (distance) C4'-P energy: -53.692 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -44.411 tors. eta vs tors. theta energy: -57.305 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -783.731705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.731705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.650633 (E_RNA) where: Base-Base interactions energy: -527.822 where: short stacking energy: -229.949 Base-Backbone interact. energy: -1.500 local terms energy: -255.328872 where: bonds (distance) C4'-P energy: -54.435 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -44.112 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -654.078803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.078803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.608892 (E_RNA) where: Base-Base interactions energy: -464.539 where: short stacking energy: -177.545 Base-Backbone interact. energy: 2.516 local terms energy: -196.586484 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1215.325829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.325829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.558238 (E_RNA) where: Base-Base interactions energy: -845.515 where: short stacking energy: -352.434 Base-Backbone interact. energy: -0.166 local terms energy: -370.877440 where: bonds (distance) C4'-P energy: -63.852 bonds (distance) P-C4' energy: -68.474 flat angles C4'-P-C4' energy: -77.400 flat angles P-C4'-P energy: -57.721 tors. eta vs tors. theta energy: -103.431 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1193.047445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.047445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.476728 (E_RNA) where: Base-Base interactions energy: -827.431 where: short stacking energy: -345.624 Base-Backbone interact. energy: -1.876 local terms energy: -364.169141 where: bonds (distance) C4'-P energy: -74.531 bonds (distance) P-C4' energy: -62.210 flat angles C4'-P-C4' energy: -77.531 flat angles P-C4'-P energy: -54.754 tors. eta vs tors. theta energy: -95.143 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1144.901343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.901343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.119841 (E_RNA) where: Base-Base interactions energy: -802.005 where: short stacking energy: -327.783 Base-Backbone interact. energy: 0.674 local terms energy: -344.788541 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -61.494 flat angles C4'-P-C4' energy: -75.701 flat angles P-C4'-P energy: -50.420 tors. eta vs tors. theta energy: -97.859 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1013.372052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.372052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.869608 (E_RNA) where: Base-Base interactions energy: -667.037 where: short stacking energy: -295.258 Base-Backbone interact. energy: -2.065 local terms energy: -345.767922 where: bonds (distance) C4'-P energy: -68.318 bonds (distance) P-C4' energy: -57.946 flat angles C4'-P-C4' energy: -78.838 flat angles P-C4'-P energy: -46.028 tors. eta vs tors. theta energy: -94.638 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -909.041429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.041429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.549094 (E_RNA) where: Base-Base interactions energy: -611.264 where: short stacking energy: -274.866 Base-Backbone interact. energy: -1.549 local terms energy: -298.736107 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -56.503 flat angles C4'-P-C4' energy: -67.419 flat angles P-C4'-P energy: -43.648 tors. eta vs tors. theta energy: -77.583 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -899.626358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.626358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.539690 (E_RNA) where: Base-Base interactions energy: -586.406 where: short stacking energy: -244.597 Base-Backbone interact. energy: 0.542 local terms energy: -315.676617 where: bonds (distance) C4'-P energy: -59.599 bonds (distance) P-C4' energy: -63.708 flat angles C4'-P-C4' energy: -80.258 flat angles P-C4'-P energy: -48.255 tors. eta vs tors. theta energy: -63.857 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -881.746342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.746342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.630516 (E_RNA) where: Base-Base interactions energy: -596.517 where: short stacking energy: -257.717 Base-Backbone interact. energy: 0.540 local terms energy: -287.654291 where: bonds (distance) C4'-P energy: -55.889 bonds (distance) P-C4' energy: -64.091 flat angles C4'-P-C4' energy: -59.599 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -72.657 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -818.062756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.062756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.420460 (E_RNA) where: Base-Base interactions energy: -534.208 where: short stacking energy: -222.845 Base-Backbone interact. energy: -2.085 local terms energy: -283.127770 where: bonds (distance) C4'-P energy: -65.144 bonds (distance) P-C4' energy: -67.809 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -50.556 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -778.189917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.189917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.127323 (E_RNA) where: Base-Base interactions energy: -528.808 where: short stacking energy: -222.476 Base-Backbone interact. energy: 2.854 local terms energy: -253.172990 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -64.891 flat angles C4'-P-C4' energy: -58.043 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -655.714953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.714953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.685241 (E_RNA) where: Base-Base interactions energy: -421.817 where: short stacking energy: -157.187 Base-Backbone interact. energy: -1.471 local terms energy: -235.396907 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -65.293 flat angles C4'-P-C4' energy: -58.385 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -30.189 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. 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: -1210.595574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.595574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.825960 (E_RNA) where: Base-Base interactions energy: -854.988 where: short stacking energy: -347.203 Base-Backbone interact. energy: 0.017 local terms energy: -356.854935 where: bonds (distance) C4'-P energy: -67.717 bonds (distance) P-C4' energy: -65.249 flat angles C4'-P-C4' energy: -77.074 flat angles P-C4'-P energy: -44.968 tors. eta vs tors. theta energy: -101.847 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1188.325476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.325476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.051236 (E_RNA) where: Base-Base interactions energy: -834.353 where: short stacking energy: -333.266 Base-Backbone interact. energy: -1.006 local terms energy: -353.691827 where: bonds (distance) C4'-P energy: -66.973 bonds (distance) P-C4' energy: -66.356 flat angles C4'-P-C4' energy: -78.681 flat angles P-C4'-P energy: -45.656 tors. eta vs tors. theta energy: -96.025 Dist. restrs. and SS energy: 0.726 (S_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: 86 Temperature: 1.000000 Total energy: -1144.424619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.424619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.271512 (E_RNA) where: Base-Base interactions energy: -803.391 where: short stacking energy: -330.815 Base-Backbone interact. energy: 0.750 local terms energy: -343.629787 where: bonds (distance) C4'-P energy: -70.699 bonds (distance) P-C4' energy: -60.167 flat angles C4'-P-C4' energy: -75.005 flat angles P-C4'-P energy: -41.415 tors. eta vs tors. theta energy: -96.344 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -990.513029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.513029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.857008 (E_RNA) where: Base-Base interactions energy: -656.864 where: short stacking energy: -273.405 Base-Backbone interact. energy: -1.464 local terms energy: -333.529563 where: bonds (distance) C4'-P energy: -67.724 bonds (distance) P-C4' energy: -62.330 flat angles C4'-P-C4' energy: -75.595 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -85.342 Dist. restrs. and SS energy: 1.344 (S_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: 86 Temperature: 1.100000 Total energy: -956.539769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.539769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.830979 (E_RNA) where: Base-Base interactions energy: -652.671 where: short stacking energy: -286.817 Base-Backbone interact. energy: -0.845 local terms energy: -304.315558 where: bonds (distance) C4'-P energy: -55.478 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -70.319 flat angles P-C4'-P energy: -43.953 tors. eta vs tors. theta energy: -76.547 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. 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: -883.720010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.720010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.843951 (E_RNA) where: Base-Base interactions energy: -567.339 where: short stacking energy: -245.567 Base-Backbone interact. energy: -0.105 local terms energy: -318.399560 where: bonds (distance) C4'-P energy: -66.427 bonds (distance) P-C4' energy: -62.519 flat angles C4'-P-C4' energy: -72.199 flat angles P-C4'-P energy: -50.210 tors. eta vs tors. theta energy: -67.044 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -901.845412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.845412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.095852 (E_RNA) where: Base-Base interactions energy: -592.304 where: short stacking energy: -266.955 Base-Backbone interact. energy: -0.054 local terms energy: -310.737158 where: bonds (distance) C4'-P energy: -58.993 bonds (distance) P-C4' energy: -70.284 flat angles C4'-P-C4' energy: -63.900 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -79.683 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -789.395402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.395402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.826013 (E_RNA) where: Base-Base interactions energy: -527.122 where: short stacking energy: -224.638 Base-Backbone interact. energy: -1.332 local terms energy: -262.372168 where: bonds (distance) C4'-P energy: -51.617 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -58.587 flat angles P-C4'-P energy: -42.733 tors. eta vs tors. theta energy: -58.312 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -813.293522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.293522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.783537 (E_RNA) where: Base-Base interactions energy: -534.547 where: short stacking energy: -215.543 Base-Backbone interact. energy: -0.840 local terms energy: -283.396434 where: bonds (distance) C4'-P energy: -63.204 bonds (distance) P-C4' energy: -60.282 flat angles C4'-P-C4' energy: -56.721 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -64.104 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -632.607336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.607336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.840770 (E_RNA) where: Base-Base interactions energy: -422.955 where: short stacking energy: -186.069 Base-Backbone interact. energy: 4.099 local terms energy: -217.984907 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -58.479 flat angles C4'-P-C4' energy: -61.276 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. 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: -1207.773223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.773223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.047381 (E_RNA) where: Base-Base interactions energy: -850.287 where: short stacking energy: -328.377 Base-Backbone interact. energy: 0.152 local terms energy: -358.912507 where: bonds (distance) C4'-P energy: -69.647 bonds (distance) P-C4' energy: -72.761 flat angles C4'-P-C4' energy: -69.364 flat angles P-C4'-P energy: -47.620 tors. eta vs tors. theta energy: -99.521 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1152.539507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.539507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.439807 (E_RNA) where: Base-Base interactions energy: -807.133 where: short stacking energy: -347.147 Base-Backbone interact. energy: 2.621 local terms energy: -349.927360 where: bonds (distance) C4'-P energy: -72.650 bonds (distance) P-C4' energy: -63.737 flat angles C4'-P-C4' energy: -76.167 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -96.197 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1168.594684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.594684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.891543 (E_RNA) where: Base-Base interactions energy: -819.980 where: short stacking energy: -350.244 Base-Backbone interact. energy: 1.661 local terms energy: -355.572475 where: bonds (distance) C4'-P energy: -60.462 bonds (distance) P-C4' energy: -61.276 flat angles C4'-P-C4' energy: -80.127 flat angles P-C4'-P energy: -51.074 tors. eta vs tors. theta energy: -102.634 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1018.061787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.061787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.116218 (E_RNA) where: Base-Base interactions energy: -718.047 where: short stacking energy: -316.662 Base-Backbone interact. energy: -1.014 local terms energy: -300.055508 where: bonds (distance) C4'-P energy: -59.841 bonds (distance) P-C4' energy: -64.933 flat angles C4'-P-C4' energy: -55.789 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -84.617 Dist. restrs. and SS energy: 1.054 (S_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: 87 Temperature: 1.100000 Total energy: -969.452453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.452453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.401209 (E_RNA) where: Base-Base interactions energy: -637.220 where: short stacking energy: -289.105 Base-Backbone interact. energy: -0.560 local terms energy: -334.621120 where: bonds (distance) C4'-P energy: -56.277 bonds (distance) P-C4' energy: -70.476 flat angles C4'-P-C4' energy: -75.815 flat angles P-C4'-P energy: -48.365 tors. eta vs tors. theta energy: -83.688 Dist. restrs. and SS energy: 2.949 (S_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: 87 Temperature: 1.150000 Total energy: -932.887405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.887405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.977097 (E_RNA) where: Base-Base interactions energy: -631.858 where: short stacking energy: -294.166 Base-Backbone interact. energy: -0.731 local terms energy: -301.387946 where: bonds (distance) C4'-P energy: -51.501 bonds (distance) P-C4' energy: -57.864 flat angles C4'-P-C4' energy: -70.387 flat angles P-C4'-P energy: -46.672 tors. eta vs tors. theta energy: -74.964 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -867.171805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.171805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.037473 (E_RNA) where: Base-Base interactions energy: -596.135 where: short stacking energy: -257.619 Base-Backbone interact. energy: -0.104 local terms energy: -272.798991 where: bonds (distance) C4'-P energy: -63.817 bonds (distance) P-C4' energy: -55.212 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -61.080 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -838.676592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.676592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.575990 (E_RNA) where: Base-Base interactions energy: -541.220 where: short stacking energy: -209.055 Base-Backbone interact. energy: -0.951 local terms energy: -300.405484 where: bonds (distance) C4'-P energy: -58.293 bonds (distance) P-C4' energy: -62.132 flat angles C4'-P-C4' energy: -72.818 flat angles P-C4'-P energy: -46.021 tors. eta vs tors. theta energy: -61.142 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. 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: -773.017929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.017929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.613951 (E_RNA) where: Base-Base interactions energy: -529.567 where: short stacking energy: -227.091 Base-Backbone interact. energy: -0.805 local terms energy: -245.241773 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -57.925 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -38.873 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 2.596 (S_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: 87 Temperature: 1.350000 Total energy: -688.715021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.715021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.732412 (E_RNA) where: Base-Base interactions energy: -463.199 where: short stacking energy: -182.331 Base-Backbone interact. energy: -0.415 local terms energy: -230.118961 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -63.898 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1220.849083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.849083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.723477 (E_RNA) where: Base-Base interactions energy: -854.128 where: short stacking energy: -345.421 Base-Backbone interact. energy: -1.446 local terms energy: -366.150370 where: bonds (distance) C4'-P energy: -79.636 bonds (distance) P-C4' energy: -68.060 flat angles C4'-P-C4' energy: -75.164 flat angles P-C4'-P energy: -47.589 tors. eta vs tors. theta energy: -95.701 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1152.566297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.566297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.537261 (E_RNA) where: Base-Base interactions energy: -790.235 where: short stacking energy: -347.691 Base-Backbone interact. energy: 0.638 local terms energy: -363.940437 where: bonds (distance) C4'-P energy: -59.054 bonds (distance) P-C4' energy: -73.321 flat angles C4'-P-C4' energy: -79.943 flat angles P-C4'-P energy: -46.472 tors. eta vs tors. theta energy: -105.152 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1159.260950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.260950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.660857 (E_RNA) where: Base-Base interactions energy: -823.745 where: short stacking energy: -345.630 Base-Backbone interact. energy: -0.852 local terms energy: -341.064216 where: bonds (distance) C4'-P energy: -57.817 bonds (distance) P-C4' energy: -70.985 flat angles C4'-P-C4' energy: -66.607 flat angles P-C4'-P energy: -44.790 tors. eta vs tors. theta energy: -100.865 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -985.671033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.671033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.522417 (E_RNA) where: Base-Base interactions energy: -666.709 where: short stacking energy: -288.640 Base-Backbone interact. energy: -2.721 local terms energy: -318.092259 where: bonds (distance) C4'-P energy: -67.061 bonds (distance) P-C4' energy: -65.247 flat angles C4'-P-C4' energy: -72.095 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -78.014 Dist. restrs. and SS energy: 1.851 (S_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: 88 Temperature: 1.100000 Total energy: -978.228900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.228900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.246225 (E_RNA) where: Base-Base interactions energy: -674.869 where: short stacking energy: -296.638 Base-Backbone interact. energy: -1.659 local terms energy: -302.719009 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -63.263 flat angles C4'-P-C4' energy: -67.894 flat angles P-C4'-P energy: -42.781 tors. eta vs tors. theta energy: -79.540 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -931.850617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.850617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.563756 (E_RNA) where: Base-Base interactions energy: -621.066 where: short stacking energy: -264.348 Base-Backbone interact. energy: -0.711 local terms energy: -312.786062 where: bonds (distance) C4'-P energy: -68.063 bonds (distance) P-C4' energy: -58.429 flat angles C4'-P-C4' energy: -70.847 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -75.718 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -876.927067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.927067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.940362 (E_RNA) where: Base-Base interactions energy: -599.660 where: short stacking energy: -246.390 Base-Backbone interact. energy: -2.511 local terms energy: -275.769499 where: bonds (distance) C4'-P energy: -51.236 bonds (distance) P-C4' energy: -66.908 flat angles C4'-P-C4' energy: -62.796 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -57.114 Dist. restrs. and SS energy: 1.013 (S_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: 88 Temperature: 1.250000 Total energy: -857.898391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.898391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.409496 (E_RNA) where: Base-Base interactions energy: -567.319 where: short stacking energy: -241.101 Base-Backbone interact. energy: -1.505 local terms energy: -291.585256 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -57.017 flat angles C4'-P-C4' energy: -65.469 flat angles P-C4'-P energy: -41.215 tors. eta vs tors. theta energy: -74.296 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. 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: -808.154149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.154149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.223580 (E_RNA) where: Base-Base interactions energy: -514.074 where: short stacking energy: -222.960 Base-Backbone interact. energy: -0.800 local terms energy: -294.349623 where: bonds (distance) C4'-P energy: -64.446 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -71.658 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -63.869 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -705.133266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.133266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.195296 (E_RNA) where: Base-Base interactions energy: -459.835 where: short stacking energy: -201.101 Base-Backbone interact. energy: 0.577 local terms energy: -249.936696 where: bonds (distance) C4'-P energy: -54.962 bonds (distance) P-C4' energy: -61.359 flat angles C4'-P-C4' energy: -66.769 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -41.584 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1228.097328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.097328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.171904 (E_RNA) where: Base-Base interactions energy: -849.212 where: short stacking energy: -341.347 Base-Backbone interact. energy: -0.940 local terms energy: -380.019417 where: bonds (distance) C4'-P energy: -67.790 bonds (distance) P-C4' energy: -72.542 flat angles C4'-P-C4' energy: -76.134 flat angles P-C4'-P energy: -58.531 tors. eta vs tors. theta energy: -105.022 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1161.361949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.361949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.463710 (E_RNA) where: Base-Base interactions energy: -791.756 where: short stacking energy: -347.077 Base-Backbone interact. energy: -0.505 local terms energy: -369.202162 where: bonds (distance) C4'-P energy: -68.579 bonds (distance) P-C4' energy: -77.121 flat angles C4'-P-C4' energy: -75.081 flat angles P-C4'-P energy: -48.145 tors. eta vs tors. theta energy: -100.276 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1177.065742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.065742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.059788 (E_RNA) where: Base-Base interactions energy: -813.188 where: short stacking energy: -315.115 Base-Backbone interact. energy: -1.689 local terms energy: -363.182297 where: bonds (distance) C4'-P energy: -62.223 bonds (distance) P-C4' energy: -67.746 flat angles C4'-P-C4' energy: -81.241 flat angles P-C4'-P energy: -51.670 tors. eta vs tors. theta energy: -100.302 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -975.933759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.933759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.885428 (E_RNA) where: Base-Base interactions energy: -650.431 where: short stacking energy: -282.295 Base-Backbone interact. energy: -1.142 local terms energy: -327.312324 where: bonds (distance) C4'-P energy: -63.399 bonds (distance) P-C4' energy: -68.234 flat angles C4'-P-C4' energy: -76.652 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -77.914 Dist. restrs. and SS energy: 2.952 (S_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: 89 Temperature: 1.100000 Total energy: -944.907056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.907056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.144709 (E_RNA) where: Base-Base interactions energy: -655.705 where: short stacking energy: -263.728 Base-Backbone interact. energy: -0.084 local terms energy: -291.355058 where: bonds (distance) C4'-P energy: -61.679 bonds (distance) P-C4' energy: -59.229 flat angles C4'-P-C4' energy: -63.160 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -66.223 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -926.334335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.334335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.359526 (E_RNA) where: Base-Base interactions energy: -620.445 where: short stacking energy: -256.283 Base-Backbone interact. energy: -1.533 local terms energy: -308.381169 where: bonds (distance) C4'-P energy: -59.612 bonds (distance) P-C4' energy: -58.854 flat angles C4'-P-C4' energy: -69.271 flat angles P-C4'-P energy: -46.664 tors. eta vs tors. theta energy: -73.979 Dist. restrs. and SS energy: 4.025 (S_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: -875.872829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.872829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.826145 (E_RNA) where: Base-Base interactions energy: -601.239 where: short stacking energy: -253.109 Base-Backbone interact. energy: 1.195 local terms energy: -276.782248 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -54.484 flat angles C4'-P-C4' energy: -66.998 flat angles P-C4'-P energy: -42.618 tors. eta vs tors. theta energy: -69.659 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -838.957339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.957339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.867427 (E_RNA) where: Base-Base interactions energy: -575.678 where: short stacking energy: -249.941 Base-Backbone interact. energy: 2.271 local terms energy: -269.460023 where: bonds (distance) C4'-P energy: -51.423 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -69.832 flat angles P-C4'-P energy: -45.109 tors. eta vs tors. theta energy: -65.279 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. 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: -792.190378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.190378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.272613 (E_RNA) where: Base-Base interactions energy: -546.887 where: short stacking energy: -240.144 Base-Backbone interact. energy: 5.182 local terms energy: -251.567096 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -62.775 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -58.406 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -706.184303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.184303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.635633 (E_RNA) where: Base-Base interactions energy: -471.899 where: short stacking energy: -199.813 Base-Backbone interact. energy: 0.043 local terms energy: -237.780081 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -62.833 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1221.498116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.498116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.324580 (E_RNA) where: Base-Base interactions energy: -847.698 where: short stacking energy: -354.916 Base-Backbone interact. energy: -1.496 local terms energy: -373.131040 where: bonds (distance) C4'-P energy: -72.783 bonds (distance) P-C4' energy: -64.809 flat angles C4'-P-C4' energy: -76.802 flat angles P-C4'-P energy: -58.503 tors. eta vs tors. theta energy: -100.234 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1169.444748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.444748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.243381 (E_RNA) where: Base-Base interactions energy: -799.689 where: short stacking energy: -346.045 Base-Backbone interact. energy: 2.929 local terms energy: -373.484252 where: bonds (distance) C4'-P energy: -65.335 bonds (distance) P-C4' energy: -68.158 flat angles C4'-P-C4' energy: -79.115 flat angles P-C4'-P energy: -55.528 tors. eta vs tors. theta energy: -105.349 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1198.614665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.614665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.068180 (E_RNA) where: Base-Base interactions energy: -844.765 where: short stacking energy: -347.801 Base-Backbone interact. energy: 2.215 local terms energy: -356.518697 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -71.522 flat angles C4'-P-C4' energy: -77.861 flat angles P-C4'-P energy: -59.079 tors. eta vs tors. theta energy: -100.091 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1008.370213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.370213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.268373 (E_RNA) where: Base-Base interactions energy: -664.364 where: short stacking energy: -302.754 Base-Backbone interact. energy: -0.793 local terms energy: -345.111221 where: bonds (distance) C4'-P energy: -64.825 bonds (distance) P-C4' energy: -79.568 flat angles C4'-P-C4' energy: -74.396 flat angles P-C4'-P energy: -41.959 tors. eta vs tors. theta energy: -84.364 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -961.367344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.367344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.634808 (E_RNA) where: Base-Base interactions energy: -638.003 where: short stacking energy: -276.662 Base-Backbone interact. energy: 3.668 local terms energy: -329.299182 where: bonds (distance) C4'-P energy: -75.538 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -76.724 flat angles P-C4'-P energy: -49.798 tors. eta vs tors. theta energy: -75.428 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -886.583353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.583353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.766077 (E_RNA) where: Base-Base interactions energy: -618.141 where: short stacking energy: -241.513 Base-Backbone interact. energy: -0.442 local terms energy: -273.182451 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -55.233 flat angles C4'-P-C4' energy: -61.363 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -67.115 Dist. restrs. and SS energy: 5.183 (S_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: 90 Temperature: 1.200000 Total energy: -857.294616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.294616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.615150 (E_RNA) where: Base-Base interactions energy: -582.098 where: short stacking energy: -247.701 Base-Backbone interact. energy: -0.450 local terms energy: -279.066825 where: bonds (distance) C4'-P energy: -59.323 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -59.446 flat angles P-C4'-P energy: -52.279 tors. eta vs tors. theta energy: -59.795 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -835.409216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.409216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.640778 (E_RNA) where: Base-Base interactions energy: -567.357 where: short stacking energy: -238.122 Base-Backbone interact. energy: 1.112 local terms energy: -270.395819 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -54.525 flat angles C4'-P-C4' energy: -59.503 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -67.991 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -822.089814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.089814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.380488 (E_RNA) where: Base-Base interactions energy: -545.809 where: short stacking energy: -246.484 Base-Backbone interact. energy: -1.379 local terms energy: -277.192874 where: bonds (distance) C4'-P energy: -60.171 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -44.802 tors. eta vs tors. theta energy: -63.456 Dist. restrs. and SS energy: 2.291 (S_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: 90 Temperature: 1.350000 Total energy: -695.351887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.351887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.774924 (E_RNA) where: Base-Base interactions energy: -452.675 where: short stacking energy: -192.444 Base-Backbone interact. energy: -0.780 local terms energy: -243.319997 where: bonds (distance) C4'-P energy: -54.949 bonds (distance) P-C4' energy: -58.732 flat angles C4'-P-C4' energy: -58.254 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. 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: -1198.527833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.527833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.313245 (E_RNA) where: Base-Base interactions energy: -835.799 where: short stacking energy: -326.223 Base-Backbone interact. energy: -0.180 local terms energy: -364.334100 where: bonds (distance) C4'-P energy: -67.565 bonds (distance) P-C4' energy: -73.951 flat angles C4'-P-C4' energy: -78.709 flat angles P-C4'-P energy: -53.928 tors. eta vs tors. theta energy: -90.182 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1188.535018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.535018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.359814 (E_RNA) where: Base-Base interactions energy: -819.106 where: short stacking energy: -347.092 Base-Backbone interact. energy: -0.825 local terms energy: -369.428699 where: bonds (distance) C4'-P energy: -75.538 bonds (distance) P-C4' energy: -65.055 flat angles C4'-P-C4' energy: -69.459 flat angles P-C4'-P energy: -57.747 tors. eta vs tors. theta energy: -101.629 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1165.315583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.315583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.252896 (E_RNA) where: Base-Base interactions energy: -804.611 where: short stacking energy: -345.125 Base-Backbone interact. energy: -1.675 local terms energy: -359.966808 where: bonds (distance) C4'-P energy: -73.434 bonds (distance) P-C4' energy: -59.450 flat angles C4'-P-C4' energy: -69.060 flat angles P-C4'-P energy: -54.189 tors. eta vs tors. theta energy: -103.833 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1020.901187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.901187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.425284 (E_RNA) where: Base-Base interactions energy: -683.016 where: short stacking energy: -295.916 Base-Backbone interact. energy: -2.201 local terms energy: -339.208845 where: bonds (distance) C4'-P energy: -66.888 bonds (distance) P-C4' energy: -72.979 flat angles C4'-P-C4' energy: -75.543 flat angles P-C4'-P energy: -41.037 tors. eta vs tors. theta energy: -82.762 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. 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: -949.201770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.201770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.765230 (E_RNA) where: Base-Base interactions energy: -620.918 where: short stacking energy: -274.551 Base-Backbone interact. energy: 1.623 local terms energy: -330.470669 where: bonds (distance) C4'-P energy: -66.812 bonds (distance) P-C4' energy: -71.074 flat angles C4'-P-C4' energy: -76.571 flat angles P-C4'-P energy: -41.624 tors. eta vs tors. theta energy: -74.391 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -896.845086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.845086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.534795 (E_RNA) where: Base-Base interactions energy: -576.354 where: short stacking energy: -219.551 Base-Backbone interact. energy: -1.106 local terms energy: -322.074586 where: bonds (distance) C4'-P energy: -65.080 bonds (distance) P-C4' energy: -70.168 flat angles C4'-P-C4' energy: -68.559 flat angles P-C4'-P energy: -47.203 tors. eta vs tors. theta energy: -71.065 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -835.672274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.672274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.584163 (E_RNA) where: Base-Base interactions energy: -562.872 where: short stacking energy: -242.897 Base-Backbone interact. energy: 0.804 local terms energy: -274.515946 where: bonds (distance) C4'-P energy: -68.569 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -67.192 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -814.218417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.218417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.066692 (E_RNA) where: Base-Base interactions energy: -535.022 where: short stacking energy: -227.702 Base-Backbone interact. energy: -1.359 local terms energy: -278.685734 where: bonds (distance) C4'-P energy: -63.906 bonds (distance) P-C4' energy: -58.148 flat angles C4'-P-C4' energy: -58.337 flat angles P-C4'-P energy: -44.244 tors. eta vs tors. theta energy: -54.051 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. 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: -788.562099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.562099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.375985 (E_RNA) where: Base-Base interactions energy: -530.291 where: short stacking energy: -220.655 Base-Backbone interact. energy: -0.690 local terms energy: -264.394721 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -63.080 flat angles P-C4'-P energy: -41.744 tors. eta vs tors. theta energy: -65.233 Dist. restrs. and SS energy: 6.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -696.647964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.647964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.338578 (E_RNA) where: Base-Base interactions energy: -444.359 where: short stacking energy: -188.903 Base-Backbone interact. energy: -0.079 local terms energy: -255.901068 where: bonds (distance) C4'-P energy: -64.209 bonds (distance) P-C4' energy: -57.261 flat angles C4'-P-C4' energy: -62.576 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. 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: -1200.848979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.848979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.978912 (E_RNA) where: Base-Base interactions energy: -829.413 where: short stacking energy: -334.596 Base-Backbone interact. energy: 0.427 local terms energy: -372.992368 where: bonds (distance) C4'-P energy: -61.820 bonds (distance) P-C4' energy: -73.941 flat angles C4'-P-C4' energy: -73.862 flat angles P-C4'-P energy: -57.491 tors. eta vs tors. theta energy: -105.878 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1217.831572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.831572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.584146 (E_RNA) where: Base-Base interactions energy: -838.819 where: short stacking energy: -365.197 Base-Backbone interact. energy: -1.148 local terms energy: -378.617447 where: bonds (distance) C4'-P energy: -65.204 bonds (distance) P-C4' energy: -72.103 flat angles C4'-P-C4' energy: -79.396 flat angles P-C4'-P energy: -55.709 tors. eta vs tors. theta energy: -106.206 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1127.739914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.739914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.239931 (E_RNA) where: Base-Base interactions energy: -781.085 where: short stacking energy: -328.735 Base-Backbone interact. energy: -3.702 local terms energy: -343.453113 where: bonds (distance) C4'-P energy: -65.871 bonds (distance) P-C4' energy: -57.587 flat angles C4'-P-C4' energy: -73.594 flat angles P-C4'-P energy: -52.245 tors. eta vs tors. theta energy: -94.156 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -976.755964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.755964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.805290 (E_RNA) where: Base-Base interactions energy: -663.109 where: short stacking energy: -295.155 Base-Backbone interact. energy: -0.220 local terms energy: -314.476825 where: bonds (distance) C4'-P energy: -64.643 bonds (distance) P-C4' energy: -56.080 flat angles C4'-P-C4' energy: -73.739 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -85.556 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. 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: -963.160653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.160653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.863798 (E_RNA) where: Base-Base interactions energy: -647.491 where: short stacking energy: -267.107 Base-Backbone interact. energy: -0.749 local terms energy: -318.624331 where: bonds (distance) C4'-P energy: -65.914 bonds (distance) P-C4' energy: -60.178 flat angles C4'-P-C4' energy: -68.729 flat angles P-C4'-P energy: -49.905 tors. eta vs tors. theta energy: -73.898 Dist. restrs. and SS energy: 3.703 (S_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: 92 Temperature: 1.150000 Total energy: -882.505997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.505997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.016683 (E_RNA) where: Base-Base interactions energy: -600.680 where: short stacking energy: -261.970 Base-Backbone interact. energy: -0.783 local terms energy: -282.553339 where: bonds (distance) C4'-P energy: -50.569 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -72.543 flat angles P-C4'-P energy: -44.097 tors. eta vs tors. theta energy: -62.583 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. 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: -876.231501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.231501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.094926 (E_RNA) where: Base-Base interactions energy: -605.060 where: short stacking energy: -263.628 Base-Backbone interact. energy: -2.096 local terms energy: -270.939320 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -60.787 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -45.093 tors. eta vs tors. theta energy: -67.341 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -865.578561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.578561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.110999 (E_RNA) where: Base-Base interactions energy: -608.349 where: short stacking energy: -235.227 Base-Backbone interact. energy: 4.331 local terms energy: -268.093585 where: bonds (distance) C4'-P energy: -57.636 bonds (distance) P-C4' energy: -58.794 flat angles C4'-P-C4' energy: -51.142 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -58.952 Dist. restrs. and SS energy: 6.532 (S_DIST_RNA) chem. 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: -788.092228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.092228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.249754 (E_RNA) where: Base-Base interactions energy: -530.724 where: short stacking energy: -235.627 Base-Backbone interact. energy: 3.351 local terms energy: -264.876357 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -54.640 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -46.476 tors. eta vs tors. theta energy: -64.912 Dist. restrs. and SS energy: 4.158 (S_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: 92 Temperature: 1.350000 Total energy: -641.089066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.089066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.487298 (E_RNA) where: Base-Base interactions energy: -419.856 where: short stacking energy: -156.056 Base-Backbone interact. energy: -1.081 local terms energy: -223.550633 where: bonds (distance) C4'-P energy: -51.770 bonds (distance) P-C4' energy: -60.651 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. 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: -1210.884732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.884732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.554398 (E_RNA) where: Base-Base interactions energy: -839.754 where: short stacking energy: -356.052 Base-Backbone interact. energy: 1.698 local terms energy: -374.498634 where: bonds (distance) C4'-P energy: -69.807 bonds (distance) P-C4' energy: -63.932 flat angles C4'-P-C4' energy: -74.573 flat angles P-C4'-P energy: -59.056 tors. eta vs tors. theta energy: -107.131 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1194.423171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.423171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.004999 (E_RNA) where: Base-Base interactions energy: -829.923 where: short stacking energy: -343.075 Base-Backbone interact. energy: -0.891 local terms energy: -370.190764 where: bonds (distance) C4'-P energy: -63.414 bonds (distance) P-C4' energy: -77.852 flat angles C4'-P-C4' energy: -71.851 flat angles P-C4'-P energy: -57.930 tors. eta vs tors. theta energy: -99.144 Dist. restrs. and SS energy: 6.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1124.473370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.473370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.907985 (E_RNA) where: Base-Base interactions energy: -774.943 where: short stacking energy: -334.317 Base-Backbone interact. energy: -1.026 local terms energy: -348.938678 where: bonds (distance) C4'-P energy: -59.918 bonds (distance) P-C4' energy: -64.392 flat angles C4'-P-C4' energy: -74.929 flat angles P-C4'-P energy: -49.044 tors. eta vs tors. theta energy: -100.655 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1012.296612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.296612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.780773 (E_RNA) where: Base-Base interactions energy: -672.118 where: short stacking energy: -309.711 Base-Backbone interact. energy: -1.222 local terms energy: -343.439940 where: bonds (distance) C4'-P energy: -55.842 bonds (distance) P-C4' energy: -70.185 flat angles C4'-P-C4' energy: -81.453 flat angles P-C4'-P energy: -50.434 tors. eta vs tors. theta energy: -85.525 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -928.613672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.613672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.656675 (E_RNA) where: Base-Base interactions energy: -614.488 where: short stacking energy: -273.732 Base-Backbone interact. energy: -1.189 local terms energy: -313.979786 where: bonds (distance) C4'-P energy: -57.257 bonds (distance) P-C4' energy: -58.743 flat angles C4'-P-C4' energy: -77.712 flat angles P-C4'-P energy: -44.316 tors. eta vs tors. theta energy: -75.951 Dist. restrs. and SS energy: 1.043 (S_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: 93 Temperature: 1.150000 Total energy: -868.819654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.819654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.627496 (E_RNA) where: Base-Base interactions energy: -597.198 where: short stacking energy: -254.165 Base-Backbone interact. energy: -2.099 local terms energy: -271.330172 where: bonds (distance) C4'-P energy: -51.108 bonds (distance) P-C4' energy: -62.325 flat angles C4'-P-C4' energy: -61.723 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -62.775 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -841.815772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.815772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.280792 (E_RNA) where: Base-Base interactions energy: -565.359 where: short stacking energy: -240.925 Base-Backbone interact. energy: -1.303 local terms energy: -276.618756 where: bonds (distance) C4'-P energy: -52.467 bonds (distance) P-C4' energy: -61.113 flat angles C4'-P-C4' energy: -59.610 flat angles P-C4'-P energy: -44.791 tors. eta vs tors. theta energy: -58.639 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -838.140693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.140693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.042209 (E_RNA) where: Base-Base interactions energy: -549.578 where: short stacking energy: -240.951 Base-Backbone interact. energy: 1.897 local terms energy: -292.361559 where: bonds (distance) C4'-P energy: -62.501 bonds (distance) P-C4' energy: -62.154 flat angles C4'-P-C4' energy: -60.132 flat angles P-C4'-P energy: -42.594 tors. eta vs tors. theta energy: -64.980 Dist. restrs. and SS energy: 1.902 (S_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: 93 Temperature: 1.300000 Total energy: -808.900663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.900663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.782743 (E_RNA) where: Base-Base interactions energy: -537.388 where: short stacking energy: -220.658 Base-Backbone interact. energy: 0.043 local terms energy: -272.437178 where: bonds (distance) C4'-P energy: -59.674 bonds (distance) P-C4' energy: -57.704 flat angles C4'-P-C4' energy: -57.617 flat angles P-C4'-P energy: -41.967 tors. eta vs tors. theta energy: -55.475 Dist. restrs. and SS energy: 0.882 (S_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: 93 Temperature: 1.350000 Total energy: -654.848632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.848632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.947063 (E_RNA) where: Base-Base interactions energy: -425.062 where: short stacking energy: -181.573 Base-Backbone interact. energy: 4.556 local terms energy: -242.441183 where: bonds (distance) C4'-P energy: -63.913 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -63.684 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 8.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1222.375928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.375928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.368568 (E_RNA) where: Base-Base interactions energy: -844.900 where: short stacking energy: -350.275 Base-Backbone interact. energy: -0.705 local terms energy: -377.764086 where: bonds (distance) C4'-P energy: -59.827 bonds (distance) P-C4' energy: -75.187 flat angles C4'-P-C4' energy: -85.447 flat angles P-C4'-P energy: -54.398 tors. eta vs tors. theta energy: -102.904 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1172.396046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.396046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.144057 (E_RNA) where: Base-Base interactions energy: -808.545 where: short stacking energy: -336.530 Base-Backbone interact. energy: -2.901 local terms energy: -361.697659 where: bonds (distance) C4'-P energy: -66.332 bonds (distance) P-C4' energy: -71.176 flat angles C4'-P-C4' energy: -75.953 flat angles P-C4'-P energy: -48.228 tors. eta vs tors. theta energy: -100.009 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1130.889919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.889919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.699904 (E_RNA) where: Base-Base interactions energy: -778.885 where: short stacking energy: -317.876 Base-Backbone interact. energy: -0.070 local terms energy: -352.744340 where: bonds (distance) C4'-P energy: -69.432 bonds (distance) P-C4' energy: -71.241 flat angles C4'-P-C4' energy: -76.207 flat angles P-C4'-P energy: -39.193 tors. eta vs tors. theta energy: -96.671 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1029.946913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.946913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.866186 (E_RNA) where: Base-Base interactions energy: -708.134 where: short stacking energy: -306.177 Base-Backbone interact. energy: 0.803 local terms energy: -327.535618 where: bonds (distance) C4'-P energy: -58.343 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -75.571 flat angles P-C4'-P energy: -48.760 tors. eta vs tors. theta energy: -91.443 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -958.960364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.960364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.198701 (E_RNA) where: Base-Base interactions energy: -658.354 where: short stacking energy: -277.679 Base-Backbone interact. energy: -1.564 local terms energy: -304.279939 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -64.090 flat angles C4'-P-C4' energy: -68.654 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -83.829 Dist. restrs. and SS energy: 5.238 (S_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: 94 Temperature: 1.150000 Total energy: -854.252780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.252780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.357341 (E_RNA) where: Base-Base interactions energy: -580.461 where: short stacking energy: -243.915 Base-Backbone interact. energy: 0.074 local terms energy: -279.970948 where: bonds (distance) C4'-P energy: -55.386 bonds (distance) P-C4' energy: -71.294 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -62.872 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. 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: -886.278159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.278159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.897187 (E_RNA) where: Base-Base interactions energy: -585.170 where: short stacking energy: -265.546 Base-Backbone interact. energy: -1.525 local terms energy: -304.202204 where: bonds (distance) C4'-P energy: -65.771 bonds (distance) P-C4' energy: -58.460 flat angles C4'-P-C4' energy: -70.734 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -75.689 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -804.229576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.229576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.702599 (E_RNA) where: Base-Base interactions energy: -530.216 where: short stacking energy: -249.540 Base-Backbone interact. energy: 0.895 local terms energy: -276.381804 where: bonds (distance) C4'-P energy: -57.787 bonds (distance) P-C4' energy: -58.429 flat angles C4'-P-C4' energy: -60.245 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -66.403 Dist. restrs. and SS energy: 1.473 (S_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: 94 Temperature: 1.300000 Total energy: -780.201255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.201255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.014323 (E_RNA) where: Base-Base interactions energy: -541.719 where: short stacking energy: -223.340 Base-Backbone interact. energy: -1.037 local terms energy: -238.258682 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -49.900 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -680.051859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.051859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.102577 (E_RNA) where: Base-Base interactions energy: -457.838 where: short stacking energy: -206.290 Base-Backbone interact. energy: -1.218 local terms energy: -225.046757 where: bonds (distance) C4'-P energy: -51.448 bonds (distance) P-C4' energy: -55.869 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1220.085853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.085853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.180649 (E_RNA) where: Base-Base interactions energy: -829.552 where: short stacking energy: -341.623 Base-Backbone interact. energy: 1.211 local terms energy: -392.840051 where: bonds (distance) C4'-P energy: -67.888 bonds (distance) P-C4' energy: -78.973 flat angles C4'-P-C4' energy: -81.445 flat angles P-C4'-P energy: -59.509 tors. eta vs tors. theta energy: -105.024 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1183.468164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.468164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.231586 (E_RNA) where: Base-Base interactions energy: -823.684 where: short stacking energy: -339.063 Base-Backbone interact. energy: -1.825 local terms energy: -358.723189 where: bonds (distance) C4'-P energy: -71.704 bonds (distance) P-C4' energy: -65.355 flat angles C4'-P-C4' energy: -67.047 flat angles P-C4'-P energy: -55.293 tors. eta vs tors. theta energy: -99.325 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1131.755205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.755205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.401316 (E_RNA) where: Base-Base interactions energy: -789.757 where: short stacking energy: -331.003 Base-Backbone interact. energy: -2.879 local terms energy: -339.765225 where: bonds (distance) C4'-P energy: -62.937 bonds (distance) P-C4' energy: -65.189 flat angles C4'-P-C4' energy: -64.741 flat angles P-C4'-P energy: -61.885 tors. eta vs tors. theta energy: -85.013 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1027.094231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.094231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.920121 (E_RNA) where: Base-Base interactions energy: -702.852 where: short stacking energy: -303.647 Base-Backbone interact. energy: -1.917 local terms energy: -326.150720 where: bonds (distance) C4'-P energy: -63.705 bonds (distance) P-C4' energy: -58.609 flat angles C4'-P-C4' energy: -73.101 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -94.719 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -943.303571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.303571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.678979 (E_RNA) where: Base-Base interactions energy: -657.901 where: short stacking energy: -292.761 Base-Backbone interact. energy: -0.097 local terms energy: -290.681305 where: bonds (distance) C4'-P energy: -55.544 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -57.746 flat angles P-C4'-P energy: -43.357 tors. eta vs tors. theta energy: -79.435 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -906.438036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.438036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.247466 (E_RNA) where: Base-Base interactions energy: -591.501 where: short stacking energy: -264.357 Base-Backbone interact. energy: -3.077 local terms energy: -315.669044 where: bonds (distance) C4'-P energy: -56.624 bonds (distance) P-C4' energy: -71.613 flat angles C4'-P-C4' energy: -67.087 flat angles P-C4'-P energy: -47.641 tors. eta vs tors. theta energy: -72.704 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. 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: -872.293790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.293790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.472384 (E_RNA) where: Base-Base interactions energy: -579.253 where: short stacking energy: -241.895 Base-Backbone interact. energy: -1.657 local terms energy: -295.562769 where: bonds (distance) C4'-P energy: -63.407 bonds (distance) P-C4' energy: -56.866 flat angles C4'-P-C4' energy: -66.409 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -73.186 Dist. restrs. and SS energy: 4.179 (S_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: 95 Temperature: 1.250000 Total energy: -856.375348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.375348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.873367 (E_RNA) where: Base-Base interactions energy: -556.295 where: short stacking energy: -234.283 Base-Backbone interact. energy: -1.661 local terms energy: -301.917184 where: bonds (distance) C4'-P energy: -63.149 bonds (distance) P-C4' energy: -72.484 flat angles C4'-P-C4' energy: -61.448 flat angles P-C4'-P energy: -42.209 tors. eta vs tors. theta energy: -62.626 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -816.376813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.376813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.260558 (E_RNA) where: Base-Base interactions energy: -538.437 where: short stacking energy: -234.204 Base-Backbone interact. energy: 0.811 local terms energy: -279.634423 where: bonds (distance) C4'-P energy: -63.083 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -63.023 flat angles P-C4'-P energy: -49.830 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -688.171419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.171419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.199733 (E_RNA) where: Base-Base interactions energy: -459.966 where: short stacking energy: -187.434 Base-Backbone interact. energy: -3.322 local terms energy: -235.911992 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -53.311 flat angles C4'-P-C4' energy: -59.333 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 11.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1220.790657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.790657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.398275 (E_RNA) where: Base-Base interactions energy: -843.568 where: short stacking energy: -333.507 Base-Backbone interact. energy: -2.491 local terms energy: -376.339772 where: bonds (distance) C4'-P energy: -73.723 bonds (distance) P-C4' energy: -65.718 flat angles C4'-P-C4' energy: -78.475 flat angles P-C4'-P energy: -57.484 tors. eta vs tors. theta energy: -100.939 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1168.121750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.121750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.582960 (E_RNA) where: Base-Base interactions energy: -818.304 where: short stacking energy: -340.005 Base-Backbone interact. energy: -1.450 local terms energy: -354.829629 where: bonds (distance) C4'-P energy: -67.269 bonds (distance) P-C4' energy: -70.154 flat angles C4'-P-C4' energy: -75.861 flat angles P-C4'-P energy: -50.035 tors. eta vs tors. theta energy: -91.512 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1133.968186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.968186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.474641 (E_RNA) where: Base-Base interactions energy: -793.115 where: short stacking energy: -343.056 Base-Backbone interact. energy: -0.083 local terms energy: -341.276743 where: bonds (distance) C4'-P energy: -60.129 bonds (distance) P-C4' energy: -72.407 flat angles C4'-P-C4' energy: -65.594 flat angles P-C4'-P energy: -44.292 tors. eta vs tors. theta energy: -98.854 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1050.850798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.850798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.754249 (E_RNA) where: Base-Base interactions energy: -725.052 where: short stacking energy: -339.209 Base-Backbone interact. energy: 0.032 local terms energy: -331.734306 where: bonds (distance) C4'-P energy: -54.462 bonds (distance) P-C4' energy: -60.534 flat angles C4'-P-C4' energy: -70.451 flat angles P-C4'-P energy: -49.200 tors. eta vs tors. theta energy: -97.088 Dist. restrs. and SS energy: 5.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -945.457819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.457819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.109434 (E_RNA) where: Base-Base interactions energy: -643.993 where: short stacking energy: -267.372 Base-Backbone interact. energy: -2.326 local terms energy: -299.790725 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -58.701 flat angles C4'-P-C4' energy: -68.698 flat angles P-C4'-P energy: -52.432 tors. eta vs tors. theta energy: -66.135 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -921.134833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.134833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.453793 (E_RNA) where: Base-Base interactions energy: -622.203 where: short stacking energy: -263.787 Base-Backbone interact. energy: 0.588 local terms energy: -304.838684 where: bonds (distance) C4'-P energy: -65.831 bonds (distance) P-C4' energy: -56.949 flat angles C4'-P-C4' energy: -62.718 flat angles P-C4'-P energy: -42.586 tors. eta vs tors. theta energy: -76.754 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. 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: -902.084919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.084919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.801141 (E_RNA) where: Base-Base interactions energy: -606.893 where: short stacking energy: -261.253 Base-Backbone interact. energy: -1.286 local terms energy: -295.622787 where: bonds (distance) C4'-P energy: -68.880 bonds (distance) P-C4' energy: -57.182 flat angles C4'-P-C4' energy: -56.522 flat angles P-C4'-P energy: -42.253 tors. eta vs tors. theta energy: -70.785 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -807.400676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.400676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.887510 (E_RNA) where: Base-Base interactions energy: -544.094 where: short stacking energy: -233.054 Base-Backbone interact. energy: 1.160 local terms energy: -268.953697 where: bonds (distance) C4'-P energy: -54.472 bonds (distance) P-C4' energy: -56.186 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -47.411 tors. eta vs tors. theta energy: -59.207 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -785.263004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.263004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.061458 (E_RNA) where: Base-Base interactions energy: -551.434 where: short stacking energy: -232.671 Base-Backbone interact. energy: 3.831 local terms energy: -238.458354 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -57.926 flat angles C4'-P-C4' energy: -57.745 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.798 (S_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: 96 Temperature: 1.350000 Total energy: -682.841194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.841194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.696515 (E_RNA) where: Base-Base interactions energy: -449.240 where: short stacking energy: -185.492 Base-Backbone interact. energy: 4.198 local terms energy: -239.654148 where: bonds (distance) C4'-P energy: -59.557 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -59.524 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1224.348147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.348147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.266827 (E_RNA) where: Base-Base interactions energy: -869.579 where: short stacking energy: -336.017 Base-Backbone interact. energy: -0.090 local terms energy: -355.597977 where: bonds (distance) C4'-P energy: -64.471 bonds (distance) P-C4' energy: -62.849 flat angles C4'-P-C4' energy: -77.039 flat angles P-C4'-P energy: -53.601 tors. eta vs tors. theta energy: -97.638 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1183.402061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.402061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.932371 (E_RNA) where: Base-Base interactions energy: -828.639 where: short stacking energy: -333.838 Base-Backbone interact. energy: -1.525 local terms energy: -357.768622 where: bonds (distance) C4'-P energy: -67.085 bonds (distance) P-C4' energy: -76.492 flat angles C4'-P-C4' energy: -68.048 flat angles P-C4'-P energy: -52.280 tors. eta vs tors. theta energy: -93.864 Dist. restrs. and SS energy: 4.530 (S_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: -1138.501799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.501799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.996292 (E_RNA) where: Base-Base interactions energy: -799.676 where: short stacking energy: -318.538 Base-Backbone interact. energy: -2.697 local terms energy: -337.623452 where: bonds (distance) C4'-P energy: -70.108 bonds (distance) P-C4' energy: -66.278 flat angles C4'-P-C4' energy: -69.090 flat angles P-C4'-P energy: -47.029 tors. eta vs tors. theta energy: -85.119 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1037.630431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.630431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.480567 (E_RNA) where: Base-Base interactions energy: -701.304 where: short stacking energy: -309.285 Base-Backbone interact. energy: 1.178 local terms energy: -341.354474 where: bonds (distance) C4'-P energy: -66.253 bonds (distance) P-C4' energy: -64.522 flat angles C4'-P-C4' energy: -71.706 flat angles P-C4'-P energy: -44.375 tors. eta vs tors. theta energy: -94.498 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -948.913751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.913751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.380235 (E_RNA) where: Base-Base interactions energy: -648.160 where: short stacking energy: -265.954 Base-Backbone interact. energy: -1.936 local terms energy: -300.283465 where: bonds (distance) C4'-P energy: -52.447 bonds (distance) P-C4' energy: -63.724 flat angles C4'-P-C4' energy: -80.778 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -67.891 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -953.518139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.518139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.737053 (E_RNA) where: Base-Base interactions energy: -652.907 where: short stacking energy: -273.009 Base-Backbone interact. energy: -0.252 local terms energy: -305.577745 where: bonds (distance) C4'-P energy: -63.920 bonds (distance) P-C4' energy: -63.124 flat angles C4'-P-C4' energy: -59.619 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -78.983 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. 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: -829.895494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.895494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.931013 (E_RNA) where: Base-Base interactions energy: -571.479 where: short stacking energy: -239.640 Base-Backbone interact. energy: 0.912 local terms energy: -260.364565 where: bonds (distance) C4'-P energy: -53.225 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -61.459 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -60.152 Dist. restrs. and SS energy: 1.036 (S_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: 97 Temperature: 1.250000 Total energy: -794.916756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.916756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.446041 (E_RNA) where: Base-Base interactions energy: -528.995 where: short stacking energy: -237.006 Base-Backbone interact. energy: -2.708 local terms energy: -263.743369 where: bonds (distance) C4'-P energy: -56.299 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -59.282 flat angles P-C4'-P energy: -40.826 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -786.597425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.597425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.120982 (E_RNA) where: Base-Base interactions energy: -532.650 where: short stacking energy: -213.256 Base-Backbone interact. energy: -0.533 local terms energy: -254.938194 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -57.765 flat angles P-C4'-P energy: -43.263 tors. eta vs tors. theta energy: -54.456 Dist. restrs. and SS energy: 1.524 (S_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: 97 Temperature: 1.350000 Total energy: -684.382945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.382945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.808192 (E_RNA) where: Base-Base interactions energy: -432.583 where: short stacking energy: -178.180 Base-Backbone interact. energy: -1.147 local terms energy: -257.078533 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -68.560 flat angles C4'-P-C4' energy: -60.838 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -34.641 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. 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: -1211.192935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.192935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.531037 (E_RNA) where: Base-Base interactions energy: -848.671 where: short stacking energy: -332.759 Base-Backbone interact. energy: -1.999 local terms energy: -361.860757 where: bonds (distance) C4'-P energy: -67.131 bonds (distance) P-C4' energy: -71.766 flat angles C4'-P-C4' energy: -75.563 flat angles P-C4'-P energy: -45.414 tors. eta vs tors. theta energy: -101.987 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1222.861159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.861159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.253664 (E_RNA) where: Base-Base interactions energy: -854.781 where: short stacking energy: -347.038 Base-Backbone interact. energy: -0.733 local terms energy: -368.739649 where: bonds (distance) C4'-P energy: -64.929 bonds (distance) P-C4' energy: -72.895 flat angles C4'-P-C4' energy: -73.619 flat angles P-C4'-P energy: -53.126 tors. eta vs tors. theta energy: -104.172 Dist. restrs. and SS energy: 1.393 (S_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: -1151.110054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.110054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.611061 (E_RNA) where: Base-Base interactions energy: -795.691 where: short stacking energy: -337.443 Base-Backbone interact. energy: -1.219 local terms energy: -355.701703 where: bonds (distance) C4'-P energy: -61.772 bonds (distance) P-C4' energy: -67.142 flat angles C4'-P-C4' energy: -75.052 flat angles P-C4'-P energy: -60.265 tors. eta vs tors. theta energy: -91.471 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1014.860997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.860997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.008679 (E_RNA) where: Base-Base interactions energy: -692.292 where: short stacking energy: -293.706 Base-Backbone interact. energy: -1.787 local terms energy: -323.929697 where: bonds (distance) C4'-P energy: -59.096 bonds (distance) P-C4' energy: -63.596 flat angles C4'-P-C4' energy: -77.568 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -79.895 Dist. restrs. and SS energy: 3.148 (S_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: 98 Temperature: 1.100000 Total energy: -934.384618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.384618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.576525 (E_RNA) where: Base-Base interactions energy: -625.876 where: short stacking energy: -266.376 Base-Backbone interact. energy: -1.163 local terms energy: -308.537805 where: bonds (distance) C4'-P energy: -64.737 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -72.196 flat angles P-C4'-P energy: -45.020 tors. eta vs tors. theta energy: -71.305 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -903.130971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.130971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.257166 (E_RNA) where: Base-Base interactions energy: -611.834 where: short stacking energy: -266.942 Base-Backbone interact. energy: 0.085 local terms energy: -292.507641 where: bonds (distance) C4'-P energy: -57.198 bonds (distance) P-C4' energy: -57.173 flat angles C4'-P-C4' energy: -62.205 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -73.959 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -854.003757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.003757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.966575 (E_RNA) where: Base-Base interactions energy: -585.082 where: short stacking energy: -245.316 Base-Backbone interact. energy: -4.739 local terms energy: -265.145695 where: bonds (distance) C4'-P energy: -59.812 bonds (distance) P-C4' energy: -54.433 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -59.454 Dist. restrs. and SS energy: 0.963 (S_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: 98 Temperature: 1.250000 Total energy: -806.354249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.354249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.716712 (E_RNA) where: Base-Base interactions energy: -534.327 where: short stacking energy: -228.720 Base-Backbone interact. energy: -1.823 local terms energy: -271.565945 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -75.370 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -54.859 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -804.101066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.101066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.449958 (E_RNA) where: Base-Base interactions energy: -526.467 where: short stacking energy: -214.142 Base-Backbone interact. energy: 2.589 local terms energy: -283.571567 where: bonds (distance) C4'-P energy: -57.937 bonds (distance) P-C4' energy: -62.827 flat angles C4'-P-C4' energy: -63.817 flat angles P-C4'-P energy: -48.177 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 3.349 (S_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: 98 Temperature: 1.350000 Total energy: -701.892782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.892782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.028837 (E_RNA) where: Base-Base interactions energy: -456.180 where: short stacking energy: -185.041 Base-Backbone interact. energy: -0.242 local terms energy: -246.606697 where: bonds (distance) C4'-P energy: -57.098 bonds (distance) P-C4' energy: -62.410 flat angles C4'-P-C4' energy: -62.511 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. 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: -1217.634022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.634022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.275681 (E_RNA) where: Base-Base interactions energy: -840.143 where: short stacking energy: -353.423 Base-Backbone interact. energy: -0.315 local terms energy: -377.818204 where: bonds (distance) C4'-P energy: -72.687 bonds (distance) P-C4' energy: -76.216 flat angles C4'-P-C4' energy: -84.452 flat angles P-C4'-P energy: -51.524 tors. eta vs tors. theta energy: -92.940 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1212.663869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.663869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.560856 (E_RNA) where: Base-Base interactions energy: -843.779 where: short stacking energy: -343.264 Base-Backbone interact. energy: 0.286 local terms energy: -371.067582 where: bonds (distance) C4'-P energy: -65.023 bonds (distance) P-C4' energy: -64.383 flat angles C4'-P-C4' energy: -79.672 flat angles P-C4'-P energy: -57.078 tors. eta vs tors. theta energy: -104.912 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1130.762534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.762534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.261412 (E_RNA) where: Base-Base interactions energy: -801.278 where: short stacking energy: -334.231 Base-Backbone interact. energy: -1.437 local terms energy: -333.546671 where: bonds (distance) C4'-P energy: -54.658 bonds (distance) P-C4' energy: -66.541 flat angles C4'-P-C4' energy: -72.118 flat angles P-C4'-P energy: -46.631 tors. eta vs tors. theta energy: -93.598 Dist. restrs. and SS energy: 5.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1041.088416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.088416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.033247 (E_RNA) where: Base-Base interactions energy: -710.476 where: short stacking energy: -312.751 Base-Backbone interact. energy: -1.644 local terms energy: -333.913369 where: bonds (distance) C4'-P energy: -71.630 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -73.584 flat angles P-C4'-P energy: -49.582 tors. eta vs tors. theta energy: -81.533 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -934.061148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.061148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.835006 (E_RNA) where: Base-Base interactions energy: -624.623 where: short stacking energy: -275.708 Base-Backbone interact. energy: -0.708 local terms energy: -313.504228 where: bonds (distance) C4'-P energy: -69.108 bonds (distance) P-C4' energy: -64.911 flat angles C4'-P-C4' energy: -64.150 flat angles P-C4'-P energy: -43.278 tors. eta vs tors. theta energy: -72.057 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -899.013616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.013616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.437628 (E_RNA) where: Base-Base interactions energy: -592.073 where: short stacking energy: -251.227 Base-Backbone interact. energy: -1.190 local terms energy: -309.174016 where: bonds (distance) C4'-P energy: -67.286 bonds (distance) P-C4' energy: -68.278 flat angles C4'-P-C4' energy: -67.644 flat angles P-C4'-P energy: -45.086 tors. eta vs tors. theta energy: -60.879 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. 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: -902.120987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.120987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.281569 (E_RNA) where: Base-Base interactions energy: -601.439 where: short stacking energy: -259.982 Base-Backbone interact. energy: -1.315 local terms energy: -300.528027 where: bonds (distance) C4'-P energy: -62.381 bonds (distance) P-C4' energy: -63.866 flat angles C4'-P-C4' energy: -74.173 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -62.658 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -824.807327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.807327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.019514 (E_RNA) where: Base-Base interactions energy: -547.291 where: short stacking energy: -219.076 Base-Backbone interact. energy: -0.059 local terms energy: -278.669459 where: bonds (distance) C4'-P energy: -62.460 bonds (distance) P-C4' energy: -56.875 flat angles C4'-P-C4' energy: -63.829 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -59.576 Dist. restrs. and SS energy: 1.212 (S_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: 99 Temperature: 1.300000 Total energy: -764.014769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.014769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.811864 (E_RNA) where: Base-Base interactions energy: -521.485 where: short stacking energy: -236.309 Base-Backbone interact. energy: -3.601 local terms energy: -239.726363 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -57.172 flat angles C4'-P-C4' energy: -54.124 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -693.883688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.883688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.236839 (E_RNA) where: Base-Base interactions energy: -473.543 where: short stacking energy: -183.894 Base-Backbone interact. energy: -0.845 local terms energy: -221.848948 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -57.327 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1247.189197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.189197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.474721 (E_RNA) where: Base-Base interactions energy: -880.525 where: short stacking energy: -369.983 Base-Backbone interact. energy: -1.784 local terms energy: -366.166250 where: bonds (distance) C4'-P energy: -68.870 bonds (distance) P-C4' energy: -63.715 flat angles C4'-P-C4' energy: -76.569 flat angles P-C4'-P energy: -50.872 tors. eta vs tors. theta energy: -106.141 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1196.759467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.759467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.718774 (E_RNA) where: Base-Base interactions energy: -839.227 where: short stacking energy: -332.156 Base-Backbone interact. energy: 1.776 local terms energy: -361.267100 where: bonds (distance) C4'-P energy: -64.579 bonds (distance) P-C4' energy: -68.390 flat angles C4'-P-C4' energy: -77.883 flat angles P-C4'-P energy: -53.197 tors. eta vs tors. theta energy: -97.218 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1125.246612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.246612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.765626 (E_RNA) where: Base-Base interactions energy: -782.549 where: short stacking energy: -326.605 Base-Backbone interact. energy: -2.195 local terms energy: -346.020868 where: bonds (distance) C4'-P energy: -66.636 bonds (distance) P-C4' energy: -69.198 flat angles C4'-P-C4' energy: -68.876 flat angles P-C4'-P energy: -50.787 tors. eta vs tors. theta energy: -90.524 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -984.746201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.746201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.128407 (E_RNA) where: Base-Base interactions energy: -679.974 where: short stacking energy: -308.385 Base-Backbone interact. energy: 1.884 local terms energy: -310.037992 where: bonds (distance) C4'-P energy: -54.753 bonds (distance) P-C4' energy: -62.376 flat angles C4'-P-C4' energy: -69.581 flat angles P-C4'-P energy: -41.833 tors. eta vs tors. theta energy: -81.495 Dist. restrs. and SS energy: 3.382 (S_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: 100 Temperature: 1.100000 Total energy: -972.467336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.467336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.885288 (E_RNA) where: Base-Base interactions energy: -661.616 where: short stacking energy: -293.502 Base-Backbone interact. energy: 4.178 local terms energy: -318.447134 where: bonds (distance) C4'-P energy: -60.008 bonds (distance) P-C4' energy: -68.193 flat angles C4'-P-C4' energy: -69.571 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -79.153 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -891.671672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.671672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.653908 (E_RNA) where: Base-Base interactions energy: -599.508 where: short stacking energy: -252.473 Base-Backbone interact. energy: 1.084 local terms energy: -296.230474 where: bonds (distance) C4'-P energy: -57.548 bonds (distance) P-C4' energy: -67.425 flat angles C4'-P-C4' energy: -68.481 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -65.326 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -874.027597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.027597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.847888 (E_RNA) where: Base-Base interactions energy: -585.234 where: short stacking energy: -247.810 Base-Backbone interact. energy: -2.328 local terms energy: -287.286527 where: bonds (distance) C4'-P energy: -54.895 bonds (distance) P-C4' energy: -66.077 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -42.668 tors. eta vs tors. theta energy: -65.948 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -853.313477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.313477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.912280 (E_RNA) where: Base-Base interactions energy: -561.971 where: short stacking energy: -236.014 Base-Backbone interact. energy: 1.728 local terms energy: -294.669578 where: bonds (distance) C4'-P energy: -62.636 bonds (distance) P-C4' energy: -73.511 flat angles C4'-P-C4' energy: -66.106 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -60.064 Dist. restrs. and SS energy: 1.599 (S_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: 100 Temperature: 1.300000 Total energy: -778.381869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.381869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.859251 (E_RNA) where: Base-Base interactions energy: -503.293 where: short stacking energy: -218.104 Base-Backbone interact. energy: -1.296 local terms energy: -275.269292 where: bonds (distance) C4'-P energy: -51.506 bonds (distance) P-C4' energy: -66.184 flat angles C4'-P-C4' energy: -67.829 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 1.477 (S_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: 100 Temperature: 1.350000 Total energy: -732.200103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.200103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.172883 (E_RNA) where: Base-Base interactions energy: -494.759 where: short stacking energy: -197.936 Base-Backbone interact. energy: -0.088 local terms energy: -241.326383 where: bonds (distance) C4'-P energy: -60.300 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1260.289182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.289182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.702384 (E_RNA) where: Base-Base interactions energy: -867.155 where: short stacking energy: -326.881 Base-Backbone interact. energy: -2.135 local terms energy: -391.412224 where: bonds (distance) C4'-P energy: -76.125 bonds (distance) P-C4' energy: -74.202 flat angles C4'-P-C4' energy: -77.801 flat angles P-C4'-P energy: -53.527 tors. eta vs tors. theta energy: -109.757 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1167.108297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.108297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.533076 (E_RNA) where: Base-Base interactions energy: -835.268 where: short stacking energy: -347.654 Base-Backbone interact. energy: -1.765 local terms energy: -333.499881 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -66.816 flat angles C4'-P-C4' energy: -77.001 flat angles P-C4'-P energy: -46.344 tors. eta vs tors. theta energy: -92.311 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1121.383735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.383735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.516040 (E_RNA) where: Base-Base interactions energy: -790.042 where: short stacking energy: -330.589 Base-Backbone interact. energy: -1.805 local terms energy: -330.668657 where: bonds (distance) C4'-P energy: -58.904 bonds (distance) P-C4' energy: -61.516 flat angles C4'-P-C4' energy: -74.669 flat angles P-C4'-P energy: -51.499 tors. eta vs tors. theta energy: -84.080 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -977.107444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.107444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.547304 (E_RNA) where: Base-Base interactions energy: -659.005 where: short stacking energy: -299.411 Base-Backbone interact. energy: -1.697 local terms energy: -316.845180 where: bonds (distance) C4'-P energy: -57.905 bonds (distance) P-C4' energy: -64.390 flat angles C4'-P-C4' energy: -70.126 flat angles P-C4'-P energy: -46.030 tors. eta vs tors. theta energy: -78.395 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -940.369720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.369720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.522623 (E_RNA) where: Base-Base interactions energy: -639.776 where: short stacking energy: -271.567 Base-Backbone interact. energy: 0.771 local terms energy: -307.518187 where: bonds (distance) C4'-P energy: -63.827 bonds (distance) P-C4' energy: -64.097 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -49.057 tors. eta vs tors. theta energy: -74.302 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -912.638820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.638820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.435703 (E_RNA) where: Base-Base interactions energy: -616.086 where: short stacking energy: -273.983 Base-Backbone interact. energy: 0.076 local terms energy: -302.425911 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -63.375 flat angles C4'-P-C4' energy: -61.663 flat angles P-C4'-P energy: -50.990 tors. eta vs tors. theta energy: -73.121 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -875.800885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.800885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.400100 (E_RNA) where: Base-Base interactions energy: -580.109 where: short stacking energy: -262.634 Base-Backbone interact. energy: -0.839 local terms energy: -298.451542 where: bonds (distance) C4'-P energy: -64.120 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -66.722 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -75.276 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -856.823148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.823148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.197158 (E_RNA) where: Base-Base interactions energy: -578.611 where: short stacking energy: -267.386 Base-Backbone interact. energy: 0.077 local terms energy: -278.663126 where: bonds (distance) C4'-P energy: -58.537 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -59.095 flat angles P-C4'-P energy: -44.113 tors. eta vs tors. theta energy: -66.366 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -742.670172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.670172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.093955 (E_RNA) where: Base-Base interactions energy: -497.954 where: short stacking energy: -213.398 Base-Backbone interact. energy: 0.073 local terms energy: -256.212412 where: bonds (distance) C4'-P energy: -65.138 bonds (distance) P-C4' energy: -61.113 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 11.424 (S_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: 101 Temperature: 1.350000 Total energy: -721.125891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.125891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.732511 (E_RNA) where: Base-Base interactions energy: -488.224 where: short stacking energy: -195.973 Base-Backbone interact. energy: 2.821 local terms energy: -238.329022 where: bonds (distance) C4'-P energy: -60.488 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -54.706 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1240.439950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.439950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.260268 (E_RNA) where: Base-Base interactions energy: -871.482 where: short stacking energy: -340.117 Base-Backbone interact. energy: -2.168 local terms energy: -367.611107 where: bonds (distance) C4'-P energy: -74.565 bonds (distance) P-C4' energy: -70.521 flat angles C4'-P-C4' energy: -77.287 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -98.082 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1174.786822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.786822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.698227 (E_RNA) where: Base-Base interactions energy: -829.827 where: short stacking energy: -328.206 Base-Backbone interact. energy: -1.849 local terms energy: -350.022479 where: bonds (distance) C4'-P energy: -70.302 bonds (distance) P-C4' energy: -61.439 flat angles C4'-P-C4' energy: -69.072 flat angles P-C4'-P energy: -53.690 tors. eta vs tors. theta energy: -95.520 Dist. restrs. and SS energy: 6.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1141.548054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.548054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.731568 (E_RNA) where: Base-Base interactions energy: -803.835 where: short stacking energy: -316.135 Base-Backbone interact. energy: -2.112 local terms energy: -336.784519 where: bonds (distance) C4'-P energy: -62.498 bonds (distance) P-C4' energy: -63.022 flat angles C4'-P-C4' energy: -76.631 flat angles P-C4'-P energy: -46.322 tors. eta vs tors. theta energy: -88.311 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -979.892438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.892438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.314440 (E_RNA) where: Base-Base interactions energy: -659.535 where: short stacking energy: -282.454 Base-Backbone interact. energy: 1.597 local terms energy: -323.375674 where: bonds (distance) C4'-P energy: -68.402 bonds (distance) P-C4' energy: -62.120 flat angles C4'-P-C4' energy: -79.778 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -72.772 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -946.622335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.622335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.083512 (E_RNA) where: Base-Base interactions energy: -644.904 where: short stacking energy: -292.215 Base-Backbone interact. energy: -2.207 local terms energy: -302.972977 where: bonds (distance) C4'-P energy: -61.809 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -67.778 flat angles P-C4'-P energy: -43.809 tors. eta vs tors. theta energy: -78.001 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -877.949875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.949875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.163159 (E_RNA) where: Base-Base interactions energy: -577.194 where: short stacking energy: -246.817 Base-Backbone interact. energy: -0.482 local terms energy: -303.486969 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -72.931 flat angles C4'-P-C4' energy: -65.939 flat angles P-C4'-P energy: -42.786 tors. eta vs tors. theta energy: -75.423 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -882.164835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.164835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.110823 (E_RNA) where: Base-Base interactions energy: -570.662 where: short stacking energy: -264.247 Base-Backbone interact. energy: -1.496 local terms energy: -312.952576 where: bonds (distance) C4'-P energy: -52.458 bonds (distance) P-C4' energy: -60.696 flat angles C4'-P-C4' energy: -70.145 flat angles P-C4'-P energy: -50.285 tors. eta vs tors. theta energy: -79.369 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -863.197022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.197022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.099569 (E_RNA) where: Base-Base interactions energy: -588.839 where: short stacking energy: -232.376 Base-Backbone interact. energy: 2.857 local terms energy: -278.117781 where: bonds (distance) C4'-P energy: -62.140 bonds (distance) P-C4' energy: -66.260 flat angles C4'-P-C4' energy: -58.801 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -747.147674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.147674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.457940 (E_RNA) where: Base-Base interactions energy: -466.322 where: short stacking energy: -196.115 Base-Backbone interact. energy: -1.188 local terms energy: -281.948316 where: bonds (distance) C4'-P energy: -68.326 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -63.725 flat angles P-C4'-P energy: -46.969 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 2.310 (S_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: 102 Temperature: 1.350000 Total energy: -704.884528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.884528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.713730 (E_RNA) where: Base-Base interactions energy: -453.639 where: short stacking energy: -198.189 Base-Backbone interact. energy: 2.269 local terms energy: -257.343895 where: bonds (distance) C4'-P energy: -65.324 bonds (distance) P-C4' energy: -57.219 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1231.306041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.306041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.316225 (E_RNA) where: Base-Base interactions energy: -857.143 where: short stacking energy: -354.022 Base-Backbone interact. energy: -1.825 local terms energy: -377.347825 where: bonds (distance) C4'-P energy: -67.454 bonds (distance) P-C4' energy: -72.838 flat angles C4'-P-C4' energy: -80.914 flat angles P-C4'-P energy: -49.073 tors. eta vs tors. theta energy: -107.069 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1221.574628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.574628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.807718 (E_RNA) where: Base-Base interactions energy: -859.625 where: short stacking energy: -368.034 Base-Backbone interact. energy: -2.283 local terms energy: -360.899432 where: bonds (distance) C4'-P energy: -60.569 bonds (distance) P-C4' energy: -66.930 flat angles C4'-P-C4' energy: -77.300 flat angles P-C4'-P energy: -49.669 tors. eta vs tors. theta energy: -106.432 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1147.417175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.417175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.284469 (E_RNA) where: Base-Base interactions energy: -803.106 where: short stacking energy: -334.321 Base-Backbone interact. energy: -1.561 local terms energy: -345.617237 where: bonds (distance) C4'-P energy: -53.362 bonds (distance) P-C4' energy: -67.984 flat angles C4'-P-C4' energy: -73.268 flat angles P-C4'-P energy: -56.098 tors. eta vs tors. theta energy: -94.905 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -945.244680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.244680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.005741 (E_RNA) where: Base-Base interactions energy: -637.611 where: short stacking energy: -257.004 Base-Backbone interact. energy: -0.729 local terms energy: -310.666126 where: bonds (distance) C4'-P energy: -71.358 bonds (distance) P-C4' energy: -61.561 flat angles C4'-P-C4' energy: -66.598 flat angles P-C4'-P energy: -41.450 tors. eta vs tors. theta energy: -69.699 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -927.181119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.181119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.769384 (E_RNA) where: Base-Base interactions energy: -619.569 where: short stacking energy: -256.506 Base-Backbone interact. energy: -0.372 local terms energy: -308.828415 where: bonds (distance) C4'-P energy: -69.322 bonds (distance) P-C4' energy: -62.501 flat angles C4'-P-C4' energy: -67.285 flat angles P-C4'-P energy: -47.130 tors. eta vs tors. theta energy: -62.590 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -885.931834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.931834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.180558 (E_RNA) where: Base-Base interactions energy: -580.815 where: short stacking energy: -259.601 Base-Backbone interact. energy: 1.360 local terms energy: -307.725523 where: bonds (distance) C4'-P energy: -57.477 bonds (distance) P-C4' energy: -60.688 flat angles C4'-P-C4' energy: -79.670 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -69.508 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -862.078976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.078976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.735294 (E_RNA) where: Base-Base interactions energy: -557.585 where: short stacking energy: -255.314 Base-Backbone interact. energy: -0.935 local terms energy: -305.215348 where: bonds (distance) C4'-P energy: -57.971 bonds (distance) P-C4' energy: -67.094 flat angles C4'-P-C4' energy: -56.265 flat angles P-C4'-P energy: -48.736 tors. eta vs tors. theta energy: -75.149 Dist. restrs. and SS energy: 1.656 (S_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: 103 Temperature: 1.250000 Total energy: -867.998840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.998840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.241295 (E_RNA) where: Base-Base interactions energy: -597.262 where: short stacking energy: -232.762 Base-Backbone interact. energy: 0.906 local terms energy: -273.884621 where: bonds (distance) C4'-P energy: -56.537 bonds (distance) P-C4' energy: -59.207 flat angles C4'-P-C4' energy: -69.663 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -62.352 Dist. restrs. and SS energy: 2.242 (S_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: 103 Temperature: 1.300000 Total energy: -777.791828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.791828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.679993 (E_RNA) where: Base-Base interactions energy: -510.191 where: short stacking energy: -208.870 Base-Backbone interact. energy: -0.630 local terms energy: -269.858168 where: bonds (distance) C4'-P energy: -52.857 bonds (distance) P-C4' energy: -68.546 flat angles C4'-P-C4' energy: -61.316 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 2.888 (S_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: 103 Temperature: 1.350000 Total energy: -698.730032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.730032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.127002 (E_RNA) where: Base-Base interactions energy: -473.435 where: short stacking energy: -185.520 Base-Backbone interact. energy: 1.090 local terms energy: -227.781619 where: bonds (distance) C4'-P energy: -53.899 bonds (distance) P-C4' energy: -67.574 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -24.812 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1264.563484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.563484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.077303 (E_RNA) where: Base-Base interactions energy: -877.499 where: short stacking energy: -343.298 Base-Backbone interact. energy: -1.074 local terms energy: -387.504211 where: bonds (distance) C4'-P energy: -72.872 bonds (distance) P-C4' energy: -72.765 flat angles C4'-P-C4' energy: -76.494 flat angles P-C4'-P energy: -56.315 tors. eta vs tors. theta energy: -109.058 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1191.645825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.645825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.490887 (E_RNA) where: Base-Base interactions energy: -837.865 where: short stacking energy: -346.323 Base-Backbone interact. energy: -2.718 local terms energy: -351.908454 where: bonds (distance) C4'-P energy: -53.453 bonds (distance) P-C4' energy: -66.774 flat angles C4'-P-C4' energy: -75.965 flat angles P-C4'-P energy: -47.524 tors. eta vs tors. theta energy: -108.192 Dist. restrs. and SS energy: 0.845 (S_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: -1156.397330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.397330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.258824 (E_RNA) where: Base-Base interactions energy: -811.660 where: short stacking energy: -341.529 Base-Backbone interact. energy: 0.408 local terms energy: -347.006619 where: bonds (distance) C4'-P energy: -57.260 bonds (distance) P-C4' energy: -71.937 flat angles C4'-P-C4' energy: -82.810 flat angles P-C4'-P energy: -45.300 tors. eta vs tors. theta energy: -89.699 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -987.543733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.543733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.014980 (E_RNA) where: Base-Base interactions energy: -674.123 where: short stacking energy: -306.753 Base-Backbone interact. energy: -0.298 local terms energy: -315.593522 where: bonds (distance) C4'-P energy: -56.508 bonds (distance) P-C4' energy: -65.115 flat angles C4'-P-C4' energy: -66.787 flat angles P-C4'-P energy: -53.975 tors. eta vs tors. theta energy: -73.208 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -954.237786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.237786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.295444 (E_RNA) where: Base-Base interactions energy: -652.201 where: short stacking energy: -287.940 Base-Backbone interact. energy: -0.956 local terms energy: -302.138849 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -66.778 flat angles C4'-P-C4' energy: -69.064 flat angles P-C4'-P energy: -44.512 tors. eta vs tors. theta energy: -70.126 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -904.251580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.251580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.912539 (E_RNA) where: Base-Base interactions energy: -611.754 where: short stacking energy: -260.006 Base-Backbone interact. energy: -0.302 local terms energy: -292.857090 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -66.603 flat angles C4'-P-C4' energy: -62.342 flat angles P-C4'-P energy: -54.319 tors. eta vs tors. theta energy: -58.937 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -894.126380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.126380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.539717 (E_RNA) where: Base-Base interactions energy: -608.534 where: short stacking energy: -257.947 Base-Backbone interact. energy: -1.159 local terms energy: -290.846067 where: bonds (distance) C4'-P energy: -55.862 bonds (distance) P-C4' energy: -65.924 flat angles C4'-P-C4' energy: -61.567 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -64.684 Dist. restrs. and SS energy: 6.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -823.352447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.352447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.565377 (E_RNA) where: Base-Base interactions energy: -582.861 where: short stacking energy: -242.847 Base-Backbone interact. energy: 2.954 local terms energy: -244.658038 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -63.207 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -63.852 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -784.769725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.769725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.856093 (E_RNA) where: Base-Base interactions energy: -527.928 where: short stacking energy: -231.870 Base-Backbone interact. energy: 0.796 local terms energy: -263.723945 where: bonds (distance) C4'-P energy: -51.158 bonds (distance) P-C4' energy: -54.233 flat angles C4'-P-C4' energy: -53.647 flat angles P-C4'-P energy: -49.764 tors. eta vs tors. theta energy: -54.921 Dist. restrs. and SS energy: 6.086 (S_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: 104 Temperature: 1.350000 Total energy: -692.219604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.219604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.152351 (E_RNA) where: Base-Base interactions energy: -446.107 where: short stacking energy: -187.482 Base-Backbone interact. energy: 0.618 local terms energy: -251.663601 where: bonds (distance) C4'-P energy: -58.752 bonds (distance) P-C4' energy: -56.860 flat angles C4'-P-C4' energy: -66.102 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1243.115469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.115469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.803287 (E_RNA) where: Base-Base interactions energy: -876.002 where: short stacking energy: -355.728 Base-Backbone interact. energy: 0.345 local terms energy: -369.145803 where: bonds (distance) C4'-P energy: -67.162 bonds (distance) P-C4' energy: -70.199 flat angles C4'-P-C4' energy: -80.651 flat angles P-C4'-P energy: -50.650 tors. eta vs tors. theta energy: -100.484 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1208.006640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.006640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.732038 (E_RNA) where: Base-Base interactions energy: -855.670 where: short stacking energy: -352.667 Base-Backbone interact. energy: 4.054 local terms energy: -357.116387 where: bonds (distance) C4'-P energy: -70.358 bonds (distance) P-C4' energy: -60.391 flat angles C4'-P-C4' energy: -70.568 flat angles P-C4'-P energy: -53.554 tors. eta vs tors. theta energy: -102.245 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1132.041442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.041442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.225033 (E_RNA) where: Base-Base interactions energy: -800.607 where: short stacking energy: -330.747 Base-Backbone interact. energy: 4.039 local terms energy: -342.656618 where: bonds (distance) C4'-P energy: -62.477 bonds (distance) P-C4' energy: -58.613 flat angles C4'-P-C4' energy: -74.271 flat angles P-C4'-P energy: -58.929 tors. eta vs tors. theta energy: -88.367 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -981.007371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.007371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.863490 (E_RNA) where: Base-Base interactions energy: -667.960 where: short stacking energy: -296.109 Base-Backbone interact. energy: -1.750 local terms energy: -315.153355 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -58.320 flat angles C4'-P-C4' energy: -76.311 flat angles P-C4'-P energy: -52.801 tors. eta vs tors. theta energy: -80.514 Dist. restrs. and SS energy: 3.856 (S_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: 105 Temperature: 1.100000 Total energy: -942.716437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.716437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.838877 (E_RNA) where: Base-Base interactions energy: -652.561 where: short stacking energy: -277.822 Base-Backbone interact. energy: -1.332 local terms energy: -292.946101 where: bonds (distance) C4'-P energy: -57.364 bonds (distance) P-C4' energy: -57.663 flat angles C4'-P-C4' energy: -60.154 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -80.053 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. 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: -926.925521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.925521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.052448 (E_RNA) where: Base-Base interactions energy: -647.191 where: short stacking energy: -266.021 Base-Backbone interact. energy: -1.418 local terms energy: -282.443770 where: bonds (distance) C4'-P energy: -55.512 bonds (distance) P-C4' energy: -57.955 flat angles C4'-P-C4' energy: -66.937 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -75.166 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -856.320320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.320320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.088825 (E_RNA) where: Base-Base interactions energy: -584.307 where: short stacking energy: -250.836 Base-Backbone interact. energy: -0.428 local terms energy: -272.352831 where: bonds (distance) C4'-P energy: -60.228 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -64.109 flat angles P-C4'-P energy: -43.785 tors. eta vs tors. theta energy: -55.220 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -816.648960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.648960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.693274 (E_RNA) where: Base-Base interactions energy: -546.164 where: short stacking energy: -224.716 Base-Backbone interact. energy: 1.774 local terms energy: -273.303191 where: bonds (distance) C4'-P energy: -58.998 bonds (distance) P-C4' energy: -57.985 flat angles C4'-P-C4' energy: -58.685 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -56.313 Dist. restrs. and SS energy: 1.044 (S_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: 105 Temperature: 1.300000 Total energy: -789.338850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.338850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.691938 (E_RNA) where: Base-Base interactions energy: -543.243 where: short stacking energy: -230.032 Base-Backbone interact. energy: 2.848 local terms energy: -249.296820 where: bonds (distance) C4'-P energy: -53.990 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -58.740 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 0.353 (S_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: 105 Temperature: 1.350000 Total energy: -736.856668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.856668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.746928 (E_RNA) where: Base-Base interactions energy: -511.029 where: short stacking energy: -197.635 Base-Backbone interact. energy: -2.455 local terms energy: -224.262743 where: bonds (distance) C4'-P energy: -60.955 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1249.608167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.608167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.534705 (E_RNA) where: Base-Base interactions energy: -885.559 where: short stacking energy: -357.011 Base-Backbone interact. energy: 4.683 local terms energy: -369.659563 where: bonds (distance) C4'-P energy: -62.188 bonds (distance) P-C4' energy: -75.996 flat angles C4'-P-C4' energy: -78.449 flat angles P-C4'-P energy: -47.216 tors. eta vs tors. theta energy: -105.810 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1203.589557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.589557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.421939 (E_RNA) where: Base-Base interactions energy: -838.424 where: short stacking energy: -346.344 Base-Backbone interact. energy: -2.212 local terms energy: -366.785177 where: bonds (distance) C4'-P energy: -65.619 bonds (distance) P-C4' energy: -71.073 flat angles C4'-P-C4' energy: -72.231 flat angles P-C4'-P energy: -52.348 tors. eta vs tors. theta energy: -105.514 Dist. restrs. and SS energy: 3.832 (S_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: -1113.657083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.657083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.168037 (E_RNA) where: Base-Base interactions energy: -769.222 where: short stacking energy: -331.259 Base-Backbone interact. energy: -1.802 local terms energy: -347.144320 where: bonds (distance) C4'-P energy: -69.852 bonds (distance) P-C4' energy: -66.578 flat angles C4'-P-C4' energy: -67.989 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -102.984 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -991.295554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.295554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.043655 (E_RNA) where: Base-Base interactions energy: -680.348 where: short stacking energy: -295.065 Base-Backbone interact. energy: -2.279 local terms energy: -311.415993 where: bonds (distance) C4'-P energy: -51.153 bonds (distance) P-C4' energy: -67.127 flat angles C4'-P-C4' energy: -68.895 flat angles P-C4'-P energy: -44.593 tors. eta vs tors. theta energy: -79.647 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -933.715069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.715069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.921826 (E_RNA) where: Base-Base interactions energy: -634.997 where: short stacking energy: -266.685 Base-Backbone interact. energy: -1.293 local terms energy: -298.631987 where: bonds (distance) C4'-P energy: -61.478 bonds (distance) P-C4' energy: -58.229 flat angles C4'-P-C4' energy: -66.796 flat angles P-C4'-P energy: -40.309 tors. eta vs tors. theta energy: -71.821 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -916.906200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.906200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.872372 (E_RNA) where: Base-Base interactions energy: -616.524 where: short stacking energy: -260.271 Base-Backbone interact. energy: 0.846 local terms energy: -305.194514 where: bonds (distance) C4'-P energy: -69.076 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -70.261 flat angles P-C4'-P energy: -44.094 tors. eta vs tors. theta energy: -67.054 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -849.603564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.603564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.629563 (E_RNA) where: Base-Base interactions energy: -574.785 where: short stacking energy: -226.663 Base-Backbone interact. energy: 0.937 local terms energy: -276.781105 where: bonds (distance) C4'-P energy: -60.463 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -66.170 flat angles P-C4'-P energy: -43.622 tors. eta vs tors. theta energy: -61.160 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -770.703297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.703297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.275683 (E_RNA) where: Base-Base interactions energy: -502.046 where: short stacking energy: -219.157 Base-Backbone interact. energy: 1.272 local terms energy: -276.501388 where: bonds (distance) C4'-P energy: -60.320 bonds (distance) P-C4' energy: -63.489 flat angles C4'-P-C4' energy: -59.819 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -56.672 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -770.042616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.042616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.236089 (E_RNA) where: Base-Base interactions energy: -518.992 where: short stacking energy: -203.974 Base-Backbone interact. energy: 1.017 local terms energy: -259.260760 where: bonds (distance) C4'-P energy: -55.733 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -66.281 flat angles P-C4'-P energy: -45.626 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 7.193 (S_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: 106 Temperature: 1.350000 Total energy: -721.806478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.806478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.011053 (E_RNA) where: Base-Base interactions energy: -488.427 where: short stacking energy: -208.212 Base-Backbone interact. energy: -1.708 local terms energy: -232.875186 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -64.163 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1240.278319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.278319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.516306 (E_RNA) where: Base-Base interactions energy: -878.837 where: short stacking energy: -352.590 Base-Backbone interact. energy: -1.854 local terms energy: -360.825350 where: bonds (distance) C4'-P energy: -75.621 bonds (distance) P-C4' energy: -66.052 flat angles C4'-P-C4' energy: -69.228 flat angles P-C4'-P energy: -48.617 tors. eta vs tors. theta energy: -101.308 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1171.955949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.955949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.781927 (E_RNA) where: Base-Base interactions energy: -816.249 where: short stacking energy: -336.778 Base-Backbone interact. energy: -1.384 local terms energy: -355.148913 where: bonds (distance) C4'-P energy: -66.338 bonds (distance) P-C4' energy: -69.337 flat angles C4'-P-C4' energy: -75.574 flat angles P-C4'-P energy: -48.038 tors. eta vs tors. theta energy: -95.862 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1116.842221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.842221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.805671 (E_RNA) where: Base-Base interactions energy: -782.136 where: short stacking energy: -328.937 Base-Backbone interact. energy: -0.447 local terms energy: -340.223266 where: bonds (distance) C4'-P energy: -58.665 bonds (distance) P-C4' energy: -63.625 flat angles C4'-P-C4' energy: -79.271 flat angles P-C4'-P energy: -44.775 tors. eta vs tors. theta energy: -93.887 Dist. restrs. and SS energy: 5.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1011.135571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.135571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.067133 (E_RNA) where: Base-Base interactions energy: -676.195 where: short stacking energy: -297.098 Base-Backbone interact. energy: -0.608 local terms energy: -338.264517 where: bonds (distance) C4'-P energy: -61.372 bonds (distance) P-C4' energy: -59.457 flat angles C4'-P-C4' energy: -66.488 flat angles P-C4'-P energy: -55.433 tors. eta vs tors. theta energy: -95.514 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -955.818386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.818386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.431758 (E_RNA) where: Base-Base interactions energy: -649.914 where: short stacking energy: -287.891 Base-Backbone interact. energy: -0.836 local terms energy: -305.682117 where: bonds (distance) C4'-P energy: -66.126 bonds (distance) P-C4' energy: -62.563 flat angles C4'-P-C4' energy: -68.711 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -67.765 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -888.046806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.046806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.382547 (E_RNA) where: Base-Base interactions energy: -597.447 where: short stacking energy: -250.337 Base-Backbone interact. energy: -1.863 local terms energy: -296.073417 where: bonds (distance) C4'-P energy: -53.725 bonds (distance) P-C4' energy: -66.834 flat angles C4'-P-C4' energy: -67.395 flat angles P-C4'-P energy: -42.537 tors. eta vs tors. theta energy: -65.582 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -889.174600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.174600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.126398 (E_RNA) where: Base-Base interactions energy: -600.923 where: short stacking energy: -253.048 Base-Backbone interact. energy: 1.824 local terms energy: -291.027794 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -67.934 flat angles C4'-P-C4' energy: -69.586 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -73.097 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -817.943438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.943438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.934295 (E_RNA) where: Base-Base interactions energy: -546.573 where: short stacking energy: -242.414 Base-Backbone interact. energy: 0.017 local terms energy: -273.378555 where: bonds (distance) C4'-P energy: -58.798 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -55.908 tors. eta vs tors. theta energy: -59.000 Dist. restrs. and SS energy: 1.991 (S_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: 107 Temperature: 1.300000 Total energy: -778.875372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.875372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.515566 (E_RNA) where: Base-Base interactions energy: -542.012 where: short stacking energy: -195.118 Base-Backbone interact. energy: 0.821 local terms energy: -239.324369 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -59.831 flat angles C4'-P-C4' energy: -60.808 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 1.640 (S_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: 107 Temperature: 1.350000 Total energy: -711.335546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.335546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.672047 (E_RNA) where: Base-Base interactions energy: -487.867 where: short stacking energy: -202.452 Base-Backbone interact. energy: -3.532 local terms energy: -222.273359 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1259.782453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.782453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.580020 (E_RNA) where: Base-Base interactions energy: -876.033 where: short stacking energy: -353.984 Base-Backbone interact. energy: -2.607 local terms energy: -381.939974 where: bonds (distance) C4'-P energy: -69.719 bonds (distance) P-C4' energy: -71.192 flat angles C4'-P-C4' energy: -70.747 flat angles P-C4'-P energy: -64.618 tors. eta vs tors. theta energy: -105.665 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1220.076389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.076389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.419759 (E_RNA) where: Base-Base interactions energy: -861.739 where: short stacking energy: -359.913 Base-Backbone interact. energy: -1.045 local terms energy: -363.636309 where: bonds (distance) C4'-P energy: -61.833 bonds (distance) P-C4' energy: -62.217 flat angles C4'-P-C4' energy: -80.216 flat angles P-C4'-P energy: -49.452 tors. eta vs tors. theta energy: -109.917 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1131.255381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.255381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.015495 (E_RNA) where: Base-Base interactions energy: -780.480 where: short stacking energy: -317.773 Base-Backbone interact. energy: 2.320 local terms energy: -358.855501 where: bonds (distance) C4'-P energy: -63.158 bonds (distance) P-C4' energy: -60.109 flat angles C4'-P-C4' energy: -74.634 flat angles P-C4'-P energy: -57.717 tors. eta vs tors. theta energy: -103.238 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1018.483558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.483558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.539192 (E_RNA) where: Base-Base interactions energy: -698.183 where: short stacking energy: -285.349 Base-Backbone interact. energy: -1.399 local terms energy: -322.957365 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -73.602 flat angles C4'-P-C4' energy: -71.289 flat angles P-C4'-P energy: -46.275 tors. eta vs tors. theta energy: -79.404 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -949.935043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.935043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.251280 (E_RNA) where: Base-Base interactions energy: -624.859 where: short stacking energy: -283.727 Base-Backbone interact. energy: -1.308 local terms energy: -325.084190 where: bonds (distance) C4'-P energy: -58.324 bonds (distance) P-C4' energy: -69.957 flat angles C4'-P-C4' energy: -69.529 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -87.699 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -904.951349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.951349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.741266 (E_RNA) where: Base-Base interactions energy: -627.112 where: short stacking energy: -278.603 Base-Backbone interact. energy: -0.824 local terms energy: -277.805649 where: bonds (distance) C4'-P energy: -52.420 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -60.006 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -73.879 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -821.080702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.080702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.579026 (E_RNA) where: Base-Base interactions energy: -547.829 where: short stacking energy: -234.123 Base-Backbone interact. energy: 0.988 local terms energy: -277.737629 where: bonds (distance) C4'-P energy: -65.075 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -60.888 flat angles P-C4'-P energy: -47.750 tors. eta vs tors. theta energy: -56.403 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -790.268309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.268309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.600132 (E_RNA) where: Base-Base interactions energy: -516.553 where: short stacking energy: -225.603 Base-Backbone interact. energy: 2.017 local terms energy: -277.063548 where: bonds (distance) C4'-P energy: -65.013 bonds (distance) P-C4' energy: -63.433 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -41.033 tors. eta vs tors. theta energy: -53.411 Dist. restrs. and SS energy: 1.332 (S_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: 108 Temperature: 1.300000 Total energy: -787.503879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.503879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.086450 (E_RNA) where: Base-Base interactions energy: -550.435 where: short stacking energy: -227.227 Base-Backbone interact. energy: -0.701 local terms energy: -239.950273 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -45.202 tors. eta vs tors. theta energy: -52.915 Dist. restrs. and SS energy: 3.583 (S_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: 108 Temperature: 1.350000 Total energy: -726.584657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.584657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.369938 (E_RNA) where: Base-Base interactions energy: -501.986 where: short stacking energy: -206.126 Base-Backbone interact. energy: -0.851 local terms energy: -229.533410 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1261.142158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.142158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.644902 (E_RNA) where: Base-Base interactions energy: -874.328 where: short stacking energy: -353.010 Base-Backbone interact. energy: -1.744 local terms energy: -385.573197 where: bonds (distance) C4'-P energy: -66.832 bonds (distance) P-C4' energy: -69.862 flat angles C4'-P-C4' energy: -85.760 flat angles P-C4'-P energy: -55.188 tors. eta vs tors. theta energy: -107.932 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1187.420761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.420761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.363508 (E_RNA) where: Base-Base interactions energy: -805.933 where: short stacking energy: -330.746 Base-Backbone interact. energy: -1.903 local terms energy: -380.526745 where: bonds (distance) C4'-P energy: -75.434 bonds (distance) P-C4' energy: -64.518 flat angles C4'-P-C4' energy: -79.808 flat angles P-C4'-P energy: -61.144 tors. eta vs tors. theta energy: -99.623 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1115.405843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.405843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.151436 (E_RNA) where: Base-Base interactions energy: -760.926 where: short stacking energy: -325.099 Base-Backbone interact. energy: -2.654 local terms energy: -358.571812 where: bonds (distance) C4'-P energy: -72.946 bonds (distance) P-C4' energy: -62.122 flat angles C4'-P-C4' energy: -74.984 flat angles P-C4'-P energy: -51.799 tors. eta vs tors. theta energy: -96.720 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1008.179959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.179959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.701516 (E_RNA) where: Base-Base interactions energy: -663.792 where: short stacking energy: -295.993 Base-Backbone interact. energy: -1.307 local terms energy: -344.602100 where: bonds (distance) C4'-P energy: -74.919 bonds (distance) P-C4' energy: -70.281 flat angles C4'-P-C4' energy: -73.053 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -88.511 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -916.622865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.622865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.724472 (E_RNA) where: Base-Base interactions energy: -599.131 where: short stacking energy: -243.355 Base-Backbone interact. energy: -0.354 local terms energy: -318.239908 where: bonds (distance) C4'-P energy: -64.026 bonds (distance) P-C4' energy: -72.919 flat angles C4'-P-C4' energy: -64.711 flat angles P-C4'-P energy: -52.022 tors. eta vs tors. theta energy: -64.563 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -893.696588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.696588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.148914 (E_RNA) where: Base-Base interactions energy: -620.105 where: short stacking energy: -278.030 Base-Backbone interact. energy: 0.109 local terms energy: -275.152232 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -59.429 flat angles C4'-P-C4' energy: -62.260 flat angles P-C4'-P energy: -45.048 tors. eta vs tors. theta energy: -56.028 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -853.654131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.654131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.216418 (E_RNA) where: Base-Base interactions energy: -576.706 where: short stacking energy: -247.343 Base-Backbone interact. energy: 4.161 local terms energy: -281.671736 where: bonds (distance) C4'-P energy: -56.130 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -64.688 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -65.939 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -782.845268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.845268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.315025 (E_RNA) where: Base-Base interactions energy: -514.371 where: short stacking energy: -228.542 Base-Backbone interact. energy: 1.078 local terms energy: -271.021927 where: bonds (distance) C4'-P energy: -56.559 bonds (distance) P-C4' energy: -59.058 flat angles C4'-P-C4' energy: -60.967 flat angles P-C4'-P energy: -42.205 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: 1.470 (S_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: 109 Temperature: 1.300000 Total energy: -763.563798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.563798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.843294 (E_RNA) where: Base-Base interactions energy: -513.427 where: short stacking energy: -196.464 Base-Backbone interact. energy: -1.205 local terms energy: -251.211604 where: bonds (distance) C4'-P energy: -53.472 bonds (distance) P-C4' energy: -63.220 flat angles C4'-P-C4' energy: -62.753 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 2.279 (S_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: 109 Temperature: 1.350000 Total energy: -731.574827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.574827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.673126 (E_RNA) where: Base-Base interactions energy: -520.681 where: short stacking energy: -204.112 Base-Backbone interact. energy: -0.259 local terms energy: -211.733363 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -56.222 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1248.392345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.392345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.562409 (E_RNA) where: Base-Base interactions energy: -859.412 where: short stacking energy: -348.391 Base-Backbone interact. energy: -1.925 local terms energy: -388.225672 where: bonds (distance) C4'-P energy: -65.280 bonds (distance) P-C4' energy: -74.985 flat angles C4'-P-C4' energy: -76.724 flat angles P-C4'-P energy: -61.070 tors. eta vs tors. theta energy: -110.166 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1164.014965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.014965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.544689 (E_RNA) where: Base-Base interactions energy: -805.530 where: short stacking energy: -336.464 Base-Backbone interact. energy: -1.967 local terms energy: -362.048225 where: bonds (distance) C4'-P energy: -67.966 bonds (distance) P-C4' energy: -57.366 flat angles C4'-P-C4' energy: -79.786 flat angles P-C4'-P energy: -51.988 tors. eta vs tors. theta energy: -104.942 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1090.397780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.397780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.652127 (E_RNA) where: Base-Base interactions energy: -760.793 where: short stacking energy: -314.230 Base-Backbone interact. energy: -1.023 local terms energy: -330.835944 where: bonds (distance) C4'-P energy: -57.059 bonds (distance) P-C4' energy: -61.948 flat angles C4'-P-C4' energy: -77.516 flat angles P-C4'-P energy: -52.031 tors. eta vs tors. theta energy: -82.281 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1024.719397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.719397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.956171 (E_RNA) where: Base-Base interactions energy: -700.414 where: short stacking energy: -295.590 Base-Backbone interact. energy: -1.088 local terms energy: -328.453715 where: bonds (distance) C4'-P energy: -56.698 bonds (distance) P-C4' energy: -70.644 flat angles C4'-P-C4' energy: -62.054 flat angles P-C4'-P energy: -54.005 tors. eta vs tors. theta energy: -85.053 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -945.405206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.405206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.057459 (E_RNA) where: Base-Base interactions energy: -621.235 where: short stacking energy: -294.703 Base-Backbone interact. energy: 0.047 local terms energy: -328.869158 where: bonds (distance) C4'-P energy: -71.631 bonds (distance) P-C4' energy: -62.975 flat angles C4'-P-C4' energy: -74.433 flat angles P-C4'-P energy: -46.947 tors. eta vs tors. theta energy: -72.883 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -894.632290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.632290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.763894 (E_RNA) where: Base-Base interactions energy: -610.689 where: short stacking energy: -261.776 Base-Backbone interact. energy: -0.624 local terms energy: -284.450995 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -61.832 flat angles C4'-P-C4' energy: -69.741 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -67.864 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -856.881806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.881806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.973747 (E_RNA) where: Base-Base interactions energy: -555.423 where: short stacking energy: -229.945 Base-Backbone interact. energy: -1.535 local terms energy: -301.015889 where: bonds (distance) C4'-P energy: -68.187 bonds (distance) P-C4' energy: -62.105 flat angles C4'-P-C4' energy: -68.907 flat angles P-C4'-P energy: -43.975 tors. eta vs tors. theta energy: -57.842 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -822.622864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.622864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.413347 (E_RNA) where: Base-Base interactions energy: -556.281 where: short stacking energy: -221.317 Base-Backbone interact. energy: 0.756 local terms energy: -268.888261 where: bonds (distance) C4'-P energy: -62.297 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -63.100 flat angles P-C4'-P energy: -44.648 tors. eta vs tors. theta energy: -57.766 Dist. restrs. and SS energy: 1.790 (S_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: 110 Temperature: 1.300000 Total energy: -780.303583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.303583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.409698 (E_RNA) where: Base-Base interactions energy: -516.782 where: short stacking energy: -210.149 Base-Backbone interact. energy: -0.285 local terms energy: -267.342637 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -67.309 flat angles C4'-P-C4' energy: -60.486 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -55.878 Dist. restrs. and SS energy: 4.106 (S_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: 110 Temperature: 1.350000 Total energy: -740.390582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.390582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.634295 (E_RNA) where: Base-Base interactions energy: -496.867 where: short stacking energy: -200.135 Base-Backbone interact. energy: -1.574 local terms energy: -245.193908 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -59.793 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1260.239118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.239118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.209798 (E_RNA) where: Base-Base interactions energy: -871.224 where: short stacking energy: -357.995 Base-Backbone interact. energy: 2.505 local terms energy: -392.491014 where: bonds (distance) C4'-P energy: -74.978 bonds (distance) P-C4' energy: -74.203 flat angles C4'-P-C4' energy: -82.241 flat angles P-C4'-P energy: -53.057 tors. eta vs tors. theta energy: -108.012 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. 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: -1185.937804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.937804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.523846 (E_RNA) where: Base-Base interactions energy: -826.023 where: short stacking energy: -341.954 Base-Backbone interact. energy: -0.778 local terms energy: -359.722979 where: bonds (distance) C4'-P energy: -67.181 bonds (distance) P-C4' energy: -66.860 flat angles C4'-P-C4' energy: -82.830 flat angles P-C4'-P energy: -42.885 tors. eta vs tors. theta energy: -99.967 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1123.130655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.130655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.824391 (E_RNA) where: Base-Base interactions energy: -758.652 where: short stacking energy: -304.477 Base-Backbone interact. energy: -1.784 local terms energy: -363.388846 where: bonds (distance) C4'-P energy: -63.134 bonds (distance) P-C4' energy: -71.087 flat angles C4'-P-C4' energy: -78.695 flat angles P-C4'-P energy: -60.731 tors. eta vs tors. theta energy: -89.741 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1025.370112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.370112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.904159 (E_RNA) where: Base-Base interactions energy: -683.025 where: short stacking energy: -307.496 Base-Backbone interact. energy: 0.416 local terms energy: -344.296138 where: bonds (distance) C4'-P energy: -51.718 bonds (distance) P-C4' energy: -76.775 flat angles C4'-P-C4' energy: -71.333 flat angles P-C4'-P energy: -60.248 tors. eta vs tors. theta energy: -84.222 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -945.740756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.740756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.372269 (E_RNA) where: Base-Base interactions energy: -635.953 where: short stacking energy: -287.522 Base-Backbone interact. energy: 2.704 local terms energy: -316.122834 where: bonds (distance) C4'-P energy: -59.305 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -77.729 flat angles P-C4'-P energy: -47.109 tors. eta vs tors. theta energy: -77.889 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -887.139140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.139140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.425170 (E_RNA) where: Base-Base interactions energy: -588.414 where: short stacking energy: -249.648 Base-Backbone interact. energy: -0.944 local terms energy: -299.067240 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -61.179 flat angles C4'-P-C4' energy: -75.960 flat angles P-C4'-P energy: -50.815 tors. eta vs tors. theta energy: -69.648 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -869.723217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.723217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.688872 (E_RNA) where: Base-Base interactions energy: -593.907 where: short stacking energy: -243.929 Base-Backbone interact. energy: -3.352 local terms energy: -273.429674 where: bonds (distance) C4'-P energy: -51.523 bonds (distance) P-C4' energy: -54.298 flat angles C4'-P-C4' energy: -67.627 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -68.762 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -789.957162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.957162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.250237 (E_RNA) where: Base-Base interactions energy: -541.004 where: short stacking energy: -242.280 Base-Backbone interact. energy: 1.987 local terms energy: -252.233539 where: bonds (distance) C4'-P energy: -55.556 bonds (distance) P-C4' energy: -51.707 flat angles C4'-P-C4' energy: -56.132 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -58.261 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. 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: -810.355570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.355570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.520178 (E_RNA) where: Base-Base interactions energy: -549.165 where: short stacking energy: -221.529 Base-Backbone interact. energy: 1.845 local terms energy: -264.200141 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -58.041 flat angles C4'-P-C4' energy: -62.279 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -61.758 Dist. restrs. and SS energy: 1.165 (S_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: 111 Temperature: 1.350000 Total energy: -751.360722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.360722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.035628 (E_RNA) where: Base-Base interactions energy: -507.017 where: short stacking energy: -230.957 Base-Backbone interact. energy: -0.727 local terms energy: -252.292023 where: bonds (distance) C4'-P energy: -52.967 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -61.955 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -55.374 Dist. restrs. and SS energy: 8.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1264.930648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.930648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.561145 (E_RNA) where: Base-Base interactions energy: -890.646 where: short stacking energy: -358.994 Base-Backbone interact. energy: -2.378 local terms energy: -372.537197 where: bonds (distance) C4'-P energy: -75.519 bonds (distance) P-C4' energy: -57.635 flat angles C4'-P-C4' energy: -78.885 flat angles P-C4'-P energy: -50.979 tors. eta vs tors. theta energy: -109.519 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1165.161162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.161162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.696421 (E_RNA) where: Base-Base interactions energy: -812.139 where: short stacking energy: -340.570 Base-Backbone interact. energy: -0.503 local terms energy: -354.054738 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -69.250 flat angles C4'-P-C4' energy: -80.927 flat angles P-C4'-P energy: -48.322 tors. eta vs tors. theta energy: -101.361 Dist. restrs. and SS energy: 1.535 (S_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: 112 Temperature: 1.000000 Total energy: -1120.149187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.149187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.392334 (E_RNA) where: Base-Base interactions energy: -804.998 where: short stacking energy: -332.384 Base-Backbone interact. energy: 2.551 local terms energy: -318.945682 where: bonds (distance) C4'-P energy: -58.075 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -71.862 flat angles P-C4'-P energy: -44.253 tors. eta vs tors. theta energy: -79.445 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1042.113826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.113826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.168695 (E_RNA) where: Base-Base interactions energy: -725.998 where: short stacking energy: -310.620 Base-Backbone interact. energy: 1.344 local terms energy: -322.514988 where: bonds (distance) C4'-P energy: -57.504 bonds (distance) P-C4' energy: -61.317 flat angles C4'-P-C4' energy: -68.784 flat angles P-C4'-P energy: -44.528 tors. eta vs tors. theta energy: -90.383 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -958.854787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.854787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.123373 (E_RNA) where: Base-Base interactions energy: -650.487 where: short stacking energy: -284.129 Base-Backbone interact. energy: 0.149 local terms energy: -309.785495 where: bonds (distance) C4'-P energy: -52.569 bonds (distance) P-C4' energy: -71.845 flat angles C4'-P-C4' energy: -61.402 flat angles P-C4'-P energy: -43.145 tors. eta vs tors. theta energy: -80.824 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -887.132600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.132600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.585386 (E_RNA) where: Base-Base interactions energy: -587.419 where: short stacking energy: -245.028 Base-Backbone interact. energy: -0.591 local terms energy: -302.575695 where: bonds (distance) C4'-P energy: -57.082 bonds (distance) P-C4' energy: -55.954 flat angles C4'-P-C4' energy: -75.019 flat angles P-C4'-P energy: -48.020 tors. eta vs tors. theta energy: -66.500 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -842.201624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.201624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.737173 (E_RNA) where: Base-Base interactions energy: -567.884 where: short stacking energy: -242.582 Base-Backbone interact. energy: -1.364 local terms energy: -273.488716 where: bonds (distance) C4'-P energy: -56.699 bonds (distance) P-C4' energy: -59.760 flat angles C4'-P-C4' energy: -67.208 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -55.998 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -865.471212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.471212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.856028 (E_RNA) where: Base-Base interactions energy: -589.263 where: short stacking energy: -254.550 Base-Backbone interact. energy: 1.890 local terms energy: -281.483739 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -56.721 flat angles C4'-P-C4' energy: -63.648 flat angles P-C4'-P energy: -40.120 tors. eta vs tors. theta energy: -75.202 Dist. restrs. and SS energy: 3.385 (S_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: 112 Temperature: 1.300000 Total energy: -763.305461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.305461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.991345 (E_RNA) where: Base-Base interactions energy: -529.441 where: short stacking energy: -224.959 Base-Backbone interact. energy: 1.930 local terms energy: -236.480527 where: bonds (distance) C4'-P energy: -59.474 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -770.020553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.020553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.725525 (E_RNA) where: Base-Base interactions energy: -504.542 where: short stacking energy: -204.085 Base-Backbone interact. energy: -1.952 local terms energy: -264.231985 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -67.875 flat angles C4'-P-C4' energy: -59.747 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -53.669 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1267.619355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.619355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.994227 (E_RNA) where: Base-Base interactions energy: -877.254 where: short stacking energy: -362.055 Base-Backbone interact. energy: -1.184 local terms energy: -391.557085 where: bonds (distance) C4'-P energy: -77.857 bonds (distance) P-C4' energy: -70.931 flat angles C4'-P-C4' energy: -77.122 flat angles P-C4'-P energy: -53.855 tors. eta vs tors. theta energy: -111.792 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. 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: -1184.380277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.380277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.896257 (E_RNA) where: Base-Base interactions energy: -812.682 where: short stacking energy: -333.446 Base-Backbone interact. energy: -1.231 local terms energy: -371.983864 where: bonds (distance) C4'-P energy: -72.562 bonds (distance) P-C4' energy: -77.082 flat angles C4'-P-C4' energy: -75.505 flat angles P-C4'-P energy: -45.850 tors. eta vs tors. theta energy: -100.985 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1099.982819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.982819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.151578 (E_RNA) where: Base-Base interactions energy: -785.146 where: short stacking energy: -315.731 Base-Backbone interact. energy: -1.167 local terms energy: -314.839489 where: bonds (distance) C4'-P energy: -63.949 bonds (distance) P-C4' energy: -64.078 flat angles C4'-P-C4' energy: -68.610 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -80.830 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -985.831637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.831637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.924493 (E_RNA) where: Base-Base interactions energy: -645.373 where: short stacking energy: -290.390 Base-Backbone interact. energy: 0.697 local terms energy: -345.248116 where: bonds (distance) C4'-P energy: -65.352 bonds (distance) P-C4' energy: -65.971 flat angles C4'-P-C4' energy: -79.900 flat angles P-C4'-P energy: -51.127 tors. eta vs tors. theta energy: -82.898 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -994.770194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.770194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.329234 (E_RNA) where: Base-Base interactions energy: -676.071 where: short stacking energy: -295.734 Base-Backbone interact. energy: -0.642 local terms energy: -322.615580 where: bonds (distance) C4'-P energy: -63.963 bonds (distance) P-C4' energy: -61.877 flat angles C4'-P-C4' energy: -62.181 flat angles P-C4'-P energy: -50.980 tors. eta vs tors. theta energy: -83.614 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -931.096519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.096519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.574465 (E_RNA) where: Base-Base interactions energy: -612.953 where: short stacking energy: -281.334 Base-Backbone interact. energy: 0.395 local terms energy: -323.016009 where: bonds (distance) C4'-P energy: -54.410 bonds (distance) P-C4' energy: -68.250 flat angles C4'-P-C4' energy: -74.288 flat angles P-C4'-P energy: -44.950 tors. eta vs tors. theta energy: -81.117 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -854.421598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.421598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.727984 (E_RNA) where: Base-Base interactions energy: -579.581 where: short stacking energy: -262.991 Base-Backbone interact. energy: -1.803 local terms energy: -273.343244 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -57.244 flat angles C4'-P-C4' energy: -67.557 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -65.845 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -854.574658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.574658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.315610 (E_RNA) where: Base-Base interactions energy: -570.475 where: short stacking energy: -233.412 Base-Backbone interact. energy: 1.620 local terms energy: -290.460518 where: bonds (distance) C4'-P energy: -62.680 bonds (distance) P-C4' energy: -69.476 flat angles C4'-P-C4' energy: -63.361 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -56.416 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -764.649321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.649321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.777167 (E_RNA) where: Base-Base interactions energy: -510.079 where: short stacking energy: -209.186 Base-Backbone interact. energy: 0.250 local terms energy: -256.948960 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -58.975 flat angles C4'-P-C4' energy: -60.375 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -57.662 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -819.654195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.654195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.747324 (E_RNA) where: Base-Base interactions energy: -568.212 where: short stacking energy: -243.178 Base-Backbone interact. energy: 1.084 local terms energy: -258.619579 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -59.730 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -59.233 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1262.611619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.611619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.112237 (E_RNA) where: Base-Base interactions energy: -876.261 where: short stacking energy: -369.362 Base-Backbone interact. energy: -1.787 local terms energy: -385.064022 where: bonds (distance) C4'-P energy: -70.603 bonds (distance) P-C4' energy: -66.568 flat angles C4'-P-C4' energy: -85.386 flat angles P-C4'-P energy: -54.211 tors. eta vs tors. theta energy: -108.295 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. 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: -1185.800126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.800126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.355613 (E_RNA) where: Base-Base interactions energy: -822.232 where: short stacking energy: -357.305 Base-Backbone interact. energy: -0.719 local terms energy: -363.404681 where: bonds (distance) C4'-P energy: -70.242 bonds (distance) P-C4' energy: -54.282 flat angles C4'-P-C4' energy: -81.685 flat angles P-C4'-P energy: -50.023 tors. eta vs tors. theta energy: -107.173 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1096.091479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.091479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.511249 (E_RNA) where: Base-Base interactions energy: -760.117 where: short stacking energy: -304.484 Base-Backbone interact. energy: -1.668 local terms energy: -334.726246 where: bonds (distance) C4'-P energy: -66.081 bonds (distance) P-C4' energy: -67.693 flat angles C4'-P-C4' energy: -68.035 flat angles P-C4'-P energy: -49.081 tors. eta vs tors. theta energy: -83.837 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -951.033997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.033997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.693353 (E_RNA) where: Base-Base interactions energy: -637.781 where: short stacking energy: -279.410 Base-Backbone interact. energy: -1.128 local terms energy: -317.784563 where: bonds (distance) C4'-P energy: -72.024 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -70.049 flat angles P-C4'-P energy: -49.591 tors. eta vs tors. theta energy: -74.215 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -990.664607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.664607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.835611 (E_RNA) where: Base-Base interactions energy: -680.479 where: short stacking energy: -286.988 Base-Backbone interact. energy: -0.374 local terms energy: -310.983479 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -66.586 flat angles C4'-P-C4' energy: -60.813 flat angles P-C4'-P energy: -49.040 tors. eta vs tors. theta energy: -80.836 Dist. restrs. and SS energy: 1.171 (S_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: 114 Temperature: 1.150000 Total energy: -939.807344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.807344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.100107 (E_RNA) where: Base-Base interactions energy: -622.294 where: short stacking energy: -257.162 Base-Backbone interact. energy: -0.496 local terms energy: -318.309906 where: bonds (distance) C4'-P energy: -52.714 bonds (distance) P-C4' energy: -70.489 flat angles C4'-P-C4' energy: -64.021 flat angles P-C4'-P energy: -46.172 tors. eta vs tors. theta energy: -84.913 Dist. restrs. and SS energy: 1.293 (S_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: 114 Temperature: 1.200000 Total energy: -882.007491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.007491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.974450 (E_RNA) where: Base-Base interactions energy: -605.881 where: short stacking energy: -242.295 Base-Backbone interact. energy: -1.323 local terms energy: -276.770489 where: bonds (distance) C4'-P energy: -53.676 bonds (distance) P-C4' energy: -55.893 flat angles C4'-P-C4' energy: -61.216 flat angles P-C4'-P energy: -43.238 tors. eta vs tors. theta energy: -62.747 Dist. restrs. and SS energy: 1.967 (S_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: 114 Temperature: 1.250000 Total energy: -789.532853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.532853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.718746 (E_RNA) where: Base-Base interactions energy: -519.398 where: short stacking energy: -204.977 Base-Backbone interact. energy: -0.114 local terms energy: -271.206240 where: bonds (distance) C4'-P energy: -60.062 bonds (distance) P-C4' energy: -62.922 flat angles C4'-P-C4' energy: -60.981 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -54.136 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. 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: -826.872003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.872003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.469897 (E_RNA) where: Base-Base interactions energy: -560.385 where: short stacking energy: -248.849 Base-Backbone interact. energy: -0.717 local terms energy: -266.368596 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -56.912 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -80.190 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -741.922471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.922471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.112112 (E_RNA) where: Base-Base interactions energy: -512.892 where: short stacking energy: -221.910 Base-Backbone interact. energy: -1.636 local terms energy: -230.584114 where: bonds (distance) C4'-P energy: -59.177 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -41.671 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1251.116815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.116815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.195270 (E_RNA) where: Base-Base interactions energy: -890.936 where: short stacking energy: -375.608 Base-Backbone interact. energy: 1.345 local terms energy: -362.603476 where: bonds (distance) C4'-P energy: -78.533 bonds (distance) P-C4' energy: -54.465 flat angles C4'-P-C4' energy: -69.925 flat angles P-C4'-P energy: -52.483 tors. eta vs tors. theta energy: -107.196 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1155.112309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.112309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.188248 (E_RNA) where: Base-Base interactions energy: -807.038 where: short stacking energy: -326.011 Base-Backbone interact. energy: 0.756 local terms energy: -349.906461 where: bonds (distance) C4'-P energy: -64.833 bonds (distance) P-C4' energy: -61.104 flat angles C4'-P-C4' energy: -75.409 flat angles P-C4'-P energy: -54.408 tors. eta vs tors. theta energy: -94.153 Dist. restrs. and SS energy: 1.076 (S_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: 115 Temperature: 1.000000 Total energy: -1112.921687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.921687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.758127 (E_RNA) where: Base-Base interactions energy: -774.263 where: short stacking energy: -313.889 Base-Backbone interact. energy: -2.184 local terms energy: -337.311128 where: bonds (distance) C4'-P energy: -58.798 bonds (distance) P-C4' energy: -66.609 flat angles C4'-P-C4' energy: -74.016 flat angles P-C4'-P energy: -51.538 tors. eta vs tors. theta energy: -86.349 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -977.104063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.104063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.402034 (E_RNA) where: Base-Base interactions energy: -644.433 where: short stacking energy: -275.629 Base-Backbone interact. energy: -1.235 local terms energy: -333.734491 where: bonds (distance) C4'-P energy: -61.531 bonds (distance) P-C4' energy: -71.782 flat angles C4'-P-C4' energy: -72.670 flat angles P-C4'-P energy: -45.726 tors. eta vs tors. theta energy: -82.025 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1019.608783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.608783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.034293 (E_RNA) where: Base-Base interactions energy: -684.348 where: short stacking energy: -307.349 Base-Backbone interact. energy: -0.513 local terms energy: -336.173797 where: bonds (distance) C4'-P energy: -58.909 bonds (distance) P-C4' energy: -65.428 flat angles C4'-P-C4' energy: -76.831 flat angles P-C4'-P energy: -45.510 tors. eta vs tors. theta energy: -89.496 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -932.223293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.223293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.983016 (E_RNA) where: Base-Base interactions energy: -633.187 where: short stacking energy: -246.327 Base-Backbone interact. energy: 2.875 local terms energy: -304.671855 where: bonds (distance) C4'-P energy: -68.703 bonds (distance) P-C4' energy: -65.079 flat angles C4'-P-C4' energy: -70.610 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -65.855 Dist. restrs. and SS energy: 2.760 (S_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: 115 Temperature: 1.200000 Total energy: -904.898976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.898976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.130453 (E_RNA) where: Base-Base interactions energy: -594.515 where: short stacking energy: -267.177 Base-Backbone interact. energy: -2.335 local terms energy: -309.281157 where: bonds (distance) C4'-P energy: -66.081 bonds (distance) P-C4' energy: -56.083 flat angles C4'-P-C4' energy: -62.181 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -86.929 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. 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: -836.334196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.334196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.677312 (E_RNA) where: Base-Base interactions energy: -553.137 where: short stacking energy: -235.769 Base-Backbone interact. energy: 0.273 local terms energy: -284.813179 where: bonds (distance) C4'-P energy: -55.906 bonds (distance) P-C4' energy: -71.133 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -63.003 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -780.124749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.124749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.217090 (E_RNA) where: Base-Base interactions energy: -528.162 where: short stacking energy: -200.608 Base-Backbone interact. energy: -0.929 local terms energy: -252.125985 where: bonds (distance) C4'-P energy: -55.460 bonds (distance) P-C4' energy: -59.215 flat angles C4'-P-C4' energy: -55.960 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -728.677767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.677767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.616873 (E_RNA) where: Base-Base interactions energy: -500.394 where: short stacking energy: -187.528 Base-Backbone interact. energy: 0.982 local terms energy: -230.205400 where: bonds (distance) C4'-P energy: -53.620 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1264.113587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.113587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.767436 (E_RNA) where: Base-Base interactions energy: -895.437 where: short stacking energy: -364.448 Base-Backbone interact. energy: -1.699 local terms energy: -367.631613 where: bonds (distance) C4'-P energy: -69.710 bonds (distance) P-C4' energy: -63.828 flat angles C4'-P-C4' energy: -75.355 flat angles P-C4'-P energy: -50.912 tors. eta vs tors. theta energy: -107.827 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1171.882980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.882980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.379581 (E_RNA) where: Base-Base interactions energy: -849.577 where: short stacking energy: -351.987 Base-Backbone interact. energy: 2.128 local terms energy: -325.930576 where: bonds (distance) C4'-P energy: -52.830 bonds (distance) P-C4' energy: -63.985 flat angles C4'-P-C4' energy: -65.137 flat angles P-C4'-P energy: -44.437 tors. eta vs tors. theta energy: -99.541 Dist. restrs. and SS energy: 1.497 (S_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: 116 Temperature: 1.000000 Total energy: -1139.277641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.277641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.933620 (E_RNA) where: Base-Base interactions energy: -787.347 where: short stacking energy: -313.112 Base-Backbone interact. energy: 4.352 local terms energy: -356.938570 where: bonds (distance) C4'-P energy: -63.913 bonds (distance) P-C4' energy: -66.744 flat angles C4'-P-C4' energy: -76.399 flat angles P-C4'-P energy: -56.304 tors. eta vs tors. theta energy: -93.579 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1003.369580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.369580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.927749 (E_RNA) where: Base-Base interactions energy: -687.335 where: short stacking energy: -307.129 Base-Backbone interact. energy: -1.486 local terms energy: -316.106687 where: bonds (distance) C4'-P energy: -51.451 bonds (distance) P-C4' energy: -60.094 flat angles C4'-P-C4' energy: -70.980 flat angles P-C4'-P energy: -39.549 tors. eta vs tors. theta energy: -94.034 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -973.566972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.566972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.545137 (E_RNA) where: Base-Base interactions energy: -670.024 where: short stacking energy: -288.967 Base-Backbone interact. energy: 0.016 local terms energy: -308.537102 where: bonds (distance) C4'-P energy: -56.179 bonds (distance) P-C4' energy: -57.458 flat angles C4'-P-C4' energy: -63.294 flat angles P-C4'-P energy: -45.287 tors. eta vs tors. theta energy: -86.318 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -931.916814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.916814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.960930 (E_RNA) where: Base-Base interactions energy: -635.364 where: short stacking energy: -264.302 Base-Backbone interact. energy: 1.855 local terms energy: -307.452682 where: bonds (distance) C4'-P energy: -63.257 bonds (distance) P-C4' energy: -59.321 flat angles C4'-P-C4' energy: -66.724 flat angles P-C4'-P energy: -48.940 tors. eta vs tors. theta energy: -69.211 Dist. restrs. and SS energy: 9.044 (S_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: 116 Temperature: 1.200000 Total energy: -920.386108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.386108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.867709 (E_RNA) where: Base-Base interactions energy: -631.670 where: short stacking energy: -281.866 Base-Backbone interact. energy: 3.073 local terms energy: -293.270973 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -53.756 flat angles C4'-P-C4' energy: -64.305 flat angles P-C4'-P energy: -50.534 tors. eta vs tors. theta energy: -78.167 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. 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: -849.334658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.334658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.047723 (E_RNA) where: Base-Base interactions energy: -558.958 where: short stacking energy: -235.125 Base-Backbone interact. energy: -1.719 local terms energy: -291.370029 where: bonds (distance) C4'-P energy: -64.992 bonds (distance) P-C4' energy: -58.402 flat angles C4'-P-C4' energy: -59.300 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -73.831 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -748.387001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.387001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.195577 (E_RNA) where: Base-Base interactions energy: -483.700 where: short stacking energy: -217.808 Base-Backbone interact. energy: -1.992 local terms energy: -268.503737 where: bonds (distance) C4'-P energy: -54.644 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -68.491 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -55.432 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -707.004314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.004314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.106009 (E_RNA) where: Base-Base interactions energy: -485.904 where: short stacking energy: -203.359 Base-Backbone interact. energy: -0.590 local terms energy: -224.611704 where: bonds (distance) C4'-P energy: -55.352 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1244.364886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.364886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.849592 (E_RNA) where: Base-Base interactions energy: -867.201 where: short stacking energy: -365.026 Base-Backbone interact. energy: 0.396 local terms energy: -378.044624 where: bonds (distance) C4'-P energy: -69.824 bonds (distance) P-C4' energy: -74.231 flat angles C4'-P-C4' energy: -69.179 flat angles P-C4'-P energy: -55.824 tors. eta vs tors. theta energy: -108.986 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1189.815001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.815001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.424338 (E_RNA) where: Base-Base interactions energy: -845.694 where: short stacking energy: -359.417 Base-Backbone interact. energy: -0.743 local terms energy: -346.986957 where: bonds (distance) C4'-P energy: -65.740 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -72.527 flat angles P-C4'-P energy: -50.723 tors. eta vs tors. theta energy: -105.644 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1125.367686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.367686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.484563 (E_RNA) where: Base-Base interactions energy: -777.056 where: short stacking energy: -320.106 Base-Backbone interact. energy: -2.482 local terms energy: -347.946655 where: bonds (distance) C4'-P energy: -69.565 bonds (distance) P-C4' energy: -62.258 flat angles C4'-P-C4' energy: -74.389 flat angles P-C4'-P energy: -54.668 tors. eta vs tors. theta energy: -87.066 Dist. restrs. and SS energy: 2.117 (S_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: 117 Temperature: 1.050000 Total energy: -980.762970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.762970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.041706 (E_RNA) where: Base-Base interactions energy: -675.993 where: short stacking energy: -298.222 Base-Backbone interact. energy: -0.465 local terms energy: -311.584073 where: bonds (distance) C4'-P energy: -59.726 bonds (distance) P-C4' energy: -66.158 flat angles C4'-P-C4' energy: -71.662 flat angles P-C4'-P energy: -42.188 tors. eta vs tors. theta energy: -71.849 Dist. restrs. and SS energy: 7.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -925.140535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.140535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.624237 (E_RNA) where: Base-Base interactions energy: -610.375 where: short stacking energy: -263.130 Base-Backbone interact. energy: -0.604 local terms energy: -319.644466 where: bonds (distance) C4'-P energy: -56.495 bonds (distance) P-C4' energy: -66.709 flat angles C4'-P-C4' energy: -75.434 flat angles P-C4'-P energy: -41.550 tors. eta vs tors. theta energy: -79.457 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -944.943743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.943743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.829720 (E_RNA) where: Base-Base interactions energy: -651.763 where: short stacking energy: -284.640 Base-Backbone interact. energy: 0.034 local terms energy: -297.100553 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -58.736 flat angles C4'-P-C4' energy: -69.969 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -84.535 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -958.447537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.447537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.862708 (E_RNA) where: Base-Base interactions energy: -641.403 where: short stacking energy: -277.054 Base-Backbone interact. energy: 0.697 local terms energy: -318.156478 where: bonds (distance) C4'-P energy: -55.386 bonds (distance) P-C4' energy: -62.916 flat angles C4'-P-C4' energy: -66.065 flat angles P-C4'-P energy: -49.713 tors. eta vs tors. theta energy: -84.076 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -769.369829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.369829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.137625 (E_RNA) where: Base-Base interactions energy: -511.764 where: short stacking energy: -208.048 Base-Backbone interact. energy: -0.370 local terms energy: -258.003476 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -65.122 flat angles C4'-P-C4' energy: -57.471 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. 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: -822.855323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.855323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.010445 (E_RNA) where: Base-Base interactions energy: -551.905 where: short stacking energy: -220.552 Base-Backbone interact. energy: -1.311 local terms energy: -272.794812 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -62.603 flat angles C4'-P-C4' energy: -60.974 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -67.080 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -741.765133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.765133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.576051 (E_RNA) where: Base-Base interactions energy: -489.251 where: short stacking energy: -200.295 Base-Backbone interact. energy: -2.163 local terms energy: -251.161978 where: bonds (distance) C4'-P energy: -58.058 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -60.924 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1248.541206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.541206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.147179 (E_RNA) where: Base-Base interactions energy: -867.517 where: short stacking energy: -351.558 Base-Backbone interact. energy: -0.406 local terms energy: -382.224627 where: bonds (distance) C4'-P energy: -64.472 bonds (distance) P-C4' energy: -71.313 flat angles C4'-P-C4' energy: -84.812 flat angles P-C4'-P energy: -52.705 tors. eta vs tors. theta energy: -108.922 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1168.592143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.592143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.242489 (E_RNA) where: Base-Base interactions energy: -807.368 where: short stacking energy: -334.089 Base-Backbone interact. energy: -1.653 local terms energy: -360.221356 where: bonds (distance) C4'-P energy: -66.338 bonds (distance) P-C4' energy: -69.677 flat angles C4'-P-C4' energy: -81.254 flat angles P-C4'-P energy: -46.174 tors. eta vs tors. theta energy: -96.778 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1131.293047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.293047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.051765 (E_RNA) where: Base-Base interactions energy: -767.797 where: short stacking energy: -321.386 Base-Backbone interact. energy: 0.985 local terms energy: -366.239464 where: bonds (distance) C4'-P energy: -64.502 bonds (distance) P-C4' energy: -77.054 flat angles C4'-P-C4' energy: -75.115 flat angles P-C4'-P energy: -51.954 tors. eta vs tors. theta energy: -97.614 Dist. restrs. and SS energy: 1.759 (S_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: 118 Temperature: 1.050000 Total energy: -1018.317678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.317678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.630569 (E_RNA) where: Base-Base interactions energy: -696.090 where: short stacking energy: -307.400 Base-Backbone interact. energy: -0.869 local terms energy: -322.671075 where: bonds (distance) C4'-P energy: -60.754 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -73.928 flat angles P-C4'-P energy: -50.793 tors. eta vs tors. theta energy: -84.494 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -970.884696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.884696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.300292 (E_RNA) where: Base-Base interactions energy: -647.433 where: short stacking energy: -287.880 Base-Backbone interact. energy: -1.149 local terms energy: -325.718044 where: bonds (distance) C4'-P energy: -64.544 bonds (distance) P-C4' energy: -70.093 flat angles C4'-P-C4' energy: -68.744 flat angles P-C4'-P energy: -39.500 tors. eta vs tors. theta energy: -82.837 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -919.769822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.769822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.298497 (E_RNA) where: Base-Base interactions energy: -611.809 where: short stacking energy: -260.875 Base-Backbone interact. energy: -1.475 local terms energy: -309.014515 where: bonds (distance) C4'-P energy: -62.976 bonds (distance) P-C4' energy: -66.320 flat angles C4'-P-C4' energy: -66.459 flat angles P-C4'-P energy: -44.576 tors. eta vs tors. theta energy: -68.684 Dist. restrs. and SS energy: 2.529 (S_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: 118 Temperature: 1.200000 Total energy: -922.479424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.479424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.098504 (E_RNA) where: Base-Base interactions energy: -630.457 where: short stacking energy: -252.525 Base-Backbone interact. energy: 1.323 local terms energy: -294.963956 where: bonds (distance) C4'-P energy: -63.709 bonds (distance) P-C4' energy: -59.697 flat angles C4'-P-C4' energy: -66.843 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -69.783 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -766.527615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.527615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.998828 (E_RNA) where: Base-Base interactions energy: -515.514 where: short stacking energy: -220.156 Base-Backbone interact. energy: -1.812 local terms energy: -253.672555 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -64.074 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. 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: -819.918010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.918010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.612241 (E_RNA) where: Base-Base interactions energy: -564.574 where: short stacking energy: -231.848 Base-Backbone interact. energy: 4.231 local terms energy: -261.269616 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -68.638 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -70.166 Dist. restrs. and SS energy: 1.694 (S_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: 118 Temperature: 1.350000 Total energy: -738.446623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.446623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.604827 (E_RNA) where: Base-Base interactions energy: -486.565 where: short stacking energy: -203.087 Base-Backbone interact. energy: -0.801 local terms energy: -253.238086 where: bonds (distance) C4'-P energy: -58.733 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -64.791 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1247.316221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.316221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.127333 (E_RNA) where: Base-Base interactions energy: -861.679 where: short stacking energy: -349.113 Base-Backbone interact. energy: -1.021 local terms energy: -385.426846 where: bonds (distance) C4'-P energy: -71.444 bonds (distance) P-C4' energy: -69.581 flat angles C4'-P-C4' energy: -82.257 flat angles P-C4'-P energy: -53.375 tors. eta vs tors. theta energy: -108.770 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1174.257821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.257821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.469617 (E_RNA) where: Base-Base interactions energy: -810.920 where: short stacking energy: -345.847 Base-Backbone interact. energy: -1.053 local terms energy: -364.496358 where: bonds (distance) C4'-P energy: -63.448 bonds (distance) P-C4' energy: -71.673 flat angles C4'-P-C4' energy: -72.859 flat angles P-C4'-P energy: -57.146 tors. eta vs tors. theta energy: -99.370 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1109.860634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.860634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.102956 (E_RNA) where: Base-Base interactions energy: -766.031 where: short stacking energy: -316.114 Base-Backbone interact. energy: -0.489 local terms energy: -348.582968 where: bonds (distance) C4'-P energy: -72.134 bonds (distance) P-C4' energy: -64.337 flat angles C4'-P-C4' energy: -75.324 flat angles P-C4'-P energy: -46.463 tors. eta vs tors. theta energy: -90.325 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1002.763563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.763563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.812428 (E_RNA) where: Base-Base interactions energy: -679.132 where: short stacking energy: -310.400 Base-Backbone interact. energy: 0.676 local terms energy: -325.355981 where: bonds (distance) C4'-P energy: -60.066 bonds (distance) P-C4' energy: -55.498 flat angles C4'-P-C4' energy: -76.235 flat angles P-C4'-P energy: -48.624 tors. eta vs tors. theta energy: -84.933 Dist. restrs. and SS energy: 1.049 (S_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: 119 Temperature: 1.100000 Total energy: -967.606163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.606163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.632465 (E_RNA) where: Base-Base interactions energy: -650.439 where: short stacking energy: -271.499 Base-Backbone interact. energy: -1.096 local terms energy: -317.097240 where: bonds (distance) C4'-P energy: -66.866 bonds (distance) P-C4' energy: -56.528 flat angles C4'-P-C4' energy: -79.396 flat angles P-C4'-P energy: -42.801 tors. eta vs tors. theta energy: -71.507 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -954.986439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.986439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.940098 (E_RNA) where: Base-Base interactions energy: -639.373 where: short stacking energy: -292.585 Base-Backbone interact. energy: -3.183 local terms energy: -313.384232 where: bonds (distance) C4'-P energy: -63.396 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -65.209 flat angles P-C4'-P energy: -42.857 tors. eta vs tors. theta energy: -89.953 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -931.050875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.050875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.113527 (E_RNA) where: Base-Base interactions energy: -636.750 where: short stacking energy: -278.617 Base-Backbone interact. energy: -0.357 local terms energy: -296.006640 where: bonds (distance) C4'-P energy: -54.056 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -70.984 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -81.737 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -864.190274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.190274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.965661 (E_RNA) where: Base-Base interactions energy: -601.883 where: short stacking energy: -255.479 Base-Backbone interact. energy: 1.158 local terms energy: -264.240684 where: bonds (distance) C4'-P energy: -54.365 bonds (distance) P-C4' energy: -55.367 flat angles C4'-P-C4' energy: -57.390 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -65.092 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -773.430909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.430909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.674625 (E_RNA) where: Base-Base interactions energy: -502.962 where: short stacking energy: -205.359 Base-Backbone interact. energy: -0.445 local terms energy: -271.268555 where: bonds (distance) C4'-P energy: -58.176 bonds (distance) P-C4' energy: -70.306 flat angles C4'-P-C4' energy: -62.943 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -739.976104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.976104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.287671 (E_RNA) where: Base-Base interactions energy: -501.757 where: short stacking energy: -205.252 Base-Backbone interact. energy: -1.539 local terms energy: -236.991700 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -57.828 flat angles C4'-P-C4' energy: -56.750 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1269.216679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.216679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.948082 (E_RNA) where: Base-Base interactions energy: -884.300 where: short stacking energy: -365.875 Base-Backbone interact. energy: -1.122 local terms energy: -384.526268 where: bonds (distance) C4'-P energy: -68.389 bonds (distance) P-C4' energy: -76.083 flat angles C4'-P-C4' energy: -77.099 flat angles P-C4'-P energy: -56.761 tors. eta vs tors. theta energy: -106.193 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1168.647808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.647808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.792557 (E_RNA) where: Base-Base interactions energy: -807.783 where: short stacking energy: -343.465 Base-Backbone interact. energy: 1.453 local terms energy: -367.462492 where: bonds (distance) C4'-P energy: -66.423 bonds (distance) P-C4' energy: -60.638 flat angles C4'-P-C4' energy: -76.776 flat angles P-C4'-P energy: -58.391 tors. eta vs tors. theta energy: -105.235 Dist. restrs. and SS energy: 5.145 (S_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: 120 Temperature: 1.000000 Total energy: -1126.712076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.712076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.829191 (E_RNA) where: Base-Base interactions energy: -785.970 where: short stacking energy: -334.736 Base-Backbone interact. energy: 2.875 local terms energy: -347.734225 where: bonds (distance) C4'-P energy: -70.311 bonds (distance) P-C4' energy: -64.025 flat angles C4'-P-C4' energy: -74.947 flat angles P-C4'-P energy: -44.381 tors. eta vs tors. theta energy: -94.069 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -978.233669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.233669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.488075 (E_RNA) where: Base-Base interactions energy: -655.280 where: short stacking energy: -298.096 Base-Backbone interact. energy: -0.534 local terms energy: -328.674144 where: bonds (distance) C4'-P energy: -70.729 bonds (distance) P-C4' energy: -68.064 flat angles C4'-P-C4' energy: -71.929 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -85.662 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -975.386464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.386464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.856258 (E_RNA) where: Base-Base interactions energy: -659.285 where: short stacking energy: -300.524 Base-Backbone interact. energy: -3.807 local terms energy: -313.764789 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -68.056 flat angles C4'-P-C4' energy: -62.790 flat angles P-C4'-P energy: -45.194 tors. eta vs tors. theta energy: -85.063 Dist. restrs. and SS energy: 1.470 (S_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: 120 Temperature: 1.150000 Total energy: -959.832922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.832922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.900626 (E_RNA) where: Base-Base interactions energy: -648.721 where: short stacking energy: -282.583 Base-Backbone interact. energy: 1.200 local terms energy: -317.379373 where: bonds (distance) C4'-P energy: -62.405 bonds (distance) P-C4' energy: -68.988 flat angles C4'-P-C4' energy: -75.256 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -75.887 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -910.468791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.468791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.049158 (E_RNA) where: Base-Base interactions energy: -616.224 where: short stacking energy: -263.616 Base-Backbone interact. energy: 2.480 local terms energy: -300.304886 where: bonds (distance) C4'-P energy: -63.286 bonds (distance) P-C4' energy: -62.916 flat angles C4'-P-C4' energy: -66.068 flat angles P-C4'-P energy: -41.546 tors. eta vs tors. theta energy: -66.489 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -862.983703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.983703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.944853 (E_RNA) where: Base-Base interactions energy: -558.120 where: short stacking energy: -248.447 Base-Backbone interact. energy: -2.299 local terms energy: -305.525937 where: bonds (distance) C4'-P energy: -59.179 bonds (distance) P-C4' energy: -56.636 flat angles C4'-P-C4' energy: -67.663 flat angles P-C4'-P energy: -52.812 tors. eta vs tors. theta energy: -69.235 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -743.804943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.804943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.517239 (E_RNA) where: Base-Base interactions energy: -491.806 where: short stacking energy: -192.728 Base-Backbone interact. energy: -1.699 local terms energy: -251.012230 where: bonds (distance) C4'-P energy: -59.980 bonds (distance) P-C4' energy: -53.636 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -45.319 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 0.712 (S_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: 120 Temperature: 1.350000 Total energy: -752.068176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.068176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.568810 (E_RNA) where: Base-Base interactions energy: -490.770 where: short stacking energy: -184.635 Base-Backbone interact. energy: -3.797 local terms energy: -259.001956 where: bonds (distance) C4'-P energy: -54.503 bonds (distance) P-C4' energy: -58.747 flat angles C4'-P-C4' energy: -57.655 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1267.309136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.309136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.708823 (E_RNA) where: Base-Base interactions energy: -881.906 where: short stacking energy: -362.132 Base-Backbone interact. energy: 0.692 local terms energy: -387.495103 where: bonds (distance) C4'-P energy: -72.106 bonds (distance) P-C4' energy: -66.777 flat angles C4'-P-C4' energy: -83.361 flat angles P-C4'-P energy: -57.726 tors. eta vs tors. theta energy: -107.525 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. 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: -1172.878317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.878317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.157828 (E_RNA) where: Base-Base interactions energy: -800.398 where: short stacking energy: -334.040 Base-Backbone interact. energy: 0.778 local terms energy: -374.538085 where: bonds (distance) C4'-P energy: -74.038 bonds (distance) P-C4' energy: -71.401 flat angles C4'-P-C4' energy: -79.537 flat angles P-C4'-P energy: -51.178 tors. eta vs tors. theta energy: -98.384 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1115.085803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.085803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.095714 (E_RNA) where: Base-Base interactions energy: -784.296 where: short stacking energy: -335.211 Base-Backbone interact. energy: -0.733 local terms energy: -331.066381 where: bonds (distance) C4'-P energy: -64.962 bonds (distance) P-C4' energy: -55.586 flat angles C4'-P-C4' energy: -63.767 flat angles P-C4'-P energy: -49.808 tors. eta vs tors. theta energy: -96.943 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1013.224340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.224340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.628512 (E_RNA) where: Base-Base interactions energy: -675.617 where: short stacking energy: -297.545 Base-Backbone interact. energy: 0.496 local terms energy: -338.507864 where: bonds (distance) C4'-P energy: -69.620 bonds (distance) P-C4' energy: -57.803 flat angles C4'-P-C4' energy: -71.824 flat angles P-C4'-P energy: -51.175 tors. eta vs tors. theta energy: -88.085 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -967.405758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.405758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.130210 (E_RNA) where: Base-Base interactions energy: -664.582 where: short stacking energy: -281.360 Base-Backbone interact. energy: -1.890 local terms energy: -301.657616 where: bonds (distance) C4'-P energy: -62.721 bonds (distance) P-C4' energy: -65.444 flat angles C4'-P-C4' energy: -59.780 flat angles P-C4'-P energy: -40.532 tors. eta vs tors. theta energy: -73.181 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -932.370935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.370935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.705420 (E_RNA) where: Base-Base interactions energy: -615.841 where: short stacking energy: -276.537 Base-Backbone interact. energy: -0.888 local terms energy: -316.976693 where: bonds (distance) C4'-P energy: -60.808 bonds (distance) P-C4' energy: -64.073 flat angles C4'-P-C4' energy: -68.477 flat angles P-C4'-P energy: -46.652 tors. eta vs tors. theta energy: -76.966 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -896.083476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.083476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.919768 (E_RNA) where: Base-Base interactions energy: -609.927 where: short stacking energy: -252.816 Base-Backbone interact. energy: 4.182 local terms energy: -294.175210 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -59.044 flat angles C4'-P-C4' energy: -71.103 flat angles P-C4'-P energy: -41.969 tors. eta vs tors. theta energy: -72.617 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -846.685849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.685849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.546090 (E_RNA) where: Base-Base interactions energy: -565.373 where: short stacking energy: -243.692 Base-Backbone interact. energy: -1.494 local terms energy: -282.678592 where: bonds (distance) C4'-P energy: -56.780 bonds (distance) P-C4' energy: -65.331 flat angles C4'-P-C4' energy: -62.011 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -58.776 Dist. restrs. and SS energy: 2.860 (S_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: 121 Temperature: 1.300000 Total energy: -778.548801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.548801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.856176 (E_RNA) where: Base-Base interactions energy: -506.213 where: short stacking energy: -213.224 Base-Backbone interact. energy: -1.545 local terms energy: -273.098589 where: bonds (distance) C4'-P energy: -54.708 bonds (distance) P-C4' energy: -60.524 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -46.358 tors. eta vs tors. theta energy: -57.746 Dist. restrs. and SS energy: 2.307 (S_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: 121 Temperature: 1.350000 Total energy: -735.946607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.946607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.036889 (E_RNA) where: Base-Base interactions energy: -478.183 where: short stacking energy: -181.186 Base-Backbone interact. energy: 0.620 local terms energy: -261.474002 where: bonds (distance) C4'-P energy: -61.524 bonds (distance) P-C4' energy: -55.841 flat angles C4'-P-C4' energy: -66.170 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1269.862502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.862502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.832942 (E_RNA) where: Base-Base interactions energy: -885.200 where: short stacking energy: -361.369 Base-Backbone interact. energy: -2.844 local terms energy: -382.788214 where: bonds (distance) C4'-P energy: -74.055 bonds (distance) P-C4' energy: -68.129 flat angles C4'-P-C4' energy: -78.092 flat angles P-C4'-P energy: -52.462 tors. eta vs tors. theta energy: -110.050 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1171.102903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.102903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.188458 (E_RNA) where: Base-Base interactions energy: -802.625 where: short stacking energy: -337.543 Base-Backbone interact. energy: -1.668 local terms energy: -367.895076 where: bonds (distance) C4'-P energy: -72.918 bonds (distance) P-C4' energy: -74.757 flat angles C4'-P-C4' energy: -75.382 flat angles P-C4'-P energy: -47.418 tors. eta vs tors. theta energy: -97.421 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1146.467992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.467992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.046798 (E_RNA) where: Base-Base interactions energy: -780.034 where: short stacking energy: -330.571 Base-Backbone interact. energy: -0.874 local terms energy: -369.138986 where: bonds (distance) C4'-P energy: -64.247 bonds (distance) P-C4' energy: -70.970 flat angles C4'-P-C4' energy: -79.700 flat angles P-C4'-P energy: -55.036 tors. eta vs tors. theta energy: -99.186 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -977.903183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.903183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.486515 (E_RNA) where: Base-Base interactions energy: -657.946 where: short stacking energy: -312.999 Base-Backbone interact. energy: -0.688 local terms energy: -319.852385 where: bonds (distance) C4'-P energy: -56.491 bonds (distance) P-C4' energy: -62.863 flat angles C4'-P-C4' energy: -68.719 flat angles P-C4'-P energy: -46.685 tors. eta vs tors. theta energy: -85.095 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. 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: -936.287840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.287840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.929349 (E_RNA) where: Base-Base interactions energy: -622.690 where: short stacking energy: -270.040 Base-Backbone interact. energy: -1.194 local terms energy: -313.045077 where: bonds (distance) C4'-P energy: -59.375 bonds (distance) P-C4' energy: -67.456 flat angles C4'-P-C4' energy: -67.674 flat angles P-C4'-P energy: -47.872 tors. eta vs tors. theta energy: -70.668 Dist. restrs. and SS energy: 0.642 (S_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: -953.968636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.968636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.886729 (E_RNA) where: Base-Base interactions energy: -636.326 where: short stacking energy: -283.103 Base-Backbone interact. energy: -1.733 local terms energy: -316.827654 where: bonds (distance) C4'-P energy: -73.499 bonds (distance) P-C4' energy: -58.533 flat angles C4'-P-C4' energy: -68.009 flat angles P-C4'-P energy: -43.653 tors. eta vs tors. theta energy: -73.133 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -864.054247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.054247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.296769 (E_RNA) where: Base-Base interactions energy: -582.151 where: short stacking energy: -237.160 Base-Backbone interact. energy: -1.185 local terms energy: -281.960236 where: bonds (distance) C4'-P energy: -57.195 bonds (distance) P-C4' energy: -67.722 flat angles C4'-P-C4' energy: -60.333 flat angles P-C4'-P energy: -39.836 tors. eta vs tors. theta energy: -56.875 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -871.829685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.829685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.839104 (E_RNA) where: Base-Base interactions energy: -574.542 where: short stacking energy: -250.079 Base-Backbone interact. energy: 1.858 local terms energy: -303.154938 where: bonds (distance) C4'-P energy: -59.437 bonds (distance) P-C4' energy: -53.189 flat angles C4'-P-C4' energy: -67.742 flat angles P-C4'-P energy: -49.071 tors. eta vs tors. theta energy: -73.717 Dist. restrs. and SS energy: 4.009 (S_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: 122 Temperature: 1.300000 Total energy: -771.516766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.516766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.619527 (E_RNA) where: Base-Base interactions energy: -494.108 where: short stacking energy: -232.523 Base-Backbone interact. energy: -1.250 local terms energy: -277.261247 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -61.219 flat angles C4'-P-C4' energy: -57.080 flat angles P-C4'-P energy: -50.942 tors. eta vs tors. theta energy: -59.098 Dist. restrs. and SS energy: 1.103 (S_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: 122 Temperature: 1.350000 Total energy: -707.664364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.664364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.276647 (E_RNA) where: Base-Base interactions energy: -492.583 where: short stacking energy: -194.873 Base-Backbone interact. energy: 2.309 local terms energy: -221.002461 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -59.111 flat angles P-C4'-P energy: -39.252 tors. eta vs tors. theta energy: -27.275 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1261.178216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.178216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.047690 (E_RNA) where: Base-Base interactions energy: -881.958 where: short stacking energy: -366.172 Base-Backbone interact. energy: -2.214 local terms energy: -377.875814 where: bonds (distance) C4'-P energy: -70.616 bonds (distance) P-C4' energy: -65.003 flat angles C4'-P-C4' energy: -74.152 flat angles P-C4'-P energy: -56.423 tors. eta vs tors. theta energy: -111.681 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1156.430108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.430108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.240400 (E_RNA) where: Base-Base interactions energy: -794.410 where: short stacking energy: -321.717 Base-Backbone interact. energy: -0.740 local terms energy: -362.090760 where: bonds (distance) C4'-P energy: -60.015 bonds (distance) P-C4' energy: -69.774 flat angles C4'-P-C4' energy: -75.984 flat angles P-C4'-P energy: -59.099 tors. eta vs tors. theta energy: -97.218 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. 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: -1136.162161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.162161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.811223 (E_RNA) where: Base-Base interactions energy: -776.873 where: short stacking energy: -319.124 Base-Backbone interact. energy: -1.710 local terms energy: -359.228533 where: bonds (distance) C4'-P energy: -61.416 bonds (distance) P-C4' energy: -75.411 flat angles C4'-P-C4' energy: -75.575 flat angles P-C4'-P energy: -43.103 tors. eta vs tors. theta energy: -103.724 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1002.966284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.966284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.804598 (E_RNA) where: Base-Base interactions energy: -666.433 where: short stacking energy: -301.249 Base-Backbone interact. energy: -2.376 local terms energy: -334.995470 where: bonds (distance) C4'-P energy: -60.456 bonds (distance) P-C4' energy: -67.819 flat angles C4'-P-C4' energy: -68.730 flat angles P-C4'-P energy: -54.932 tors. eta vs tors. theta energy: -83.059 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -919.979288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.979288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.181344 (E_RNA) where: Base-Base interactions energy: -619.852 where: short stacking energy: -272.918 Base-Backbone interact. energy: -1.017 local terms energy: -302.312843 where: bonds (distance) C4'-P energy: -55.235 bonds (distance) P-C4' energy: -63.143 flat angles C4'-P-C4' energy: -66.353 flat angles P-C4'-P energy: -46.624 tors. eta vs tors. theta energy: -70.958 Dist. restrs. and SS energy: 3.202 (S_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: -949.215806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.215806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.327458 (E_RNA) where: Base-Base interactions energy: -642.543 where: short stacking energy: -290.205 Base-Backbone interact. energy: -1.055 local terms energy: -310.728927 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -56.902 flat angles C4'-P-C4' energy: -70.620 flat angles P-C4'-P energy: -46.495 tors. eta vs tors. theta energy: -85.354 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -855.468726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.468726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.106569 (E_RNA) where: Base-Base interactions energy: -584.502 where: short stacking energy: -233.233 Base-Backbone interact. energy: -0.604 local terms energy: -274.000976 where: bonds (distance) C4'-P energy: -52.652 bonds (distance) P-C4' energy: -53.145 flat angles C4'-P-C4' energy: -69.438 flat angles P-C4'-P energy: -41.893 tors. eta vs tors. theta energy: -56.872 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -836.483665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.483665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.987080 (E_RNA) where: Base-Base interactions energy: -578.068 where: short stacking energy: -235.173 Base-Backbone interact. energy: -0.703 local terms energy: -259.216298 where: bonds (distance) C4'-P energy: -54.649 bonds (distance) P-C4' energy: -56.691 flat angles C4'-P-C4' energy: -63.721 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -53.427 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -743.686352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.686352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.533612 (E_RNA) where: Base-Base interactions energy: -498.191 where: short stacking energy: -201.749 Base-Backbone interact. energy: 0.861 local terms energy: -248.203889 where: bonds (distance) C4'-P energy: -62.212 bonds (distance) P-C4' energy: -57.821 flat angles C4'-P-C4' energy: -61.395 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 1.847 (S_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: 123 Temperature: 1.350000 Total energy: -705.991087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.991087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.946973 (E_RNA) where: Base-Base interactions energy: -469.077 where: short stacking energy: -201.238 Base-Backbone interact. energy: 0.572 local terms energy: -243.442341 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -58.991 flat angles C4'-P-C4' energy: -61.987 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1253.097762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.097762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.777223 (E_RNA) where: Base-Base interactions energy: -882.723 where: short stacking energy: -362.046 Base-Backbone interact. energy: -1.215 local terms energy: -374.839867 where: bonds (distance) C4'-P energy: -69.029 bonds (distance) P-C4' energy: -69.264 flat angles C4'-P-C4' energy: -80.536 flat angles P-C4'-P energy: -47.658 tors. eta vs tors. theta energy: -108.353 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1141.572250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.572250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.512227 (E_RNA) where: Base-Base interactions energy: -788.258 where: short stacking energy: -337.945 Base-Backbone interact. energy: -2.570 local terms energy: -353.684869 where: bonds (distance) C4'-P energy: -69.158 bonds (distance) P-C4' energy: -58.313 flat angles C4'-P-C4' energy: -74.877 flat angles P-C4'-P energy: -54.133 tors. eta vs tors. theta energy: -97.204 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. 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: -1119.262366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.262366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.207674 (E_RNA) where: Base-Base interactions energy: -756.125 where: short stacking energy: -304.097 Base-Backbone interact. energy: -0.616 local terms energy: -364.466132 where: bonds (distance) C4'-P energy: -75.876 bonds (distance) P-C4' energy: -64.604 flat angles C4'-P-C4' energy: -77.404 flat angles P-C4'-P energy: -49.228 tors. eta vs tors. theta energy: -97.355 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1048.069788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.069788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.280739 (E_RNA) where: Base-Base interactions energy: -706.052 where: short stacking energy: -301.976 Base-Backbone interact. energy: -0.730 local terms energy: -341.498383 where: bonds (distance) C4'-P energy: -65.832 bonds (distance) P-C4' energy: -67.234 flat angles C4'-P-C4' energy: -66.782 flat angles P-C4'-P energy: -49.023 tors. eta vs tors. theta energy: -92.628 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -992.871955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.871955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.770282 (E_RNA) where: Base-Base interactions energy: -659.052 where: short stacking energy: -298.817 Base-Backbone interact. energy: -3.031 local terms energy: -333.687117 where: bonds (distance) C4'-P energy: -64.986 bonds (distance) P-C4' energy: -64.158 flat angles C4'-P-C4' energy: -73.334 flat angles P-C4'-P energy: -49.429 tors. eta vs tors. theta energy: -81.781 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. 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: -907.823989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.823989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.536135 (E_RNA) where: Base-Base interactions energy: -609.460 where: short stacking energy: -252.459 Base-Backbone interact. energy: -2.457 local terms energy: -297.618870 where: bonds (distance) C4'-P energy: -62.259 bonds (distance) P-C4' energy: -61.325 flat angles C4'-P-C4' energy: -59.199 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -72.239 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -880.256600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.256600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.109294 (E_RNA) where: Base-Base interactions energy: -583.608 where: short stacking energy: -240.779 Base-Backbone interact. energy: -1.756 local terms energy: -296.745168 where: bonds (distance) C4'-P energy: -61.649 bonds (distance) P-C4' energy: -58.012 flat angles C4'-P-C4' energy: -65.888 flat angles P-C4'-P energy: -44.874 tors. eta vs tors. theta energy: -66.322 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -835.104880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.104880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.401858 (E_RNA) where: Base-Base interactions energy: -557.267 where: short stacking energy: -232.961 Base-Backbone interact. energy: 1.553 local terms energy: -281.688480 where: bonds (distance) C4'-P energy: -61.030 bonds (distance) P-C4' energy: -55.041 flat angles C4'-P-C4' energy: -57.761 flat angles P-C4'-P energy: -44.003 tors. eta vs tors. theta energy: -63.853 Dist. restrs. and SS energy: 2.297 (S_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: 124 Temperature: 1.300000 Total energy: -750.955225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.955225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.086671 (E_RNA) where: Base-Base interactions energy: -520.116 where: short stacking energy: -226.713 Base-Backbone interact. energy: 1.973 local terms energy: -233.943858 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -62.632 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 1.131 (S_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: 124 Temperature: 1.350000 Total energy: -698.150051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.150051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.261580 (E_RNA) where: Base-Base interactions energy: -449.186 where: short stacking energy: -175.901 Base-Backbone interact. energy: -1.056 local terms energy: -256.018922 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -57.567 flat angles P-C4'-P energy: -44.399 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1247.424089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.424089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.997305 (E_RNA) where: Base-Base interactions energy: -883.243 where: short stacking energy: -357.968 Base-Backbone interact. energy: 0.908 local terms energy: -366.661858 where: bonds (distance) C4'-P energy: -68.066 bonds (distance) P-C4' energy: -69.291 flat angles C4'-P-C4' energy: -72.867 flat angles P-C4'-P energy: -56.678 tors. eta vs tors. theta energy: -99.760 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. 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: -1175.292355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.292355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.347746 (E_RNA) where: Base-Base interactions energy: -787.460 where: short stacking energy: -320.173 Base-Backbone interact. energy: -1.984 local terms energy: -386.903749 where: bonds (distance) C4'-P energy: -72.341 bonds (distance) P-C4' energy: -70.341 flat angles C4'-P-C4' energy: -79.350 flat angles P-C4'-P energy: -62.874 tors. eta vs tors. theta energy: -101.997 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1107.124313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.124313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.448487 (E_RNA) where: Base-Base interactions energy: -773.974 where: short stacking energy: -320.669 Base-Backbone interact. energy: 1.598 local terms energy: -340.072813 where: bonds (distance) C4'-P energy: -62.824 bonds (distance) P-C4' energy: -76.442 flat angles C4'-P-C4' energy: -62.186 flat angles P-C4'-P energy: -52.768 tors. eta vs tors. theta energy: -85.853 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1026.349132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.349132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.940965 (E_RNA) where: Base-Base interactions energy: -689.494 where: short stacking energy: -290.538 Base-Backbone interact. energy: -1.111 local terms energy: -338.336690 where: bonds (distance) C4'-P energy: -68.972 bonds (distance) P-C4' energy: -58.264 flat angles C4'-P-C4' energy: -70.332 flat angles P-C4'-P energy: -49.794 tors. eta vs tors. theta energy: -90.974 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -978.040404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.040404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.908246 (E_RNA) where: Base-Base interactions energy: -676.794 where: short stacking energy: -304.017 Base-Backbone interact. energy: -0.282 local terms energy: -301.832603 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -64.712 flat angles C4'-P-C4' energy: -69.036 flat angles P-C4'-P energy: -39.291 tors. eta vs tors. theta energy: -76.915 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -924.020452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.020452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.571487 (E_RNA) where: Base-Base interactions energy: -597.858 where: short stacking energy: -274.334 Base-Backbone interact. energy: -1.793 local terms energy: -326.920814 where: bonds (distance) C4'-P energy: -56.214 bonds (distance) P-C4' energy: -63.346 flat angles C4'-P-C4' energy: -68.589 flat angles P-C4'-P energy: -49.928 tors. eta vs tors. theta energy: -88.844 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -842.507797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.507797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.417706 (E_RNA) where: Base-Base interactions energy: -557.945 where: short stacking energy: -258.862 Base-Backbone interact. energy: 2.326 local terms energy: -287.799466 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -60.711 flat angles C4'-P-C4' energy: -71.927 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -67.905 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -840.476917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.476917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.661017 (E_RNA) where: Base-Base interactions energy: -550.402 where: short stacking energy: -239.463 Base-Backbone interact. energy: -0.309 local terms energy: -296.950124 where: bonds (distance) C4'-P energy: -66.289 bonds (distance) P-C4' energy: -63.968 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -49.666 tors. eta vs tors. theta energy: -64.138 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -735.049288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.049288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.688823 (E_RNA) where: Base-Base interactions energy: -485.476 where: short stacking energy: -210.451 Base-Backbone interact. energy: -1.405 local terms energy: -248.807687 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -64.188 flat angles C4'-P-C4' energy: -62.058 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 0.640 (S_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: 125 Temperature: 1.350000 Total energy: -759.277471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.277471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.338661 (E_RNA) where: Base-Base interactions energy: -496.892 where: short stacking energy: -207.689 Base-Backbone interact. energy: -1.474 local terms energy: -270.973484 where: bonds (distance) C4'-P energy: -61.260 bonds (distance) P-C4' energy: -57.333 flat angles C4'-P-C4' energy: -70.395 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -53.235 Dist. restrs. and SS energy: 10.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1260.018244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.018244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.478729 (E_RNA) where: Base-Base interactions energy: -882.594 where: short stacking energy: -359.910 Base-Backbone interact. energy: -0.063 local terms energy: -378.821697 where: bonds (distance) C4'-P energy: -73.370 bonds (distance) P-C4' energy: -70.592 flat angles C4'-P-C4' energy: -77.254 flat angles P-C4'-P energy: -48.217 tors. eta vs tors. theta energy: -109.388 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. 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: -1152.001634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.001634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.360341 (E_RNA) where: Base-Base interactions energy: -802.969 where: short stacking energy: -318.673 Base-Backbone interact. energy: -1.887 local terms energy: -348.503732 where: bonds (distance) C4'-P energy: -57.242 bonds (distance) P-C4' energy: -67.768 flat angles C4'-P-C4' energy: -68.739 flat angles P-C4'-P energy: -58.127 tors. eta vs tors. theta energy: -96.628 Dist. restrs. and SS energy: 1.359 (S_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: 126 Temperature: 1.000000 Total energy: -1090.646595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.646595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.226866 (E_RNA) where: Base-Base interactions energy: -760.559 where: short stacking energy: -321.344 Base-Backbone interact. energy: 2.775 local terms energy: -338.443368 where: bonds (distance) C4'-P energy: -74.864 bonds (distance) P-C4' energy: -64.208 flat angles C4'-P-C4' energy: -62.236 flat angles P-C4'-P energy: -50.934 tors. eta vs tors. theta energy: -86.201 Dist. restrs. and SS energy: 5.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1027.489622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.489622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.918379 (E_RNA) where: Base-Base interactions energy: -705.805 where: short stacking energy: -304.357 Base-Backbone interact. energy: -1.007 local terms energy: -321.106610 where: bonds (distance) C4'-P energy: -67.035 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -73.281 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -91.151 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -961.796913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.796913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.511192 (E_RNA) where: Base-Base interactions energy: -650.586 where: short stacking energy: -256.136 Base-Backbone interact. energy: 1.560 local terms energy: -315.484637 where: bonds (distance) C4'-P energy: -61.504 bonds (distance) P-C4' energy: -59.974 flat angles C4'-P-C4' energy: -70.421 flat angles P-C4'-P energy: -48.803 tors. eta vs tors. theta energy: -74.782 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -960.562293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.562293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.851018 (E_RNA) where: Base-Base interactions energy: -639.998 where: short stacking energy: -291.828 Base-Backbone interact. energy: -1.052 local terms energy: -320.801975 where: bonds (distance) C4'-P energy: -60.005 bonds (distance) P-C4' energy: -56.525 flat angles C4'-P-C4' energy: -74.639 flat angles P-C4'-P energy: -51.647 tors. eta vs tors. theta energy: -77.986 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -870.249248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.249248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.954515 (E_RNA) where: Base-Base interactions energy: -586.689 where: short stacking energy: -264.600 Base-Backbone interact. energy: 1.569 local terms energy: -289.834590 where: bonds (distance) C4'-P energy: -61.300 bonds (distance) P-C4' energy: -63.865 flat angles C4'-P-C4' energy: -69.287 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -67.379 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -844.034078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.034078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.657856 (E_RNA) where: Base-Base interactions energy: -571.319 where: short stacking energy: -242.744 Base-Backbone interact. energy: -1.901 local terms energy: -276.437983 where: bonds (distance) C4'-P energy: -54.660 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -66.874 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -68.493 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -767.944797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.944797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.426185 (E_RNA) where: Base-Base interactions energy: -529.066 where: short stacking energy: -210.767 Base-Backbone interact. energy: 2.520 local terms energy: -242.879432 where: bonds (distance) C4'-P energy: -59.659 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -59.678 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 1.481 (S_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: 126 Temperature: 1.350000 Total energy: -662.694481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.694481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.415879 (E_RNA) where: Base-Base interactions energy: -455.249 where: short stacking energy: -191.009 Base-Backbone interact. energy: 0.141 local terms energy: -215.308675 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 7.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1278.225647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.225647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.470941 (E_RNA) where: Base-Base interactions energy: -906.783 where: short stacking energy: -373.523 Base-Backbone interact. energy: -0.240 local terms energy: -373.448265 where: bonds (distance) C4'-P energy: -59.782 bonds (distance) P-C4' energy: -73.002 flat angles C4'-P-C4' energy: -81.436 flat angles P-C4'-P energy: -53.192 tors. eta vs tors. theta energy: -106.035 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1158.623064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.623064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.518138 (E_RNA) where: Base-Base interactions energy: -812.597 where: short stacking energy: -337.009 Base-Backbone interact. energy: -2.102 local terms energy: -345.819676 where: bonds (distance) C4'-P energy: -58.297 bonds (distance) P-C4' energy: -65.474 flat angles C4'-P-C4' energy: -72.438 flat angles P-C4'-P energy: -49.985 tors. eta vs tors. theta energy: -99.625 Dist. restrs. and SS energy: 1.895 (S_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: 127 Temperature: 1.000000 Total energy: -1120.586730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.586730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.395842 (E_RNA) where: Base-Base interactions energy: -780.962 where: short stacking energy: -331.170 Base-Backbone interact. energy: 0.590 local terms energy: -344.023645 where: bonds (distance) C4'-P energy: -61.666 bonds (distance) P-C4' energy: -61.428 flat angles C4'-P-C4' energy: -79.315 flat angles P-C4'-P energy: -56.407 tors. eta vs tors. theta energy: -85.207 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1037.594339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.594339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.189743 (E_RNA) where: Base-Base interactions energy: -713.505 where: short stacking energy: -296.008 Base-Backbone interact. energy: 0.692 local terms energy: -325.376422 where: bonds (distance) C4'-P energy: -60.456 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -67.842 flat angles P-C4'-P energy: -51.752 tors. eta vs tors. theta energy: -89.765 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -967.386296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.386296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.934397 (E_RNA) where: Base-Base interactions energy: -673.994 where: short stacking energy: -292.370 Base-Backbone interact. energy: 0.176 local terms energy: -296.116418 where: bonds (distance) C4'-P energy: -59.005 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -72.814 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -75.745 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. 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: -920.968658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.968658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.303662 (E_RNA) where: Base-Base interactions energy: -609.436 where: short stacking energy: -267.577 Base-Backbone interact. energy: -0.335 local terms energy: -312.533070 where: bonds (distance) C4'-P energy: -69.543 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -69.464 flat angles P-C4'-P energy: -46.686 tors. eta vs tors. theta energy: -74.783 Dist. restrs. and SS energy: 1.335 (S_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: 127 Temperature: 1.200000 Total energy: -890.944049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.944049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.996266 (E_RNA) where: Base-Base interactions energy: -608.589 where: short stacking energy: -262.245 Base-Backbone interact. energy: 0.085 local terms energy: -283.492301 where: bonds (distance) C4'-P energy: -61.242 bonds (distance) P-C4' energy: -63.416 flat angles C4'-P-C4' energy: -62.162 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -69.879 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -839.526982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.526982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.954405 (E_RNA) where: Base-Base interactions energy: -591.620 where: short stacking energy: -239.619 Base-Backbone interact. energy: -1.373 local terms energy: -246.961576 where: bonds (distance) C4'-P energy: -49.538 bonds (distance) P-C4' energy: -58.688 flat angles C4'-P-C4' energy: -65.744 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -56.666 Dist. restrs. and SS energy: 0.427 (S_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: 127 Temperature: 1.300000 Total energy: -768.194317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.194317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.446585 (E_RNA) where: Base-Base interactions energy: -517.793 where: short stacking energy: -204.471 Base-Backbone interact. energy: -0.222 local terms energy: -253.431834 where: bonds (distance) C4'-P energy: -52.546 bonds (distance) P-C4' energy: -68.375 flat angles C4'-P-C4' energy: -60.080 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 3.252 (S_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: 127 Temperature: 1.350000 Total energy: -625.074838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.074838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.952649 (E_RNA) where: Base-Base interactions energy: -394.815 where: short stacking energy: -160.252 Base-Backbone interact. energy: -2.796 local terms energy: -238.342261 where: bonds (distance) C4'-P energy: -69.135 bonds (distance) P-C4' energy: -63.917 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: 10.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1270.272321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.272321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.254031 (E_RNA) where: Base-Base interactions energy: -894.432 where: short stacking energy: -362.404 Base-Backbone interact. energy: -0.497 local terms energy: -376.325646 where: bonds (distance) C4'-P energy: -69.241 bonds (distance) P-C4' energy: -68.537 flat angles C4'-P-C4' energy: -81.221 flat angles P-C4'-P energy: -48.868 tors. eta vs tors. theta energy: -108.459 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1163.103260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.103260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.482047 (E_RNA) where: Base-Base interactions energy: -791.621 where: short stacking energy: -326.055 Base-Backbone interact. energy: -2.795 local terms energy: -371.066330 where: bonds (distance) C4'-P energy: -68.016 bonds (distance) P-C4' energy: -76.180 flat angles C4'-P-C4' energy: -79.094 flat angles P-C4'-P energy: -50.387 tors. eta vs tors. theta energy: -97.389 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1119.849185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.849185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.129441 (E_RNA) where: Base-Base interactions energy: -785.271 where: short stacking energy: -328.008 Base-Backbone interact. energy: 0.618 local terms energy: -340.476548 where: bonds (distance) C4'-P energy: -62.374 bonds (distance) P-C4' energy: -58.470 flat angles C4'-P-C4' energy: -72.602 flat angles P-C4'-P energy: -45.804 tors. eta vs tors. theta energy: -101.227 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1033.133653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.133653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.531061 (E_RNA) where: Base-Base interactions energy: -720.411 where: short stacking energy: -290.580 Base-Backbone interact. energy: -1.375 local terms energy: -311.745157 where: bonds (distance) C4'-P energy: -58.710 bonds (distance) P-C4' energy: -61.873 flat angles C4'-P-C4' energy: -70.688 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -89.158 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -963.473310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.473310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.004417 (E_RNA) where: Base-Base interactions energy: -640.377 where: short stacking energy: -283.167 Base-Backbone interact. energy: -1.615 local terms energy: -330.012708 where: bonds (distance) C4'-P energy: -52.417 bonds (distance) P-C4' energy: -72.288 flat angles C4'-P-C4' energy: -69.611 flat angles P-C4'-P energy: -51.693 tors. eta vs tors. theta energy: -84.003 Dist. restrs. and SS energy: 8.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -906.114712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.114712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.440375 (E_RNA) where: Base-Base interactions energy: -600.068 where: short stacking energy: -260.527 Base-Backbone interact. energy: -0.883 local terms energy: -306.489818 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -60.460 flat angles C4'-P-C4' energy: -74.383 flat angles P-C4'-P energy: -49.123 tors. eta vs tors. theta energy: -70.758 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -890.961713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.961713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.828575 (E_RNA) where: Base-Base interactions energy: -595.084 where: short stacking energy: -250.586 Base-Backbone interact. energy: -3.004 local terms energy: -293.739862 where: bonds (distance) C4'-P energy: -59.331 bonds (distance) P-C4' energy: -64.220 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -45.005 tors. eta vs tors. theta energy: -71.486 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -817.845583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.845583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.270568 (E_RNA) where: Base-Base interactions energy: -567.167 where: short stacking energy: -227.336 Base-Backbone interact. energy: -1.255 local terms energy: -249.848532 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -57.344 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -55.755 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -764.783522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.783522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.191985 (E_RNA) where: Base-Base interactions energy: -512.503 where: short stacking energy: -203.700 Base-Backbone interact. energy: 0.469 local terms energy: -255.157022 where: bonds (distance) C4'-P energy: -58.512 bonds (distance) P-C4' energy: -57.185 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 2.408 (S_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: 128 Temperature: 1.350000 Total energy: -691.313862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.313862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.345146 (E_RNA) where: Base-Base interactions energy: -453.073 where: short stacking energy: -190.602 Base-Backbone interact. energy: -1.897 local terms energy: -241.375917 where: bonds (distance) C4'-P energy: -49.762 bonds (distance) P-C4' energy: -62.898 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1257.707198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.707198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.467057 (E_RNA) where: Base-Base interactions energy: -879.046 where: short stacking energy: -360.578 Base-Backbone interact. energy: -1.296 local terms energy: -378.124364 where: bonds (distance) C4'-P energy: -62.992 bonds (distance) P-C4' energy: -66.344 flat angles C4'-P-C4' energy: -81.501 flat angles P-C4'-P energy: -60.380 tors. eta vs tors. theta energy: -106.908 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1141.224927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.224927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.798831 (E_RNA) where: Base-Base interactions energy: -789.763 where: short stacking energy: -324.553 Base-Backbone interact. energy: -2.822 local terms energy: -350.213869 where: bonds (distance) C4'-P energy: -60.915 bonds (distance) P-C4' energy: -64.954 flat angles C4'-P-C4' energy: -75.731 flat angles P-C4'-P energy: -51.842 tors. eta vs tors. theta energy: -96.771 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1140.679801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.679801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.853045 (E_RNA) where: Base-Base interactions energy: -802.682 where: short stacking energy: -326.848 Base-Backbone interact. energy: 0.942 local terms energy: -340.112516 where: bonds (distance) C4'-P energy: -55.994 bonds (distance) P-C4' energy: -69.634 flat angles C4'-P-C4' energy: -69.762 flat angles P-C4'-P energy: -49.700 tors. eta vs tors. theta energy: -95.022 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1073.671053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.671053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.187391 (E_RNA) where: Base-Base interactions energy: -732.364 where: short stacking energy: -312.926 Base-Backbone interact. energy: -1.353 local terms energy: -340.470669 where: bonds (distance) C4'-P energy: -62.571 bonds (distance) P-C4' energy: -58.788 flat angles C4'-P-C4' energy: -78.940 flat angles P-C4'-P energy: -48.629 tors. eta vs tors. theta energy: -91.543 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -936.626805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.626805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.595286 (E_RNA) where: Base-Base interactions energy: -631.034 where: short stacking energy: -258.924 Base-Backbone interact. energy: -0.366 local terms energy: -307.195003 where: bonds (distance) C4'-P energy: -68.970 bonds (distance) P-C4' energy: -69.858 flat angles C4'-P-C4' energy: -61.059 flat angles P-C4'-P energy: -40.485 tors. eta vs tors. theta energy: -66.824 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -937.033403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.033403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.187165 (E_RNA) where: Base-Base interactions energy: -630.316 where: short stacking energy: -280.946 Base-Backbone interact. energy: -1.585 local terms energy: -307.285840 where: bonds (distance) C4'-P energy: -51.806 bonds (distance) P-C4' energy: -64.766 flat angles C4'-P-C4' energy: -67.870 flat angles P-C4'-P energy: -39.643 tors. eta vs tors. theta energy: -83.201 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -873.795042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.795042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.402337 (E_RNA) where: Base-Base interactions energy: -601.917 where: short stacking energy: -256.738 Base-Backbone interact. energy: -0.228 local terms energy: -275.256953 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -56.098 flat angles C4'-P-C4' energy: -59.349 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -70.387 Dist. restrs. and SS energy: 3.607 (S_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: 129 Temperature: 1.250000 Total energy: -816.059389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.059389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.662991 (E_RNA) where: Base-Base interactions energy: -547.005 where: short stacking energy: -231.523 Base-Backbone interact. energy: -0.002 local terms energy: -269.655794 where: bonds (distance) C4'-P energy: -56.718 bonds (distance) P-C4' energy: -60.566 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -58.513 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -704.703243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.703243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.197577 (E_RNA) where: Base-Base interactions energy: -467.869 where: short stacking energy: -196.530 Base-Backbone interact. energy: -1.414 local terms energy: -236.915087 where: bonds (distance) C4'-P energy: -60.012 bonds (distance) P-C4' energy: -63.074 flat angles C4'-P-C4' energy: -54.402 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 1.494 (S_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: 129 Temperature: 1.350000 Total energy: -754.238005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.238005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.724799 (E_RNA) where: Base-Base interactions energy: -492.844 where: short stacking energy: -220.959 Base-Backbone interact. energy: -1.881 local terms energy: -261.000232 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -64.945 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -40.615 tors. eta vs tors. theta energy: -65.659 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1258.644474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.644474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.974755 (E_RNA) where: Base-Base interactions energy: -884.668 where: short stacking energy: -365.673 Base-Backbone interact. energy: 3.811 local terms energy: -384.117872 where: bonds (distance) C4'-P energy: -67.958 bonds (distance) P-C4' energy: -70.035 flat angles C4'-P-C4' energy: -80.818 flat angles P-C4'-P energy: -53.275 tors. eta vs tors. theta energy: -112.031 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1159.419617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.419617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.671502 (E_RNA) where: Base-Base interactions energy: -800.313 where: short stacking energy: -325.557 Base-Backbone interact. energy: -1.258 local terms energy: -359.100456 where: bonds (distance) C4'-P energy: -65.747 bonds (distance) P-C4' energy: -68.711 flat angles C4'-P-C4' energy: -78.658 flat angles P-C4'-P energy: -54.342 tors. eta vs tors. theta energy: -91.642 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1125.295956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.295956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.377840 (E_RNA) where: Base-Base interactions energy: -766.630 where: short stacking energy: -326.022 Base-Backbone interact. energy: -1.424 local terms energy: -360.323899 where: bonds (distance) C4'-P energy: -72.445 bonds (distance) P-C4' energy: -68.416 flat angles C4'-P-C4' energy: -72.365 flat angles P-C4'-P energy: -42.685 tors. eta vs tors. theta energy: -104.413 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1030.511464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.511464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.562678 (E_RNA) where: Base-Base interactions energy: -704.586 where: short stacking energy: -318.253 Base-Backbone interact. energy: -0.830 local terms energy: -326.146784 where: bonds (distance) C4'-P energy: -61.191 bonds (distance) P-C4' energy: -63.601 flat angles C4'-P-C4' energy: -76.100 flat angles P-C4'-P energy: -41.953 tors. eta vs tors. theta energy: -83.302 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -999.088114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.088114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.680251 (E_RNA) where: Base-Base interactions energy: -671.827 where: short stacking energy: -290.489 Base-Backbone interact. energy: 0.841 local terms energy: -333.694235 where: bonds (distance) C4'-P energy: -64.556 bonds (distance) P-C4' energy: -68.644 flat angles C4'-P-C4' energy: -67.488 flat angles P-C4'-P energy: -50.219 tors. eta vs tors. theta energy: -82.787 Dist. restrs. and SS energy: 5.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -897.656753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.656753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.541645 (E_RNA) where: Base-Base interactions energy: -590.021 where: short stacking energy: -253.489 Base-Backbone interact. energy: -1.627 local terms energy: -309.893412 where: bonds (distance) C4'-P energy: -57.756 bonds (distance) P-C4' energy: -69.385 flat angles C4'-P-C4' energy: -62.987 flat angles P-C4'-P energy: -48.176 tors. eta vs tors. theta energy: -71.589 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -871.145798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.145798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.246191 (E_RNA) where: Base-Base interactions energy: -594.197 where: short stacking energy: -243.551 Base-Backbone interact. energy: 2.637 local terms energy: -281.686999 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -61.627 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -48.191 tors. eta vs tors. theta energy: -64.190 Dist. restrs. and SS energy: 2.100 (S_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: 130 Temperature: 1.250000 Total energy: -805.409013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.409013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.183146 (E_RNA) where: Base-Base interactions energy: -554.676 where: short stacking energy: -221.968 Base-Backbone interact. energy: -1.424 local terms energy: -253.083590 where: bonds (distance) C4'-P energy: -54.616 bonds (distance) P-C4' energy: -54.700 flat angles C4'-P-C4' energy: -62.991 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -750.493062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.493062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.469937 (E_RNA) where: Base-Base interactions energy: -495.887 where: short stacking energy: -210.958 Base-Backbone interact. energy: -2.839 local terms energy: -261.743214 where: bonds (distance) C4'-P energy: -60.263 bonds (distance) P-C4' energy: -54.593 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -61.919 Dist. restrs. and SS energy: 9.977 (S_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: 130 Temperature: 1.350000 Total energy: -658.715703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.715703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.656333 (E_RNA) where: Base-Base interactions energy: -423.249 where: short stacking energy: -181.041 Base-Backbone interact. energy: 0.065 local terms energy: -237.471784 where: bonds (distance) C4'-P energy: -71.531 bonds (distance) P-C4' energy: -56.115 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -28.993 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1253.372484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.372484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.082940 (E_RNA) where: Base-Base interactions energy: -888.172 where: short stacking energy: -365.819 Base-Backbone interact. energy: -0.182 local terms energy: -372.728219 where: bonds (distance) C4'-P energy: -72.520 bonds (distance) P-C4' energy: -56.404 flat angles C4'-P-C4' energy: -73.406 flat angles P-C4'-P energy: -62.574 tors. eta vs tors. theta energy: -107.825 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. 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: -1130.589410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.589410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.001108 (E_RNA) where: Base-Base interactions energy: -774.786 where: short stacking energy: -315.243 Base-Backbone interact. energy: 0.654 local terms energy: -357.868779 where: bonds (distance) C4'-P energy: -67.934 bonds (distance) P-C4' energy: -66.331 flat angles C4'-P-C4' energy: -83.455 flat angles P-C4'-P energy: -51.635 tors. eta vs tors. theta energy: -88.513 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. 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: -1083.257175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.257175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.608468 (E_RNA) where: Base-Base interactions energy: -756.403 where: short stacking energy: -315.830 Base-Backbone interact. energy: -0.793 local terms energy: -332.412471 where: bonds (distance) C4'-P energy: -57.043 bonds (distance) P-C4' energy: -64.395 flat angles C4'-P-C4' energy: -77.233 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -99.284 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1076.776792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.776792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.661445 (E_RNA) where: Base-Base interactions energy: -731.797 where: short stacking energy: -339.078 Base-Backbone interact. energy: 3.424 local terms energy: -353.288558 where: bonds (distance) C4'-P energy: -62.811 bonds (distance) P-C4' energy: -70.443 flat angles C4'-P-C4' energy: -70.019 flat angles P-C4'-P energy: -50.461 tors. eta vs tors. theta energy: -99.555 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1007.355942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.355942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.655994 (E_RNA) where: Base-Base interactions energy: -682.450 where: short stacking energy: -277.842 Base-Backbone interact. energy: -0.987 local terms energy: -325.218590 where: bonds (distance) C4'-P energy: -54.703 bonds (distance) P-C4' energy: -64.451 flat angles C4'-P-C4' energy: -70.697 flat angles P-C4'-P energy: -53.722 tors. eta vs tors. theta energy: -81.645 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -923.724118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.724118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.379091 (E_RNA) where: Base-Base interactions energy: -634.135 where: short stacking energy: -285.405 Base-Backbone interact. energy: -1.125 local terms energy: -290.118840 where: bonds (distance) C4'-P energy: -55.813 bonds (distance) P-C4' energy: -70.058 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -69.900 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -875.466498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.466498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.793530 (E_RNA) where: Base-Base interactions energy: -557.408 where: short stacking energy: -246.592 Base-Backbone interact. energy: -1.208 local terms energy: -320.177377 where: bonds (distance) C4'-P energy: -66.699 bonds (distance) P-C4' energy: -61.630 flat angles C4'-P-C4' energy: -73.006 flat angles P-C4'-P energy: -51.064 tors. eta vs tors. theta energy: -67.778 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -802.227743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.227743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.891130 (E_RNA) where: Base-Base interactions energy: -534.186 where: short stacking energy: -218.031 Base-Backbone interact. energy: 0.972 local terms energy: -274.677181 where: bonds (distance) C4'-P energy: -58.689 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -56.670 flat angles P-C4'-P energy: -44.598 tors. eta vs tors. theta energy: -62.195 Dist. restrs. and SS energy: 5.663 (S_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: 131 Temperature: 1.300000 Total energy: -748.050805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.050805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.698231 (E_RNA) where: Base-Base interactions energy: -503.686 where: short stacking energy: -210.631 Base-Backbone interact. energy: -1.461 local terms energy: -251.551464 where: bonds (distance) C4'-P energy: -54.479 bonds (distance) P-C4' energy: -52.840 flat angles C4'-P-C4' energy: -68.294 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 8.647 (S_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: 131 Temperature: 1.350000 Total energy: -695.601023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.601023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.836193 (E_RNA) where: Base-Base interactions energy: -460.455 where: short stacking energy: -185.724 Base-Backbone interact. energy: 1.736 local terms energy: -240.116779 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -60.963 flat angles C4'-P-C4' energy: -56.883 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1247.702665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.702665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.204592 (E_RNA) where: Base-Base interactions energy: -879.547 where: short stacking energy: -370.774 Base-Backbone interact. energy: -0.987 local terms energy: -372.670793 where: bonds (distance) C4'-P energy: -60.512 bonds (distance) P-C4' energy: -64.102 flat angles C4'-P-C4' energy: -77.364 flat angles P-C4'-P energy: -60.458 tors. eta vs tors. theta energy: -110.235 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. 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: -1127.169830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.169830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.401671 (E_RNA) where: Base-Base interactions energy: -773.270 where: short stacking energy: -327.399 Base-Backbone interact. energy: 0.346 local terms energy: -355.477082 where: bonds (distance) C4'-P energy: -75.916 bonds (distance) P-C4' energy: -66.928 flat angles C4'-P-C4' energy: -74.722 flat angles P-C4'-P energy: -45.182 tors. eta vs tors. theta energy: -92.729 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1065.553327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.553327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.797523 (E_RNA) where: Base-Base interactions energy: -738.299 where: short stacking energy: -329.454 Base-Backbone interact. energy: -1.718 local terms energy: -329.780756 where: bonds (distance) C4'-P energy: -58.760 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -71.011 flat angles P-C4'-P energy: -51.318 tors. eta vs tors. theta energy: -96.427 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1036.463854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.463854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.852863 (E_RNA) where: Base-Base interactions energy: -706.318 where: short stacking energy: -298.913 Base-Backbone interact. energy: -0.066 local terms energy: -331.469490 where: bonds (distance) C4'-P energy: -67.620 bonds (distance) P-C4' energy: -63.087 flat angles C4'-P-C4' energy: -71.053 flat angles P-C4'-P energy: -39.314 tors. eta vs tors. theta energy: -90.396 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1040.566977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.566977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.897066 (E_RNA) where: Base-Base interactions energy: -703.034 where: short stacking energy: -309.589 Base-Backbone interact. energy: -1.922 local terms energy: -336.941780 where: bonds (distance) C4'-P energy: -57.036 bonds (distance) P-C4' energy: -64.387 flat angles C4'-P-C4' energy: -68.091 flat angles P-C4'-P energy: -54.111 tors. eta vs tors. theta energy: -93.316 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -873.661637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.661637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.442093 (E_RNA) where: Base-Base interactions energy: -589.082 where: short stacking energy: -254.634 Base-Backbone interact. energy: -1.335 local terms energy: -285.024608 where: bonds (distance) C4'-P energy: -57.761 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -67.910 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -60.756 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -865.250306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.250306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.944471 (E_RNA) where: Base-Base interactions energy: -590.094 where: short stacking energy: -264.634 Base-Backbone interact. energy: -0.685 local terms energy: -279.165966 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -57.152 flat angles C4'-P-C4' energy: -63.187 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -76.580 Dist. restrs. and SS energy: 4.694 (S_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: 132 Temperature: 1.250000 Total energy: -846.069788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.069788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.661947 (E_RNA) where: Base-Base interactions energy: -563.192 where: short stacking energy: -235.288 Base-Backbone interact. energy: -1.440 local terms energy: -282.029169 where: bonds (distance) C4'-P energy: -52.777 bonds (distance) P-C4' energy: -64.066 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -49.904 tors. eta vs tors. theta energy: -56.883 Dist. restrs. and SS energy: 0.592 (S_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: 132 Temperature: 1.300000 Total energy: -757.065753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.065753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.588172 (E_RNA) where: Base-Base interactions energy: -529.833 where: short stacking energy: -208.362 Base-Backbone interact. energy: -1.904 local terms energy: -230.851979 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -58.720 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 5.522 (S_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: 132 Temperature: 1.350000 Total energy: -697.739567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.739567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.928331 (E_RNA) where: Base-Base interactions energy: -469.770 where: short stacking energy: -207.081 Base-Backbone interact. energy: 5.498 local terms energy: -242.655771 where: bonds (distance) C4'-P energy: -52.241 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -41.827 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 9.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1250.267949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.267949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.558404 (E_RNA) where: Base-Base interactions energy: -882.961 where: short stacking energy: -371.581 Base-Backbone interact. energy: -0.677 local terms energy: -367.920218 where: bonds (distance) C4'-P energy: -55.761 bonds (distance) P-C4' energy: -78.439 flat angles C4'-P-C4' energy: -70.150 flat angles P-C4'-P energy: -53.481 tors. eta vs tors. theta energy: -110.089 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1135.641594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.641594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.845499 (E_RNA) where: Base-Base interactions energy: -789.499 where: short stacking energy: -328.546 Base-Backbone interact. energy: -0.765 local terms energy: -346.581215 where: bonds (distance) C4'-P energy: -63.691 bonds (distance) P-C4' energy: -70.419 flat angles C4'-P-C4' energy: -69.222 flat angles P-C4'-P energy: -51.072 tors. eta vs tors. theta energy: -92.177 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1093.072135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.072135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.905481 (E_RNA) where: Base-Base interactions energy: -761.706 where: short stacking energy: -310.628 Base-Backbone interact. energy: -0.812 local terms energy: -334.387465 where: bonds (distance) C4'-P energy: -65.227 bonds (distance) P-C4' energy: -69.711 flat angles C4'-P-C4' energy: -72.631 flat angles P-C4'-P energy: -40.806 tors. eta vs tors. theta energy: -86.013 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1055.234136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.234136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.951468 (E_RNA) where: Base-Base interactions energy: -705.607 where: short stacking energy: -317.880 Base-Backbone interact. energy: -1.502 local terms energy: -349.842893 where: bonds (distance) C4'-P energy: -59.452 bonds (distance) P-C4' energy: -69.118 flat angles C4'-P-C4' energy: -74.902 flat angles P-C4'-P energy: -50.263 tors. eta vs tors. theta energy: -96.109 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. 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: -1003.804645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.804645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.792363 (E_RNA) where: Base-Base interactions energy: -697.470 where: short stacking energy: -298.196 Base-Backbone interact. energy: 0.501 local terms energy: -309.823869 where: bonds (distance) C4'-P energy: -56.646 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -69.738 flat angles P-C4'-P energy: -45.351 tors. eta vs tors. theta energy: -84.307 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. 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: -903.904548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.904548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.891621 (E_RNA) where: Base-Base interactions energy: -613.054 where: short stacking energy: -263.698 Base-Backbone interact. energy: -1.617 local terms energy: -293.220237 where: bonds (distance) C4'-P energy: -59.388 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -63.524 flat angles P-C4'-P energy: -41.210 tors. eta vs tors. theta energy: -78.326 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -866.233822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.233822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.649893 (E_RNA) where: Base-Base interactions energy: -569.800 where: short stacking energy: -235.544 Base-Backbone interact. energy: -1.936 local terms energy: -296.914457 where: bonds (distance) C4'-P energy: -57.940 bonds (distance) P-C4' energy: -66.211 flat angles C4'-P-C4' energy: -65.228 flat angles P-C4'-P energy: -41.731 tors. eta vs tors. theta energy: -65.805 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -837.303262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.303262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.782950 (E_RNA) where: Base-Base interactions energy: -548.590 where: short stacking energy: -238.086 Base-Backbone interact. energy: -0.930 local terms energy: -288.263170 where: bonds (distance) C4'-P energy: -58.057 bonds (distance) P-C4' energy: -58.112 flat angles C4'-P-C4' energy: -65.786 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: -65.047 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -768.273123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.273123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.972807 (E_RNA) where: Base-Base interactions energy: -506.931 where: short stacking energy: -196.059 Base-Backbone interact. energy: -0.870 local terms energy: -267.171972 where: bonds (distance) C4'-P energy: -62.839 bonds (distance) P-C4' energy: -58.488 flat angles C4'-P-C4' energy: -60.489 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 6.700 (S_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: 133 Temperature: 1.350000 Total energy: -734.641383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.641383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.146113 (E_RNA) where: Base-Base interactions energy: -491.866 where: short stacking energy: -187.698 Base-Backbone interact. energy: 1.756 local terms energy: -248.035761 where: bonds (distance) C4'-P energy: -59.284 bonds (distance) P-C4' energy: -56.828 flat angles C4'-P-C4' energy: -54.845 flat angles P-C4'-P energy: -41.342 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1225.817897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.817897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.671572 (E_RNA) where: Base-Base interactions energy: -855.626 where: short stacking energy: -363.935 Base-Backbone interact. energy: -0.123 local terms energy: -370.922731 where: bonds (distance) C4'-P energy: -69.716 bonds (distance) P-C4' energy: -59.210 flat angles C4'-P-C4' energy: -77.924 flat angles P-C4'-P energy: -53.911 tors. eta vs tors. theta energy: -110.161 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1155.429581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.429581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.847471 (E_RNA) where: Base-Base interactions energy: -800.537 where: short stacking energy: -334.693 Base-Backbone interact. energy: 0.283 local terms energy: -355.594326 where: bonds (distance) C4'-P energy: -68.168 bonds (distance) P-C4' energy: -58.031 flat angles C4'-P-C4' energy: -73.187 flat angles P-C4'-P energy: -54.655 tors. eta vs tors. theta energy: -101.553 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1104.802336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.802336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.506014 (E_RNA) where: Base-Base interactions energy: -757.782 where: short stacking energy: -337.275 Base-Backbone interact. energy: 3.934 local terms energy: -351.657913 where: bonds (distance) C4'-P energy: -62.913 bonds (distance) P-C4' energy: -66.655 flat angles C4'-P-C4' energy: -69.624 flat angles P-C4'-P energy: -47.482 tors. eta vs tors. theta energy: -104.984 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1039.665600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.665600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.938652 (E_RNA) where: Base-Base interactions energy: -708.097 where: short stacking energy: -294.888 Base-Backbone interact. energy: -1.922 local terms energy: -332.919630 where: bonds (distance) C4'-P energy: -66.562 bonds (distance) P-C4' energy: -58.221 flat angles C4'-P-C4' energy: -62.755 flat angles P-C4'-P energy: -52.168 tors. eta vs tors. theta energy: -93.214 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -974.729683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.729683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.883688 (E_RNA) where: Base-Base interactions energy: -633.590 where: short stacking energy: -284.113 Base-Backbone interact. energy: -2.099 local terms energy: -341.194819 where: bonds (distance) C4'-P energy: -66.993 bonds (distance) P-C4' energy: -68.072 flat angles C4'-P-C4' energy: -72.134 flat angles P-C4'-P energy: -48.087 tors. eta vs tors. theta energy: -85.909 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. 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: -922.580049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.580049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.216054 (E_RNA) where: Base-Base interactions energy: -611.985 where: short stacking energy: -271.837 Base-Backbone interact. energy: -0.981 local terms energy: -312.249797 where: bonds (distance) C4'-P energy: -65.091 bonds (distance) P-C4' energy: -69.720 flat angles C4'-P-C4' energy: -65.066 flat angles P-C4'-P energy: -40.965 tors. eta vs tors. theta energy: -71.407 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -856.419804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.419804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.887150 (E_RNA) where: Base-Base interactions energy: -582.145 where: short stacking energy: -262.472 Base-Backbone interact. energy: -1.152 local terms energy: -278.591061 where: bonds (distance) C4'-P energy: -49.795 bonds (distance) P-C4' energy: -56.405 flat angles C4'-P-C4' energy: -71.287 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -69.707 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -878.652680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.652680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.030281 (E_RNA) where: Base-Base interactions energy: -585.283 where: short stacking energy: -234.246 Base-Backbone interact. energy: -2.290 local terms energy: -295.457895 where: bonds (distance) C4'-P energy: -67.295 bonds (distance) P-C4' energy: -69.067 flat angles C4'-P-C4' energy: -58.578 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -63.024 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -749.469966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.469966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.564536 (E_RNA) where: Base-Base interactions energy: -491.489 where: short stacking energy: -218.792 Base-Backbone interact. energy: -1.715 local terms energy: -260.360531 where: bonds (distance) C4'-P energy: -63.621 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -56.694 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -57.240 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -700.053277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.053277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.597093 (E_RNA) where: Base-Base interactions energy: -483.868 where: short stacking energy: -198.795 Base-Backbone interact. energy: 1.303 local terms energy: -219.032303 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -55.880 flat angles C4'-P-C4' energy: -61.225 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1244.402651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.402651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.735298 (E_RNA) where: Base-Base interactions energy: -872.894 where: short stacking energy: -373.494 Base-Backbone interact. energy: -0.720 local terms energy: -371.121082 where: bonds (distance) C4'-P energy: -74.531 bonds (distance) P-C4' energy: -70.169 flat angles C4'-P-C4' energy: -75.159 flat angles P-C4'-P energy: -45.412 tors. eta vs tors. theta energy: -105.851 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1137.010686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.010686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.682887 (E_RNA) where: Base-Base interactions energy: -788.331 where: short stacking energy: -316.945 Base-Backbone interact. energy: 0.819 local terms energy: -350.170624 where: bonds (distance) C4'-P energy: -69.866 bonds (distance) P-C4' energy: -70.562 flat angles C4'-P-C4' energy: -67.780 flat angles P-C4'-P energy: -49.523 tors. eta vs tors. theta energy: -92.439 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1089.144571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.144571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.267654 (E_RNA) where: Base-Base interactions energy: -759.126 where: short stacking energy: -321.693 Base-Backbone interact. energy: 0.534 local terms energy: -332.676046 where: bonds (distance) C4'-P energy: -68.677 bonds (distance) P-C4' energy: -60.701 flat angles C4'-P-C4' energy: -72.234 flat angles P-C4'-P energy: -46.791 tors. eta vs tors. theta energy: -84.272 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1034.880351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.880351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.054083 (E_RNA) where: Base-Base interactions energy: -693.462 where: short stacking energy: -305.299 Base-Backbone interact. energy: -0.303 local terms energy: -344.289304 where: bonds (distance) C4'-P energy: -57.794 bonds (distance) P-C4' energy: -72.975 flat angles C4'-P-C4' energy: -81.343 flat angles P-C4'-P energy: -47.283 tors. eta vs tors. theta energy: -84.895 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1009.215882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.215882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.182605 (E_RNA) where: Base-Base interactions energy: -701.661 where: short stacking energy: -295.437 Base-Backbone interact. energy: -2.733 local terms energy: -306.788983 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -62.497 flat angles C4'-P-C4' energy: -65.305 flat angles P-C4'-P energy: -41.175 tors. eta vs tors. theta energy: -84.587 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -877.171987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.171987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.503604 (E_RNA) where: Base-Base interactions energy: -588.482 where: short stacking energy: -257.290 Base-Backbone interact. energy: -1.409 local terms energy: -293.612614 where: bonds (distance) C4'-P energy: -57.478 bonds (distance) P-C4' energy: -66.325 flat angles C4'-P-C4' energy: -59.635 flat angles P-C4'-P energy: -48.009 tors. eta vs tors. theta energy: -62.166 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. 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: -891.700528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.700528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.586492 (E_RNA) where: Base-Base interactions energy: -590.175 where: short stacking energy: -247.635 Base-Backbone interact. energy: -2.052 local terms energy: -300.359415 where: bonds (distance) C4'-P energy: -58.951 bonds (distance) P-C4' energy: -61.999 flat angles C4'-P-C4' energy: -63.204 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -75.603 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -896.392041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.392041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.170595 (E_RNA) where: Base-Base interactions energy: -622.187 where: short stacking energy: -266.633 Base-Backbone interact. energy: -1.040 local terms energy: -276.943773 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -63.777 flat angles C4'-P-C4' energy: -57.363 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -71.708 Dist. restrs. and SS energy: 3.779 (S_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: 135 Temperature: 1.300000 Total energy: -747.774815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.774815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.316871 (E_RNA) where: Base-Base interactions energy: -509.378 where: short stacking energy: -230.425 Base-Backbone interact. energy: -1.927 local terms energy: -240.011614 where: bonds (distance) C4'-P energy: -52.172 bonds (distance) P-C4' energy: -63.123 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 3.542 (S_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: 135 Temperature: 1.350000 Total energy: -687.305596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.305596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.572456 (E_RNA) where: Base-Base interactions energy: -458.613 where: short stacking energy: -172.853 Base-Backbone interact. energy: -0.659 local terms energy: -231.300868 where: bonds (distance) C4'-P energy: -57.385 bonds (distance) P-C4' energy: -53.293 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1255.486220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.486220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.616310 (E_RNA) where: Base-Base interactions energy: -868.072 where: short stacking energy: -367.190 Base-Backbone interact. energy: -2.877 local terms energy: -384.667318 where: bonds (distance) C4'-P energy: -57.760 bonds (distance) P-C4' energy: -71.612 flat angles C4'-P-C4' energy: -85.272 flat angles P-C4'-P energy: -57.510 tors. eta vs tors. theta energy: -112.513 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1149.760163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.760163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.705153 (E_RNA) where: Base-Base interactions energy: -795.021 where: short stacking energy: -322.025 Base-Backbone interact. energy: 0.217 local terms energy: -355.901493 where: bonds (distance) C4'-P energy: -69.988 bonds (distance) P-C4' energy: -67.941 flat angles C4'-P-C4' energy: -72.299 flat angles P-C4'-P energy: -52.786 tors. eta vs tors. theta energy: -92.888 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1124.164273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.164273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.459387 (E_RNA) where: Base-Base interactions energy: -774.377 where: short stacking energy: -320.547 Base-Backbone interact. energy: 0.317 local terms energy: -353.399738 where: bonds (distance) C4'-P energy: -61.353 bonds (distance) P-C4' energy: -67.635 flat angles C4'-P-C4' energy: -74.299 flat angles P-C4'-P energy: -47.556 tors. eta vs tors. theta energy: -102.557 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1047.092484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.092484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.834794 (E_RNA) where: Base-Base interactions energy: -728.356 where: short stacking energy: -293.718 Base-Backbone interact. energy: -1.011 local terms energy: -319.468202 where: bonds (distance) C4'-P energy: -63.983 bonds (distance) P-C4' energy: -65.710 flat angles C4'-P-C4' energy: -71.901 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -81.488 Dist. restrs. and SS energy: 1.742 (S_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: 136 Temperature: 1.100000 Total energy: -1001.913314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.913314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.826752 (E_RNA) where: Base-Base interactions energy: -668.361 where: short stacking energy: -275.784 Base-Backbone interact. energy: -1.132 local terms energy: -335.333965 where: bonds (distance) C4'-P energy: -58.306 bonds (distance) P-C4' energy: -56.901 flat angles C4'-P-C4' energy: -73.515 flat angles P-C4'-P energy: -58.126 tors. eta vs tors. theta energy: -88.486 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -899.308168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.308168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.213362 (E_RNA) where: Base-Base interactions energy: -588.752 where: short stacking energy: -250.214 Base-Backbone interact. energy: -1.779 local terms energy: -309.682739 where: bonds (distance) C4'-P energy: -70.236 bonds (distance) P-C4' energy: -66.136 flat angles C4'-P-C4' energy: -62.224 flat angles P-C4'-P energy: -40.802 tors. eta vs tors. theta energy: -70.284 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -870.865197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.865197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.934015 (E_RNA) where: Base-Base interactions energy: -584.415 where: short stacking energy: -239.898 Base-Backbone interact. energy: -1.958 local terms energy: -285.560390 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -61.875 flat angles C4'-P-C4' energy: -68.361 flat angles P-C4'-P energy: -44.295 tors. eta vs tors. theta energy: -62.685 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -834.229556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.229556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.974406 (E_RNA) where: Base-Base interactions energy: -557.225 where: short stacking energy: -233.524 Base-Backbone interact. energy: -0.845 local terms energy: -277.904007 where: bonds (distance) C4'-P energy: -57.854 bonds (distance) P-C4' energy: -54.340 flat angles C4'-P-C4' energy: -61.205 flat angles P-C4'-P energy: -43.585 tors. eta vs tors. theta energy: -60.921 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -779.258012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.258012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.063111 (E_RNA) where: Base-Base interactions energy: -509.574 where: short stacking energy: -221.734 Base-Backbone interact. energy: -0.465 local terms energy: -272.023646 where: bonds (distance) C4'-P energy: -61.876 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -61.520 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -63.194 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -659.219132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.219132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.028934 (E_RNA) where: Base-Base interactions energy: -440.170 where: short stacking energy: -174.127 Base-Backbone interact. energy: 0.032 local terms energy: -224.890816 where: bonds (distance) C4'-P energy: -52.201 bonds (distance) P-C4' energy: -59.846 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1260.888606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.888606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.176972 (E_RNA) where: Base-Base interactions energy: -874.464 where: short stacking energy: -356.410 Base-Backbone interact. energy: -3.023 local terms energy: -383.690178 where: bonds (distance) C4'-P energy: -70.772 bonds (distance) P-C4' energy: -76.258 flat angles C4'-P-C4' energy: -77.148 flat angles P-C4'-P energy: -52.794 tors. eta vs tors. theta energy: -106.718 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1160.244641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.244641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.070228 (E_RNA) where: Base-Base interactions energy: -780.757 where: short stacking energy: -338.308 Base-Backbone interact. energy: -1.256 local terms energy: -379.057400 where: bonds (distance) C4'-P energy: -70.844 bonds (distance) P-C4' energy: -67.885 flat angles C4'-P-C4' energy: -80.334 flat angles P-C4'-P energy: -52.947 tors. eta vs tors. theta energy: -107.048 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1118.632772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.632772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.746948 (E_RNA) where: Base-Base interactions energy: -757.262 where: short stacking energy: -324.562 Base-Backbone interact. energy: -2.272 local terms energy: -360.212793 where: bonds (distance) C4'-P energy: -67.208 bonds (distance) P-C4' energy: -75.151 flat angles C4'-P-C4' energy: -71.957 flat angles P-C4'-P energy: -59.987 tors. eta vs tors. theta energy: -85.910 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1047.077982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.077982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.895598 (E_RNA) where: Base-Base interactions energy: -710.787 where: short stacking energy: -300.345 Base-Backbone interact. energy: 1.359 local terms energy: -339.468145 where: bonds (distance) C4'-P energy: -72.466 bonds (distance) P-C4' energy: -57.338 flat angles C4'-P-C4' energy: -68.963 flat angles P-C4'-P energy: -54.446 tors. eta vs tors. theta energy: -86.256 Dist. restrs. and SS energy: 1.818 (S_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: 137 Temperature: 1.100000 Total energy: -983.872978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.872978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.586978 (E_RNA) where: Base-Base interactions energy: -662.781 where: short stacking energy: -280.159 Base-Backbone interact. energy: -0.680 local terms energy: -321.125473 where: bonds (distance) C4'-P energy: -60.774 bonds (distance) P-C4' energy: -64.092 flat angles C4'-P-C4' energy: -66.031 flat angles P-C4'-P energy: -48.326 tors. eta vs tors. theta energy: -81.904 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -925.374426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.374426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.662831 (E_RNA) where: Base-Base interactions energy: -608.191 where: short stacking energy: -244.038 Base-Backbone interact. energy: -1.776 local terms energy: -316.695342 where: bonds (distance) C4'-P energy: -69.026 bonds (distance) P-C4' energy: -60.795 flat angles C4'-P-C4' energy: -72.794 flat angles P-C4'-P energy: -41.783 tors. eta vs tors. theta energy: -72.298 Dist. restrs. and SS energy: 1.288 (S_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: 137 Temperature: 1.200000 Total energy: -881.068557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.068557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.322684 (E_RNA) where: Base-Base interactions energy: -595.417 where: short stacking energy: -266.786 Base-Backbone interact. energy: 1.398 local terms energy: -289.303608 where: bonds (distance) C4'-P energy: -55.006 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -66.893 flat angles P-C4'-P energy: -48.687 tors. eta vs tors. theta energy: -67.759 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -848.274003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.274003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.961712 (E_RNA) where: Base-Base interactions energy: -582.856 where: short stacking energy: -225.192 Base-Backbone interact. energy: -0.741 local terms energy: -267.364643 where: bonds (distance) C4'-P energy: -62.830 bonds (distance) P-C4' energy: -58.219 flat angles C4'-P-C4' energy: -55.217 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -59.765 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -765.928831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.928831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.558284 (E_RNA) where: Base-Base interactions energy: -523.740 where: short stacking energy: -213.880 Base-Backbone interact. energy: -1.616 local terms energy: -243.202290 where: bonds (distance) C4'-P energy: -55.516 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 2.629 (S_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: 137 Temperature: 1.350000 Total energy: -665.961845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.961845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.693264 (E_RNA) where: Base-Base interactions energy: -455.499 where: short stacking energy: -177.786 Base-Backbone interact. energy: -1.981 local terms energy: -214.213125 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 5.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1258.123919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.123919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.224135 (E_RNA) where: Base-Base interactions energy: -879.333 where: short stacking energy: -360.882 Base-Backbone interact. energy: 2.699 local terms energy: -382.590264 where: bonds (distance) C4'-P energy: -71.978 bonds (distance) P-C4' energy: -64.866 flat angles C4'-P-C4' energy: -79.184 flat angles P-C4'-P energy: -56.884 tors. eta vs tors. theta energy: -109.678 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1158.206143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.206143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.932731 (E_RNA) where: Base-Base interactions energy: -779.662 where: short stacking energy: -342.451 Base-Backbone interact. energy: -0.483 local terms energy: -378.787843 where: bonds (distance) C4'-P energy: -71.887 bonds (distance) P-C4' energy: -69.708 flat angles C4'-P-C4' energy: -75.519 flat angles P-C4'-P energy: -56.991 tors. eta vs tors. theta energy: -104.683 Dist. restrs. and SS energy: 0.727 (S_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: 138 Temperature: 1.000000 Total energy: -1140.714574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.714574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.104703 (E_RNA) where: Base-Base interactions energy: -798.629 where: short stacking energy: -334.605 Base-Backbone interact. energy: -0.984 local terms energy: -342.491338 where: bonds (distance) C4'-P energy: -65.672 bonds (distance) P-C4' energy: -72.220 flat angles C4'-P-C4' energy: -72.152 flat angles P-C4'-P energy: -43.226 tors. eta vs tors. theta energy: -89.221 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1028.272710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.272710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.351301 (E_RNA) where: Base-Base interactions energy: -706.671 where: short stacking energy: -292.040 Base-Backbone interact. energy: -2.383 local terms energy: -321.297078 where: bonds (distance) C4'-P energy: -57.788 bonds (distance) P-C4' energy: -65.179 flat angles C4'-P-C4' energy: -68.420 flat angles P-C4'-P energy: -47.849 tors. eta vs tors. theta energy: -82.061 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1046.328475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.328475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.402230 (E_RNA) where: Base-Base interactions energy: -720.594 where: short stacking energy: -308.862 Base-Backbone interact. energy: -1.110 local terms energy: -325.698241 where: bonds (distance) C4'-P energy: -66.857 bonds (distance) P-C4' energy: -66.775 flat angles C4'-P-C4' energy: -67.083 flat angles P-C4'-P energy: -43.140 tors. eta vs tors. theta energy: -81.844 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -888.455869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.455869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.279835 (E_RNA) where: Base-Base interactions energy: -599.816 where: short stacking energy: -253.976 Base-Backbone interact. energy: 1.233 local terms energy: -291.695992 where: bonds (distance) C4'-P energy: -62.157 bonds (distance) P-C4' energy: -59.305 flat angles C4'-P-C4' energy: -60.255 flat angles P-C4'-P energy: -42.566 tors. eta vs tors. theta energy: -67.412 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -864.477763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.477763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.729742 (E_RNA) where: Base-Base interactions energy: -577.243 where: short stacking energy: -243.597 Base-Backbone interact. energy: 0.191 local terms energy: -289.678167 where: bonds (distance) C4'-P energy: -61.769 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -66.468 flat angles P-C4'-P energy: -45.183 tors. eta vs tors. theta energy: -61.644 Dist. restrs. and SS energy: 2.252 (S_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: 138 Temperature: 1.250000 Total energy: -813.436251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.436251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.157620 (E_RNA) where: Base-Base interactions energy: -540.522 where: short stacking energy: -229.063 Base-Backbone interact. energy: -0.748 local terms energy: -274.888118 where: bonds (distance) C4'-P energy: -57.695 bonds (distance) P-C4' energy: -57.313 flat angles C4'-P-C4' energy: -57.567 flat angles P-C4'-P energy: -43.242 tors. eta vs tors. theta energy: -59.071 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -783.449758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.449758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.356259 (E_RNA) where: Base-Base interactions energy: -522.470 where: short stacking energy: -198.346 Base-Backbone interact. energy: 0.354 local terms energy: -263.240631 where: bonds (distance) C4'-P energy: -68.638 bonds (distance) P-C4' energy: -60.414 flat angles C4'-P-C4' energy: -59.450 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -44.292 Dist. restrs. and SS energy: 1.907 (S_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: 138 Temperature: 1.350000 Total energy: -664.984154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.984154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.436222 (E_RNA) where: Base-Base interactions energy: -446.879 where: short stacking energy: -184.967 Base-Backbone interact. energy: -2.406 local terms energy: -220.151532 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -73.561 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1230.636705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.636705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.202377 (E_RNA) where: Base-Base interactions energy: -860.334 where: short stacking energy: -362.195 Base-Backbone interact. energy: -1.746 local terms energy: -369.122501 where: bonds (distance) C4'-P energy: -70.571 bonds (distance) P-C4' energy: -65.854 flat angles C4'-P-C4' energy: -76.806 flat angles P-C4'-P energy: -45.848 tors. eta vs tors. theta energy: -110.043 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1178.121767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.121767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.679021 (E_RNA) where: Base-Base interactions energy: -810.451 where: short stacking energy: -364.967 Base-Backbone interact. energy: -0.121 local terms energy: -368.107047 where: bonds (distance) C4'-P energy: -60.532 bonds (distance) P-C4' energy: -72.492 flat angles C4'-P-C4' energy: -73.398 flat angles P-C4'-P energy: -53.374 tors. eta vs tors. theta energy: -108.311 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1130.420634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.420634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.061092 (E_RNA) where: Base-Base interactions energy: -798.757 where: short stacking energy: -322.002 Base-Backbone interact. energy: -2.213 local terms energy: -330.090735 where: bonds (distance) C4'-P energy: -69.308 bonds (distance) P-C4' energy: -59.365 flat angles C4'-P-C4' energy: -64.244 flat angles P-C4'-P energy: -47.484 tors. eta vs tors. theta energy: -89.690 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. 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: -1041.360311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.360311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.134450 (E_RNA) where: Base-Base interactions energy: -699.884 where: short stacking energy: -287.800 Base-Backbone interact. energy: -0.186 local terms energy: -342.064863 where: bonds (distance) C4'-P energy: -67.796 bonds (distance) P-C4' energy: -67.628 flat angles C4'-P-C4' energy: -71.706 flat angles P-C4'-P energy: -48.090 tors. eta vs tors. theta energy: -86.846 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1032.756530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.756530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.273114 (E_RNA) where: Base-Base interactions energy: -715.882 where: short stacking energy: -305.049 Base-Backbone interact. energy: -1.637 local terms energy: -316.754516 where: bonds (distance) C4'-P energy: -55.813 bonds (distance) P-C4' energy: -55.882 flat angles C4'-P-C4' energy: -63.596 flat angles P-C4'-P energy: -47.402 tors. eta vs tors. theta energy: -94.062 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -900.938378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.938378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.762291 (E_RNA) where: Base-Base interactions energy: -602.008 where: short stacking energy: -246.915 Base-Backbone interact. energy: -1.508 local terms energy: -300.246200 where: bonds (distance) C4'-P energy: -52.659 bonds (distance) P-C4' energy: -64.682 flat angles C4'-P-C4' energy: -73.746 flat angles P-C4'-P energy: -45.693 tors. eta vs tors. theta energy: -63.467 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -870.640180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.640180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.918654 (E_RNA) where: Base-Base interactions energy: -561.016 where: short stacking energy: -258.615 Base-Backbone interact. energy: 0.686 local terms energy: -311.589418 where: bonds (distance) C4'-P energy: -56.877 bonds (distance) P-C4' energy: -69.485 flat angles C4'-P-C4' energy: -67.905 flat angles P-C4'-P energy: -44.161 tors. eta vs tors. theta energy: -73.162 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -847.892865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.892865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.212232 (E_RNA) where: Base-Base interactions energy: -543.594 where: short stacking energy: -229.817 Base-Backbone interact. energy: 0.403 local terms energy: -305.020503 where: bonds (distance) C4'-P energy: -63.355 bonds (distance) P-C4' energy: -62.496 flat angles C4'-P-C4' energy: -69.723 flat angles P-C4'-P energy: -47.749 tors. eta vs tors. theta energy: -61.698 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -753.963059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.963059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.308159 (E_RNA) where: Base-Base interactions energy: -485.955 where: short stacking energy: -200.813 Base-Backbone interact. energy: -1.432 local terms energy: -271.921254 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -58.042 flat angles C4'-P-C4' energy: -64.117 flat angles P-C4'-P energy: -47.308 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 5.345 (S_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: 139 Temperature: 1.350000 Total energy: -659.660182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.660182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.785460 (E_RNA) where: Base-Base interactions energy: -442.883 where: short stacking energy: -185.816 Base-Backbone interact. energy: -1.119 local terms energy: -230.783458 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -62.601 flat angles C4'-P-C4' energy: -56.914 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 15.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1255.991427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.991427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.808529 (E_RNA) where: Base-Base interactions energy: -876.902 where: short stacking energy: -350.074 Base-Backbone interact. energy: -1.824 local terms energy: -378.082517 where: bonds (distance) C4'-P energy: -61.405 bonds (distance) P-C4' energy: -76.120 flat angles C4'-P-C4' energy: -71.981 flat angles P-C4'-P energy: -57.100 tors. eta vs tors. theta energy: -111.477 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1152.001378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.001378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.272850 (E_RNA) where: Base-Base interactions energy: -784.166 where: short stacking energy: -336.377 Base-Backbone interact. energy: -1.581 local terms energy: -368.525441 where: bonds (distance) C4'-P energy: -67.520 bonds (distance) P-C4' energy: -64.284 flat angles C4'-P-C4' energy: -76.948 flat angles P-C4'-P energy: -54.919 tors. eta vs tors. theta energy: -104.855 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1096.517848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.517848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.188624 (E_RNA) where: Base-Base interactions energy: -758.484 where: short stacking energy: -301.515 Base-Backbone interact. energy: -0.847 local terms energy: -338.857846 where: bonds (distance) C4'-P energy: -70.849 bonds (distance) P-C4' energy: -66.348 flat angles C4'-P-C4' energy: -76.682 flat angles P-C4'-P energy: -42.357 tors. eta vs tors. theta energy: -82.622 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1097.606548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.606548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.845531 (E_RNA) where: Base-Base interactions energy: -758.703 where: short stacking energy: -314.191 Base-Backbone interact. energy: -0.722 local terms energy: -339.420948 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -63.492 flat angles C4'-P-C4' energy: -73.333 flat angles P-C4'-P energy: -55.475 tors. eta vs tors. theta energy: -92.820 Dist. restrs. and SS energy: 1.239 (S_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: 140 Temperature: 1.100000 Total energy: -1030.796073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.796073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.566817 (E_RNA) where: Base-Base interactions energy: -694.672 where: short stacking energy: -311.956 Base-Backbone interact. energy: -4.110 local terms energy: -337.784570 where: bonds (distance) C4'-P energy: -64.121 bonds (distance) P-C4' energy: -68.032 flat angles C4'-P-C4' energy: -73.318 flat angles P-C4'-P energy: -39.920 tors. eta vs tors. theta energy: -92.393 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -953.857629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.857629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.042272 (E_RNA) where: Base-Base interactions energy: -650.362 where: short stacking energy: -275.291 Base-Backbone interact. energy: 1.014 local terms energy: -306.694393 where: bonds (distance) C4'-P energy: -67.085 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -64.721 flat angles P-C4'-P energy: -43.751 tors. eta vs tors. theta energy: -79.369 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -910.476297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.476297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.788625 (E_RNA) where: Base-Base interactions energy: -597.143 where: short stacking energy: -259.082 Base-Backbone interact. energy: -0.119 local terms energy: -314.526258 where: bonds (distance) C4'-P energy: -57.766 bonds (distance) P-C4' energy: -65.877 flat angles C4'-P-C4' energy: -74.025 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -72.922 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -897.332451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.332451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.802755 (E_RNA) where: Base-Base interactions energy: -608.812 where: short stacking energy: -269.296 Base-Backbone interact. energy: -1.735 local terms energy: -289.255243 where: bonds (distance) C4'-P energy: -56.523 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -68.394 flat angles P-C4'-P energy: -43.276 tors. eta vs tors. theta energy: -71.181 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -700.801551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.801551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.913058 (E_RNA) where: Base-Base interactions energy: -463.954 where: short stacking energy: -190.300 Base-Backbone interact. energy: -2.905 local terms energy: -242.054255 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -60.126 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -53.417 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -763.441465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.441465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.426103 (E_RNA) where: Base-Base interactions energy: -504.694 where: short stacking energy: -228.541 Base-Backbone interact. energy: 0.737 local terms energy: -260.468934 where: bonds (distance) C4'-P energy: -56.161 bonds (distance) P-C4' energy: -54.609 flat angles C4'-P-C4' energy: -59.832 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -56.955 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1250.477383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.477383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.884412 (E_RNA) where: Base-Base interactions energy: -875.795 where: short stacking energy: -367.003 Base-Backbone interact. energy: -1.064 local terms energy: -374.024755 where: bonds (distance) C4'-P energy: -73.652 bonds (distance) P-C4' energy: -61.434 flat angles C4'-P-C4' energy: -84.017 flat angles P-C4'-P energy: -50.709 tors. eta vs tors. theta energy: -104.213 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1146.423117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.423117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.394199 (E_RNA) where: Base-Base interactions energy: -799.521 where: short stacking energy: -337.366 Base-Backbone interact. energy: -2.026 local terms energy: -347.847051 where: bonds (distance) C4'-P energy: -65.203 bonds (distance) P-C4' energy: -67.492 flat angles C4'-P-C4' energy: -69.542 flat angles P-C4'-P energy: -47.182 tors. eta vs tors. theta energy: -98.428 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1127.292767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.292767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.905792 (E_RNA) where: Base-Base interactions energy: -774.485 where: short stacking energy: -348.513 Base-Backbone interact. energy: 0.471 local terms energy: -354.891777 where: bonds (distance) C4'-P energy: -70.757 bonds (distance) P-C4' energy: -65.056 flat angles C4'-P-C4' energy: -68.951 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -110.260 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1102.541707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.541707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.644717 (E_RNA) where: Base-Base interactions energy: -768.247 where: short stacking energy: -314.999 Base-Backbone interact. energy: 0.362 local terms energy: -336.759783 where: bonds (distance) C4'-P energy: -66.531 bonds (distance) P-C4' energy: -63.544 flat angles C4'-P-C4' energy: -63.426 flat angles P-C4'-P energy: -48.091 tors. eta vs tors. theta energy: -95.168 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -973.551426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.551426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.024359 (E_RNA) where: Base-Base interactions energy: -685.059 where: short stacking energy: -245.210 Base-Backbone interact. energy: -1.727 local terms energy: -288.239068 where: bonds (distance) C4'-P energy: -56.376 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -65.090 flat angles P-C4'-P energy: -42.992 tors. eta vs tors. theta energy: -67.731 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -936.614512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.614512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.777687 (E_RNA) where: Base-Base interactions energy: -634.015 where: short stacking energy: -255.094 Base-Backbone interact. energy: -1.050 local terms energy: -304.713370 where: bonds (distance) C4'-P energy: -53.313 bonds (distance) P-C4' energy: -77.356 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -50.346 tors. eta vs tors. theta energy: -73.142 Dist. restrs. and SS energy: 3.163 (S_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: 141 Temperature: 1.200000 Total energy: -911.532030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.532030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.025207 (E_RNA) where: Base-Base interactions energy: -647.297 where: short stacking energy: -265.061 Base-Backbone interact. energy: 2.028 local terms energy: -267.755855 where: bonds (distance) C4'-P energy: -51.228 bonds (distance) P-C4' energy: -55.840 flat angles C4'-P-C4' energy: -58.913 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -66.994 Dist. restrs. and SS energy: 1.493 (S_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: 141 Temperature: 1.250000 Total energy: -836.309730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.309730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.600638 (E_RNA) where: Base-Base interactions energy: -567.404 where: short stacking energy: -237.486 Base-Backbone interact. energy: -1.106 local terms energy: -270.091088 where: bonds (distance) C4'-P energy: -55.679 bonds (distance) P-C4' energy: -58.512 flat angles C4'-P-C4' energy: -62.389 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -56.131 Dist. restrs. and SS energy: 2.291 (S_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: 141 Temperature: 1.300000 Total energy: -705.101805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.101805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.044187 (E_RNA) where: Base-Base interactions energy: -461.124 where: short stacking energy: -184.403 Base-Backbone interact. energy: -0.410 local terms energy: -247.510640 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -56.081 flat angles C4'-P-C4' energy: -66.183 flat angles P-C4'-P energy: -40.044 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -741.506335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.506335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.528197 (E_RNA) where: Base-Base interactions energy: -499.711 where: short stacking energy: -209.848 Base-Backbone interact. energy: -0.790 local terms energy: -246.026707 where: bonds (distance) C4'-P energy: -50.230 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -61.501 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1258.541287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.541287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.421453 (E_RNA) where: Base-Base interactions energy: -891.014 where: short stacking energy: -357.507 Base-Backbone interact. energy: -0.838 local terms energy: -368.569803 where: bonds (distance) C4'-P energy: -62.415 bonds (distance) P-C4' energy: -69.293 flat angles C4'-P-C4' energy: -74.739 flat angles P-C4'-P energy: -50.983 tors. eta vs tors. theta energy: -111.140 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1158.743212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.743212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.971823 (E_RNA) where: Base-Base interactions energy: -815.833 where: short stacking energy: -343.253 Base-Backbone interact. energy: -0.317 local terms energy: -346.821968 where: bonds (distance) C4'-P energy: -66.980 bonds (distance) P-C4' energy: -62.600 flat angles C4'-P-C4' energy: -74.891 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -101.968 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1118.663684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.663684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.728476 (E_RNA) where: Base-Base interactions energy: -775.482 where: short stacking energy: -326.393 Base-Backbone interact. energy: -1.052 local terms energy: -348.194040 where: bonds (distance) C4'-P energy: -70.127 bonds (distance) P-C4' energy: -58.265 flat angles C4'-P-C4' energy: -75.086 flat angles P-C4'-P energy: -48.854 tors. eta vs tors. theta energy: -95.861 Dist. restrs. and SS energy: 6.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1073.988085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.988085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.364976 (E_RNA) where: Base-Base interactions energy: -735.879 where: short stacking energy: -314.446 Base-Backbone interact. energy: -0.946 local terms energy: -338.539953 where: bonds (distance) C4'-P energy: -61.949 bonds (distance) P-C4' energy: -68.006 flat angles C4'-P-C4' energy: -65.240 flat angles P-C4'-P energy: -48.690 tors. eta vs tors. theta energy: -94.655 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -972.153436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.153436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.444205 (E_RNA) where: Base-Base interactions energy: -679.882 where: short stacking energy: -274.978 Base-Backbone interact. energy: -0.429 local terms energy: -294.133548 where: bonds (distance) C4'-P energy: -56.550 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -53.722 flat angles P-C4'-P energy: -53.593 tors. eta vs tors. theta energy: -79.325 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -941.376725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.376725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.694399 (E_RNA) where: Base-Base interactions energy: -647.384 where: short stacking energy: -259.748 Base-Backbone interact. energy: 1.815 local terms energy: -299.124891 where: bonds (distance) C4'-P energy: -67.982 bonds (distance) P-C4' energy: -70.492 flat angles C4'-P-C4' energy: -55.599 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -68.911 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -857.916165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.916165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.145459 (E_RNA) where: Base-Base interactions energy: -575.861 where: short stacking energy: -258.479 Base-Backbone interact. energy: 1.808 local terms energy: -286.092522 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -73.411 flat angles C4'-P-C4' energy: -64.413 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -60.603 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -831.521091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.521091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.225211 (E_RNA) where: Base-Base interactions energy: -566.937 where: short stacking energy: -257.436 Base-Backbone interact. energy: 1.001 local terms energy: -267.289024 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -63.160 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -78.202 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -773.644334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.644334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.990792 (E_RNA) where: Base-Base interactions energy: -518.835 where: short stacking energy: -218.737 Base-Backbone interact. energy: -1.391 local terms energy: -254.764993 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -65.086 flat angles C4'-P-C4' energy: -63.774 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 1.346 (S_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: 142 Temperature: 1.350000 Total energy: -690.962798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.962798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.839580 (E_RNA) where: Base-Base interactions energy: -468.884 where: short stacking energy: -193.270 Base-Backbone interact. energy: 3.909 local terms energy: -240.865440 where: bonds (distance) C4'-P energy: -52.989 bonds (distance) P-C4' energy: -65.537 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 14.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1244.735444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.735444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.097625 (E_RNA) where: Base-Base interactions energy: -868.113 where: short stacking energy: -358.288 Base-Backbone interact. energy: -0.448 local terms energy: -376.536333 where: bonds (distance) C4'-P energy: -63.311 bonds (distance) P-C4' energy: -64.576 flat angles C4'-P-C4' energy: -84.341 flat angles P-C4'-P energy: -57.551 tors. eta vs tors. theta energy: -106.756 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1172.531213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.531213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.380596 (E_RNA) where: Base-Base interactions energy: -829.430 where: short stacking energy: -341.784 Base-Backbone interact. energy: -1.736 local terms energy: -342.214887 where: bonds (distance) C4'-P energy: -63.990 bonds (distance) P-C4' energy: -67.448 flat angles C4'-P-C4' energy: -75.161 flat angles P-C4'-P energy: -49.355 tors. eta vs tors. theta energy: -86.260 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1165.264070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.264070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.068388 (E_RNA) where: Base-Base interactions energy: -789.795 where: short stacking energy: -335.279 Base-Backbone interact. energy: -1.667 local terms energy: -375.606962 where: bonds (distance) C4'-P energy: -76.384 bonds (distance) P-C4' energy: -70.244 flat angles C4'-P-C4' energy: -72.773 flat angles P-C4'-P energy: -57.348 tors. eta vs tors. theta energy: -98.857 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1078.184457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.184457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.420527 (E_RNA) where: Base-Base interactions energy: -733.478 where: short stacking energy: -320.267 Base-Backbone interact. energy: -1.184 local terms energy: -343.758798 where: bonds (distance) C4'-P energy: -59.546 bonds (distance) P-C4' energy: -67.900 flat angles C4'-P-C4' energy: -78.388 flat angles P-C4'-P energy: -43.658 tors. eta vs tors. theta energy: -94.266 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -979.639680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.639680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.844564 (E_RNA) where: Base-Base interactions energy: -668.358 where: short stacking energy: -280.244 Base-Backbone interact. energy: 1.122 local terms energy: -313.608597 where: bonds (distance) C4'-P energy: -62.915 bonds (distance) P-C4' energy: -62.118 flat angles C4'-P-C4' energy: -75.171 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -74.761 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -962.728535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.728535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.598924 (E_RNA) where: Base-Base interactions energy: -635.894 where: short stacking energy: -276.538 Base-Backbone interact. energy: -2.065 local terms energy: -325.639902 where: bonds (distance) C4'-P energy: -60.115 bonds (distance) P-C4' energy: -69.970 flat angles C4'-P-C4' energy: -68.200 flat angles P-C4'-P energy: -47.884 tors. eta vs tors. theta energy: -79.471 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. 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: -860.954776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.954776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.118552 (E_RNA) where: Base-Base interactions energy: -557.533 where: short stacking energy: -249.302 Base-Backbone interact. energy: -1.172 local terms energy: -303.413425 where: bonds (distance) C4'-P energy: -60.672 bonds (distance) P-C4' energy: -60.843 flat angles C4'-P-C4' energy: -69.724 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -68.478 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -848.733104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.733104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.695437 (E_RNA) where: Base-Base interactions energy: -560.713 where: short stacking energy: -236.265 Base-Backbone interact. energy: 1.011 local terms energy: -289.992962 where: bonds (distance) C4'-P energy: -60.414 bonds (distance) P-C4' energy: -67.469 flat angles C4'-P-C4' energy: -62.774 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -58.504 Dist. restrs. and SS energy: 0.962 (S_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: 143 Temperature: 1.300000 Total energy: -807.620294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.620294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.685417 (E_RNA) where: Base-Base interactions energy: -542.364 where: short stacking energy: -226.969 Base-Backbone interact. energy: -2.323 local terms energy: -270.998697 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -65.099 flat angles C4'-P-C4' energy: -57.291 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -59.076 Dist. restrs. and SS energy: 8.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -734.667182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.667182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.108852 (E_RNA) where: Base-Base interactions energy: -508.197 where: short stacking energy: -216.610 Base-Backbone interact. energy: -1.745 local terms energy: -234.166479 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -67.040 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 9.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1249.521763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.521763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.625789 (E_RNA) where: Base-Base interactions energy: -876.334 where: short stacking energy: -359.421 Base-Backbone interact. energy: 0.136 local terms energy: -374.427351 where: bonds (distance) C4'-P energy: -70.668 bonds (distance) P-C4' energy: -69.001 flat angles C4'-P-C4' energy: -74.508 flat angles P-C4'-P energy: -55.614 tors. eta vs tors. theta energy: -104.636 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1163.301885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.301885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.661689 (E_RNA) where: Base-Base interactions energy: -827.546 where: short stacking energy: -344.107 Base-Backbone interact. energy: -0.276 local terms energy: -336.839709 where: bonds (distance) C4'-P energy: -69.095 bonds (distance) P-C4' energy: -62.681 flat angles C4'-P-C4' energy: -71.228 flat angles P-C4'-P energy: -45.137 tors. eta vs tors. theta energy: -88.698 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1112.922740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.922740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.032103 (E_RNA) where: Base-Base interactions energy: -758.216 where: short stacking energy: -320.383 Base-Backbone interact. energy: -0.751 local terms energy: -358.065400 where: bonds (distance) C4'-P energy: -68.163 bonds (distance) P-C4' energy: -60.309 flat angles C4'-P-C4' energy: -77.696 flat angles P-C4'-P energy: -51.068 tors. eta vs tors. theta energy: -100.830 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1087.692695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.692695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.233805 (E_RNA) where: Base-Base interactions energy: -752.749 where: short stacking energy: -329.081 Base-Backbone interact. energy: -1.169 local terms energy: -337.315173 where: bonds (distance) C4'-P energy: -59.822 bonds (distance) P-C4' energy: -69.841 flat angles C4'-P-C4' energy: -68.906 flat angles P-C4'-P energy: -53.537 tors. eta vs tors. theta energy: -85.209 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -996.486651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.486651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.931065 (E_RNA) where: Base-Base interactions energy: -663.969 where: short stacking energy: -278.214 Base-Backbone interact. energy: -1.110 local terms energy: -334.851831 where: bonds (distance) C4'-P energy: -65.236 bonds (distance) P-C4' energy: -61.962 flat angles C4'-P-C4' energy: -72.627 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -91.128 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -952.852510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.852510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.984375 (E_RNA) where: Base-Base interactions energy: -648.195 where: short stacking energy: -274.508 Base-Backbone interact. energy: 3.792 local terms energy: -310.580894 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -65.376 flat angles C4'-P-C4' energy: -59.831 flat angles P-C4'-P energy: -51.589 tors. eta vs tors. theta energy: -80.244 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -910.265019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.265019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.956931 (E_RNA) where: Base-Base interactions energy: -606.710 where: short stacking energy: -249.332 Base-Backbone interact. energy: -1.610 local terms energy: -302.636670 where: bonds (distance) C4'-P energy: -56.631 bonds (distance) P-C4' energy: -60.126 flat angles C4'-P-C4' energy: -57.003 flat angles P-C4'-P energy: -48.092 tors. eta vs tors. theta energy: -80.785 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -827.569712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.569712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.558373 (E_RNA) where: Base-Base interactions energy: -559.354 where: short stacking energy: -235.524 Base-Backbone interact. energy: -0.864 local terms energy: -270.341009 where: bonds (distance) C4'-P energy: -63.510 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -59.544 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -61.037 Dist. restrs. and SS energy: 2.989 (S_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: 144 Temperature: 1.300000 Total energy: -785.581075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.581075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.611926 (E_RNA) where: Base-Base interactions energy: -544.958 where: short stacking energy: -237.652 Base-Backbone interact. energy: 3.834 local terms energy: -246.488077 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -67.010 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 2.031 (S_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: 144 Temperature: 1.350000 Total energy: -661.896057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.896057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.792464 (E_RNA) where: Base-Base interactions energy: -428.854 where: short stacking energy: -168.621 Base-Backbone interact. energy: -1.751 local terms energy: -237.188049 where: bonds (distance) C4'-P energy: -58.669 bonds (distance) P-C4' energy: -60.325 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1243.216672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.216672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.979533 (E_RNA) where: Base-Base interactions energy: -866.771 where: short stacking energy: -359.295 Base-Backbone interact. energy: -2.087 local terms energy: -376.122201 where: bonds (distance) C4'-P energy: -65.850 bonds (distance) P-C4' energy: -66.834 flat angles C4'-P-C4' energy: -82.878 flat angles P-C4'-P energy: -57.840 tors. eta vs tors. theta energy: -102.720 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1149.477402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.477402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.270133 (E_RNA) where: Base-Base interactions energy: -805.222 where: short stacking energy: -330.178 Base-Backbone interact. energy: -0.907 local terms energy: -344.140850 where: bonds (distance) C4'-P energy: -71.010 bonds (distance) P-C4' energy: -63.154 flat angles C4'-P-C4' energy: -72.425 flat angles P-C4'-P energy: -48.874 tors. eta vs tors. theta energy: -88.678 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1125.957602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.957602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.826419 (E_RNA) where: Base-Base interactions energy: -783.907 where: short stacking energy: -318.199 Base-Backbone interact. energy: -1.044 local terms energy: -341.876201 where: bonds (distance) C4'-P energy: -62.003 bonds (distance) P-C4' energy: -67.431 flat angles C4'-P-C4' energy: -65.891 flat angles P-C4'-P energy: -60.243 tors. eta vs tors. theta energy: -86.307 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1050.342977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.342977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.761709 (E_RNA) where: Base-Base interactions energy: -725.041 where: short stacking energy: -307.516 Base-Backbone interact. energy: -2.106 local terms energy: -324.615069 where: bonds (distance) C4'-P energy: -57.483 bonds (distance) P-C4' energy: -64.354 flat angles C4'-P-C4' energy: -67.570 flat angles P-C4'-P energy: -47.572 tors. eta vs tors. theta energy: -87.637 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -999.331378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.331378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.301539 (E_RNA) where: Base-Base interactions energy: -672.526 where: short stacking energy: -282.209 Base-Backbone interact. energy: 1.958 local terms energy: -329.734389 where: bonds (distance) C4'-P energy: -68.253 bonds (distance) P-C4' energy: -65.649 flat angles C4'-P-C4' energy: -67.974 flat angles P-C4'-P energy: -47.179 tors. eta vs tors. theta energy: -80.680 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -959.743291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.743291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.897255 (E_RNA) where: Base-Base interactions energy: -659.455 where: short stacking energy: -284.674 Base-Backbone interact. energy: 0.893 local terms energy: -307.334878 where: bonds (distance) C4'-P energy: -60.968 bonds (distance) P-C4' energy: -55.533 flat angles C4'-P-C4' energy: -66.162 flat angles P-C4'-P energy: -45.069 tors. eta vs tors. theta energy: -79.603 Dist. restrs. and SS energy: 6.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -861.655509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.655509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.293745 (E_RNA) where: Base-Base interactions energy: -577.894 where: short stacking energy: -261.408 Base-Backbone interact. energy: -0.389 local terms energy: -285.010484 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -60.550 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -47.716 tors. eta vs tors. theta energy: -67.893 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -841.672049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.672049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.885811 (E_RNA) where: Base-Base interactions energy: -565.258 where: short stacking energy: -245.449 Base-Backbone interact. energy: 1.196 local terms energy: -279.824062 where: bonds (distance) C4'-P energy: -62.338 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -68.647 flat angles P-C4'-P energy: -43.569 tors. eta vs tors. theta energy: -58.367 Dist. restrs. and SS energy: 2.214 (S_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: -813.616279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.616279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.113928 (E_RNA) where: Base-Base interactions energy: -557.985 where: short stacking energy: -243.888 Base-Backbone interact. energy: -0.791 local terms energy: -256.338321 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -55.148 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -62.305 Dist. restrs. and SS energy: 1.498 (S_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: 145 Temperature: 1.350000 Total energy: -685.920768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.920768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.410614 (E_RNA) where: Base-Base interactions energy: -463.250 where: short stacking energy: -175.416 Base-Backbone interact. energy: 0.686 local terms energy: -228.847449 where: bonds (distance) C4'-P energy: -57.123 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1242.072767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.072767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.441794 (E_RNA) where: Base-Base interactions energy: -854.371 where: short stacking energy: -368.958 Base-Backbone interact. energy: -1.579 local terms energy: -386.491325 where: bonds (distance) C4'-P energy: -69.774 bonds (distance) P-C4' energy: -70.448 flat angles C4'-P-C4' energy: -74.455 flat angles P-C4'-P energy: -57.054 tors. eta vs tors. theta energy: -114.761 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1161.445590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.445590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.173661 (E_RNA) where: Base-Base interactions energy: -805.311 where: short stacking energy: -322.608 Base-Backbone interact. energy: -1.378 local terms energy: -356.484176 where: bonds (distance) C4'-P energy: -62.391 bonds (distance) P-C4' energy: -66.567 flat angles C4'-P-C4' energy: -74.772 flat angles P-C4'-P energy: -53.029 tors. eta vs tors. theta energy: -99.725 Dist. restrs. and SS energy: 1.728 (S_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: 146 Temperature: 1.000000 Total energy: -1160.758594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.758594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.517315 (E_RNA) where: Base-Base interactions energy: -810.288 where: short stacking energy: -334.932 Base-Backbone interact. energy: -1.675 local terms energy: -350.554980 where: bonds (distance) C4'-P energy: -68.879 bonds (distance) P-C4' energy: -60.023 flat angles C4'-P-C4' energy: -82.512 flat angles P-C4'-P energy: -45.838 tors. eta vs tors. theta energy: -93.303 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1050.792714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.792714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.244281 (E_RNA) where: Base-Base interactions energy: -727.933 where: short stacking energy: -315.984 Base-Backbone interact. energy: -2.724 local terms energy: -321.587156 where: bonds (distance) C4'-P energy: -54.903 bonds (distance) P-C4' energy: -63.389 flat angles C4'-P-C4' energy: -68.397 flat angles P-C4'-P energy: -41.665 tors. eta vs tors. theta energy: -93.233 Dist. restrs. and SS energy: 1.452 (S_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: 146 Temperature: 1.100000 Total energy: -993.339214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.339214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.696003 (E_RNA) where: Base-Base interactions energy: -688.449 where: short stacking energy: -282.701 Base-Backbone interact. energy: -0.777 local terms energy: -314.470140 where: bonds (distance) C4'-P energy: -59.642 bonds (distance) P-C4' energy: -66.830 flat angles C4'-P-C4' energy: -69.062 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -82.491 Dist. restrs. and SS energy: 10.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -955.086663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.086663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.498088 (E_RNA) where: Base-Base interactions energy: -639.901 where: short stacking energy: -272.995 Base-Backbone interact. energy: -1.956 local terms energy: -313.641039 where: bonds (distance) C4'-P energy: -62.605 bonds (distance) P-C4' energy: -63.423 flat angles C4'-P-C4' energy: -66.357 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -79.839 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -884.106339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.106339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.148531 (E_RNA) where: Base-Base interactions energy: -587.381 where: short stacking energy: -240.601 Base-Backbone interact. energy: 1.402 local terms energy: -301.169301 where: bonds (distance) C4'-P energy: -56.011 bonds (distance) P-C4' energy: -64.926 flat angles C4'-P-C4' energy: -65.044 flat angles P-C4'-P energy: -53.964 tors. eta vs tors. theta energy: -61.226 Dist. restrs. and SS energy: 3.042 (S_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: 146 Temperature: 1.250000 Total energy: -827.728885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.728885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.877128 (E_RNA) where: Base-Base interactions energy: -568.505 where: short stacking energy: -254.095 Base-Backbone interact. energy: -1.256 local terms energy: -263.116576 where: bonds (distance) C4'-P energy: -50.932 bonds (distance) P-C4' energy: -58.451 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -73.350 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -779.386086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.386086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.855681 (E_RNA) where: Base-Base interactions energy: -537.476 where: short stacking energy: -209.496 Base-Backbone interact. energy: 0.294 local terms energy: -248.673884 where: bonds (distance) C4'-P energy: -60.565 bonds (distance) P-C4' energy: -54.665 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -52.951 Dist. restrs. and SS energy: 6.470 (S_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: 146 Temperature: 1.350000 Total energy: -697.629724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.629724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.456591 (E_RNA) where: Base-Base interactions energy: -465.562 where: short stacking energy: -196.195 Base-Backbone interact. energy: -1.841 local terms energy: -234.052982 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -57.342 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1240.059353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.059353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.660976 (E_RNA) where: Base-Base interactions energy: -862.340 where: short stacking energy: -364.035 Base-Backbone interact. energy: -1.875 local terms energy: -376.446430 where: bonds (distance) C4'-P energy: -74.596 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -84.627 flat angles P-C4'-P energy: -55.121 tors. eta vs tors. theta energy: -114.323 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1173.329633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.329633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.928180 (E_RNA) where: Base-Base interactions energy: -816.170 where: short stacking energy: -343.313 Base-Backbone interact. energy: -1.608 local terms energy: -356.150298 where: bonds (distance) C4'-P energy: -69.975 bonds (distance) P-C4' energy: -70.890 flat angles C4'-P-C4' energy: -75.301 flat angles P-C4'-P energy: -50.929 tors. eta vs tors. theta energy: -89.055 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1122.250342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.250342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.593842 (E_RNA) where: Base-Base interactions energy: -754.606 where: short stacking energy: -331.796 Base-Backbone interact. energy: -1.398 local terms energy: -367.589617 where: bonds (distance) C4'-P energy: -68.714 bonds (distance) P-C4' energy: -68.754 flat angles C4'-P-C4' energy: -74.982 flat angles P-C4'-P energy: -54.458 tors. eta vs tors. theta energy: -100.682 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1058.199279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.199279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.435787 (E_RNA) where: Base-Base interactions energy: -747.171 where: short stacking energy: -315.569 Base-Backbone interact. energy: -1.282 local terms energy: -310.982431 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -63.380 flat angles C4'-P-C4' energy: -67.629 flat angles P-C4'-P energy: -48.036 tors. eta vs tors. theta energy: -84.285 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1013.360280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.360280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.855009 (E_RNA) where: Base-Base interactions energy: -694.413 where: short stacking energy: -318.886 Base-Backbone interact. energy: -0.757 local terms energy: -322.685110 where: bonds (distance) C4'-P energy: -67.115 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -72.903 flat angles P-C4'-P energy: -40.026 tors. eta vs tors. theta energy: -88.725 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -913.599307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.599307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.823426 (E_RNA) where: Base-Base interactions energy: -623.962 where: short stacking energy: -254.829 Base-Backbone interact. energy: -1.953 local terms energy: -288.908858 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -61.688 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -43.400 tors. eta vs tors. theta energy: -77.193 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -918.413408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.413408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.982637 (E_RNA) where: Base-Base interactions energy: -616.556 where: short stacking energy: -261.530 Base-Backbone interact. energy: 1.153 local terms energy: -303.579748 where: bonds (distance) C4'-P energy: -60.211 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -64.147 flat angles P-C4'-P energy: -56.428 tors. eta vs tors. theta energy: -71.404 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -797.377000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.377000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.985497 (E_RNA) where: Base-Base interactions energy: -546.276 where: short stacking energy: -224.641 Base-Backbone interact. energy: 4.158 local terms energy: -255.867023 where: bonds (distance) C4'-P energy: -58.285 bonds (distance) P-C4' energy: -69.360 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -780.390742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.390742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.069969 (E_RNA) where: Base-Base interactions energy: -535.517 where: short stacking energy: -222.113 Base-Backbone interact. energy: 2.838 local terms energy: -251.390761 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -55.060 flat angles C4'-P-C4' energy: -63.943 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 3.679 (S_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: 147 Temperature: 1.350000 Total energy: -663.652755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.652755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.278385 (E_RNA) where: Base-Base interactions energy: -458.030 where: short stacking energy: -195.540 Base-Backbone interact. energy: -1.457 local terms energy: -214.792023 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 10.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1233.773492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.773492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.811436 (E_RNA) where: Base-Base interactions energy: -863.034 where: short stacking energy: -364.950 Base-Backbone interact. energy: 5.243 local terms energy: -377.020711 where: bonds (distance) C4'-P energy: -71.206 bonds (distance) P-C4' energy: -65.263 flat angles C4'-P-C4' energy: -84.661 flat angles P-C4'-P energy: -43.631 tors. eta vs tors. theta energy: -112.259 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1165.465168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.465168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.857659 (E_RNA) where: Base-Base interactions energy: -814.279 where: short stacking energy: -339.585 Base-Backbone interact. energy: -1.876 local terms energy: -351.702321 where: bonds (distance) C4'-P energy: -66.143 bonds (distance) P-C4' energy: -64.216 flat angles C4'-P-C4' energy: -77.501 flat angles P-C4'-P energy: -51.181 tors. eta vs tors. theta energy: -92.661 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1117.798733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.798733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.773039 (E_RNA) where: Base-Base interactions energy: -782.268 where: short stacking energy: -318.759 Base-Backbone interact. energy: -0.913 local terms energy: -335.591581 where: bonds (distance) C4'-P energy: -67.868 bonds (distance) P-C4' energy: -69.383 flat angles C4'-P-C4' energy: -73.813 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -92.047 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1057.075157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.075157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.274282 (E_RNA) where: Base-Base interactions energy: -739.405 where: short stacking energy: -315.573 Base-Backbone interact. energy: -0.065 local terms energy: -318.803815 where: bonds (distance) C4'-P energy: -73.252 bonds (distance) P-C4' energy: -59.185 flat angles C4'-P-C4' energy: -56.720 flat angles P-C4'-P energy: -47.077 tors. eta vs tors. theta energy: -82.570 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1008.192494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.192494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.217857 (E_RNA) where: Base-Base interactions energy: -693.252 where: short stacking energy: -272.587 Base-Backbone interact. energy: -0.207 local terms energy: -315.758779 where: bonds (distance) C4'-P energy: -52.258 bonds (distance) P-C4' energy: -66.302 flat angles C4'-P-C4' energy: -67.378 flat angles P-C4'-P energy: -49.642 tors. eta vs tors. theta energy: -80.179 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -970.208603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.208603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.320175 (E_RNA) where: Base-Base interactions energy: -651.222 where: short stacking energy: -266.748 Base-Backbone interact. energy: -1.418 local terms energy: -321.679994 where: bonds (distance) C4'-P energy: -62.252 bonds (distance) P-C4' energy: -69.576 flat angles C4'-P-C4' energy: -69.173 flat angles P-C4'-P energy: -47.767 tors. eta vs tors. theta energy: -72.912 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -891.097280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.097280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.101882 (E_RNA) where: Base-Base interactions energy: -611.882 where: short stacking energy: -274.059 Base-Backbone interact. energy: -0.822 local terms energy: -279.398671 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -51.819 flat angles C4'-P-C4' energy: -59.693 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -81.846 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -788.324537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.324537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.037273 (E_RNA) where: Base-Base interactions energy: -523.610 where: short stacking energy: -217.178 Base-Backbone interact. energy: -1.038 local terms energy: -264.389238 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -66.246 flat angles C4'-P-C4' energy: -62.487 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -59.477 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -788.254820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.254820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.893964 (E_RNA) where: Base-Base interactions energy: -536.891 where: short stacking energy: -209.945 Base-Backbone interact. energy: 0.699 local terms energy: -257.701958 where: bonds (distance) C4'-P energy: -56.167 bonds (distance) P-C4' energy: -53.240 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 5.639 (S_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: 148 Temperature: 1.350000 Total energy: -683.270895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.270895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.956958 (E_RNA) where: Base-Base interactions energy: -446.846 where: short stacking energy: -193.770 Base-Backbone interact. energy: 0.787 local terms energy: -246.897320 where: bonds (distance) C4'-P energy: -61.184 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -52.175 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 9.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1247.481718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.481718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.009748 (E_RNA) where: Base-Base interactions energy: -872.062 where: short stacking energy: -350.591 Base-Backbone interact. energy: -2.393 local terms energy: -373.554852 where: bonds (distance) C4'-P energy: -66.808 bonds (distance) P-C4' energy: -74.021 flat angles C4'-P-C4' energy: -79.581 flat angles P-C4'-P energy: -53.245 tors. eta vs tors. theta energy: -99.901 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1165.743531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.743531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.427683 (E_RNA) where: Base-Base interactions energy: -817.202 where: short stacking energy: -357.750 Base-Backbone interact. energy: -0.771 local terms energy: -351.454948 where: bonds (distance) C4'-P energy: -58.805 bonds (distance) P-C4' energy: -65.192 flat angles C4'-P-C4' energy: -74.844 flat angles P-C4'-P energy: -58.262 tors. eta vs tors. theta energy: -94.352 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1157.708929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.708929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.287466 (E_RNA) where: Base-Base interactions energy: -810.400 where: short stacking energy: -319.097 Base-Backbone interact. energy: -1.810 local terms energy: -348.077423 where: bonds (distance) C4'-P energy: -62.944 bonds (distance) P-C4' energy: -62.359 flat angles C4'-P-C4' energy: -74.652 flat angles P-C4'-P energy: -51.789 tors. eta vs tors. theta energy: -96.333 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1068.641070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.641070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.388858 (E_RNA) where: Base-Base interactions energy: -746.382 where: short stacking energy: -319.163 Base-Backbone interact. energy: -1.797 local terms energy: -321.209549 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -68.422 flat angles C4'-P-C4' energy: -66.435 flat angles P-C4'-P energy: -45.559 tors. eta vs tors. theta energy: -95.606 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -975.362898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.362898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.164690 (E_RNA) where: Base-Base interactions energy: -670.162 where: short stacking energy: -269.986 Base-Backbone interact. energy: -0.625 local terms energy: -306.378369 where: bonds (distance) C4'-P energy: -59.135 bonds (distance) P-C4' energy: -63.238 flat angles C4'-P-C4' energy: -69.068 flat angles P-C4'-P energy: -43.658 tors. eta vs tors. theta energy: -71.279 Dist. restrs. and SS energy: 1.802 (S_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: 149 Temperature: 1.150000 Total energy: -915.953488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.953488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.807752 (E_RNA) where: Base-Base interactions energy: -624.450 where: short stacking energy: -289.975 Base-Backbone interact. energy: -0.556 local terms energy: -291.801139 where: bonds (distance) C4'-P energy: -55.713 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -56.078 flat angles P-C4'-P energy: -44.382 tors. eta vs tors. theta energy: -80.069 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -881.550750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.550750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.906916 (E_RNA) where: Base-Base interactions energy: -590.244 where: short stacking energy: -260.885 Base-Backbone interact. energy: 0.080 local terms energy: -293.742809 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -67.805 flat angles C4'-P-C4' energy: -63.752 flat angles P-C4'-P energy: -49.406 tors. eta vs tors. theta energy: -70.248 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -838.740126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.740126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.595978 (E_RNA) where: Base-Base interactions energy: -569.812 where: short stacking energy: -250.846 Base-Backbone interact. energy: -1.610 local terms energy: -268.173329 where: bonds (distance) C4'-P energy: -61.091 bonds (distance) P-C4' energy: -59.718 flat angles C4'-P-C4' energy: -47.609 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -56.339 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -751.248977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.248977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.805792 (E_RNA) where: Base-Base interactions energy: -484.912 where: short stacking energy: -215.363 Base-Backbone interact. energy: -1.456 local terms energy: -269.437807 where: bonds (distance) C4'-P energy: -51.464 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -65.754 flat angles P-C4'-P energy: -42.960 tors. eta vs tors. theta energy: -57.848 Dist. restrs. and SS energy: 4.557 (S_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: 149 Temperature: 1.350000 Total energy: -682.336924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.336924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.157383 (E_RNA) where: Base-Base interactions energy: -478.562 where: short stacking energy: -201.128 Base-Backbone interact. energy: 0.944 local terms energy: -212.538710 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 7.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1232.929454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.929454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.004630 (E_RNA) where: Base-Base interactions energy: -848.396 where: short stacking energy: -353.840 Base-Backbone interact. energy: -2.560 local terms energy: -383.048654 where: bonds (distance) C4'-P energy: -69.484 bonds (distance) P-C4' energy: -73.191 flat angles C4'-P-C4' energy: -81.728 flat angles P-C4'-P energy: -50.874 tors. eta vs tors. theta energy: -107.772 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1142.264272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.264272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.978520 (E_RNA) where: Base-Base interactions energy: -779.272 where: short stacking energy: -321.823 Base-Backbone interact. energy: -1.302 local terms energy: -364.404024 where: bonds (distance) C4'-P energy: -70.897 bonds (distance) P-C4' energy: -71.814 flat angles C4'-P-C4' energy: -74.746 flat angles P-C4'-P energy: -53.923 tors. eta vs tors. theta energy: -93.023 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1143.558169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.558169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.059581 (E_RNA) where: Base-Base interactions energy: -818.974 where: short stacking energy: -316.548 Base-Backbone interact. energy: -2.711 local terms energy: -323.373726 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -67.804 flat angles C4'-P-C4' energy: -68.937 flat angles P-C4'-P energy: -42.089 tors. eta vs tors. theta energy: -93.289 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1086.158644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.158644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.008172 (E_RNA) where: Base-Base interactions energy: -746.888 where: short stacking energy: -325.321 Base-Backbone interact. energy: -0.389 local terms energy: -343.731942 where: bonds (distance) C4'-P energy: -66.941 bonds (distance) P-C4' energy: -64.180 flat angles C4'-P-C4' energy: -68.489 flat angles P-C4'-P energy: -46.920 tors. eta vs tors. theta energy: -97.201 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -958.415316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.415316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.897132 (E_RNA) where: Base-Base interactions energy: -639.934 where: short stacking energy: -282.514 Base-Backbone interact. energy: -0.412 local terms energy: -318.551408 where: bonds (distance) C4'-P energy: -57.583 bonds (distance) P-C4' energy: -60.275 flat angles C4'-P-C4' energy: -73.961 flat angles P-C4'-P energy: -45.504 tors. eta vs tors. theta energy: -81.229 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -974.177356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.177356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.685274 (E_RNA) where: Base-Base interactions energy: -686.037 where: short stacking energy: -280.901 Base-Backbone interact. energy: 3.327 local terms energy: -294.975378 where: bonds (distance) C4'-P energy: -62.088 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -67.625 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -73.029 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. 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: -906.228674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.228674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.906376 (E_RNA) where: Base-Base interactions energy: -601.453 where: short stacking energy: -275.223 Base-Backbone interact. energy: -0.750 local terms energy: -304.703980 where: bonds (distance) C4'-P energy: -62.313 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -67.260 flat angles P-C4'-P energy: -45.741 tors. eta vs tors. theta energy: -78.918 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -820.583597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.583597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.006569 (E_RNA) where: Base-Base interactions energy: -532.138 where: short stacking energy: -231.139 Base-Backbone interact. energy: -0.684 local terms energy: -290.184588 where: bonds (distance) C4'-P energy: -64.268 bonds (distance) P-C4' energy: -64.371 flat angles C4'-P-C4' energy: -58.826 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -66.185 Dist. restrs. and SS energy: 2.423 (S_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: 150 Temperature: 1.300000 Total energy: -700.425760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.425760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.496191 (E_RNA) where: Base-Base interactions energy: -464.609 where: short stacking energy: -207.610 Base-Backbone interact. energy: -1.896 local terms energy: -239.991707 where: bonds (distance) C4'-P energy: -56.127 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -59.142 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -53.610 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -739.312427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.312427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.493790 (E_RNA) where: Base-Base interactions energy: -492.235 where: short stacking energy: -209.954 Base-Backbone interact. energy: 0.105 local terms energy: -248.364295 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -62.740 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1244.233635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.233635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.963237 (E_RNA) where: Base-Base interactions energy: -861.726 where: short stacking energy: -368.251 Base-Backbone interact. energy: -0.389 local terms energy: -382.848697 where: bonds (distance) C4'-P energy: -71.428 bonds (distance) P-C4' energy: -65.356 flat angles C4'-P-C4' energy: -80.526 flat angles P-C4'-P energy: -51.116 tors. eta vs tors. theta energy: -114.422 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1157.672664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.672664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.452292 (E_RNA) where: Base-Base interactions energy: -794.131 where: short stacking energy: -349.023 Base-Backbone interact. energy: -1.548 local terms energy: -365.773059 where: bonds (distance) C4'-P energy: -62.008 bonds (distance) P-C4' energy: -70.312 flat angles C4'-P-C4' energy: -80.597 flat angles P-C4'-P energy: -48.582 tors. eta vs tors. theta energy: -104.274 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1094.251677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.251677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.555523 (E_RNA) where: Base-Base interactions energy: -758.227 where: short stacking energy: -309.740 Base-Backbone interact. energy: 1.515 local terms energy: -340.844324 where: bonds (distance) C4'-P energy: -69.253 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -78.678 flat angles P-C4'-P energy: -54.662 tors. eta vs tors. theta energy: -86.810 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1080.776795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.776795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.013361 (E_RNA) where: Base-Base interactions energy: -753.718 where: short stacking energy: -307.655 Base-Backbone interact. energy: -1.224 local terms energy: -332.071385 where: bonds (distance) C4'-P energy: -54.519 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -72.452 flat angles P-C4'-P energy: -51.650 tors. eta vs tors. theta energy: -99.178 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -930.138025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.138025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.167629 (E_RNA) where: Base-Base interactions energy: -622.172 where: short stacking energy: -260.037 Base-Backbone interact. energy: 3.233 local terms energy: -312.228843 where: bonds (distance) C4'-P energy: -65.870 bonds (distance) P-C4' energy: -59.326 flat angles C4'-P-C4' energy: -73.435 flat angles P-C4'-P energy: -49.310 tors. eta vs tors. theta energy: -64.287 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -980.244573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.244573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.983324 (E_RNA) where: Base-Base interactions energy: -658.017 where: short stacking energy: -272.628 Base-Backbone interact. energy: 2.614 local terms energy: -328.579849 where: bonds (distance) C4'-P energy: -59.496 bonds (distance) P-C4' energy: -66.486 flat angles C4'-P-C4' energy: -67.916 flat angles P-C4'-P energy: -52.146 tors. eta vs tors. theta energy: -82.535 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -888.123124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.123124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.712453 (E_RNA) where: Base-Base interactions energy: -596.707 where: short stacking energy: -250.004 Base-Backbone interact. energy: -2.541 local terms energy: -292.464757 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -63.286 flat angles C4'-P-C4' energy: -69.044 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -72.456 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -793.557014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.557014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.038434 (E_RNA) where: Base-Base interactions energy: -535.605 where: short stacking energy: -214.724 Base-Backbone interact. energy: -0.741 local terms energy: -261.692761 where: bonds (distance) C4'-P energy: -53.181 bonds (distance) P-C4' energy: -65.122 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -53.147 Dist. restrs. and SS energy: 4.481 (S_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: 151 Temperature: 1.300000 Total energy: -706.699216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.699216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.053179 (E_RNA) where: Base-Base interactions energy: -467.815 where: short stacking energy: -196.035 Base-Backbone interact. energy: -1.002 local terms energy: -244.235875 where: bonds (distance) C4'-P energy: -60.611 bonds (distance) P-C4' energy: -57.566 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 6.354 (S_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: 151 Temperature: 1.350000 Total energy: -719.163243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.163243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.488896 (E_RNA) where: Base-Base interactions energy: -500.203 where: short stacking energy: -192.759 Base-Backbone interact. energy: 4.015 local terms energy: -227.300797 where: bonds (distance) C4'-P energy: -54.746 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -59.138 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1242.084073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.084073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.249319 (E_RNA) where: Base-Base interactions energy: -862.048 where: short stacking energy: -370.601 Base-Backbone interact. energy: 0.657 local terms energy: -380.858808 where: bonds (distance) C4'-P energy: -71.840 bonds (distance) P-C4' energy: -65.241 flat angles C4'-P-C4' energy: -76.120 flat angles P-C4'-P energy: -57.919 tors. eta vs tors. theta energy: -109.740 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1166.780516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.780516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.429694 (E_RNA) where: Base-Base interactions energy: -802.496 where: short stacking energy: -314.607 Base-Backbone interact. energy: -0.444 local terms energy: -365.489709 where: bonds (distance) C4'-P energy: -74.318 bonds (distance) P-C4' energy: -69.909 flat angles C4'-P-C4' energy: -75.086 flat angles P-C4'-P energy: -49.794 tors. eta vs tors. theta energy: -96.383 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1105.378885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.378885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.854808 (E_RNA) where: Base-Base interactions energy: -775.034 where: short stacking energy: -305.009 Base-Backbone interact. energy: -0.219 local terms energy: -332.601938 where: bonds (distance) C4'-P energy: -57.702 bonds (distance) P-C4' energy: -66.405 flat angles C4'-P-C4' energy: -69.930 flat angles P-C4'-P energy: -52.692 tors. eta vs tors. theta energy: -85.873 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1081.321827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.321827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.640291 (E_RNA) where: Base-Base interactions energy: -750.824 where: short stacking energy: -305.124 Base-Backbone interact. energy: -0.667 local terms energy: -335.149494 where: bonds (distance) C4'-P energy: -69.786 bonds (distance) P-C4' energy: -54.480 flat angles C4'-P-C4' energy: -78.573 flat angles P-C4'-P energy: -43.947 tors. eta vs tors. theta energy: -88.363 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -987.891227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.891227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.653533 (E_RNA) where: Base-Base interactions energy: -643.923 where: short stacking energy: -281.367 Base-Backbone interact. energy: -0.481 local terms energy: -344.249232 where: bonds (distance) C4'-P energy: -70.756 bonds (distance) P-C4' energy: -62.288 flat angles C4'-P-C4' energy: -75.662 flat angles P-C4'-P energy: -55.108 tors. eta vs tors. theta energy: -80.436 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -934.213260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.213260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.543868 (E_RNA) where: Base-Base interactions energy: -645.405 where: short stacking energy: -286.302 Base-Backbone interact. energy: -0.155 local terms energy: -288.983066 where: bonds (distance) C4'-P energy: -56.479 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -62.728 flat angles P-C4'-P energy: -41.218 tors. eta vs tors. theta energy: -72.282 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -941.482055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.482055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.190314 (E_RNA) where: Base-Base interactions energy: -648.477 where: short stacking energy: -281.255 Base-Backbone interact. energy: -1.409 local terms energy: -293.304140 where: bonds (distance) C4'-P energy: -52.051 bonds (distance) P-C4' energy: -57.159 flat angles C4'-P-C4' energy: -67.288 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -74.156 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -826.999356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.999356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.769874 (E_RNA) where: Base-Base interactions energy: -553.129 where: short stacking energy: -245.802 Base-Backbone interact. energy: -2.083 local terms energy: -272.557373 where: bonds (distance) C4'-P energy: -61.669 bonds (distance) P-C4' energy: -65.702 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -57.719 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -716.938651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.938651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.704057 (E_RNA) where: Base-Base interactions energy: -473.605 where: short stacking energy: -192.349 Base-Backbone interact. energy: 5.065 local terms energy: -255.164984 where: bonds (distance) C4'-P energy: -70.646 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -55.435 flat angles P-C4'-P energy: -45.557 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -685.254024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.254024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.730820 (E_RNA) where: Base-Base interactions energy: -440.283 where: short stacking energy: -170.728 Base-Backbone interact. energy: -1.929 local terms energy: -249.518817 where: bonds (distance) C4'-P energy: -62.680 bonds (distance) P-C4' energy: -56.953 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -47.187 tors. eta vs tors. theta energy: -32.524 Dist. restrs. and SS energy: 6.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1259.624416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.624416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.297681 (E_RNA) where: Base-Base interactions energy: -872.092 where: short stacking energy: -375.644 Base-Backbone interact. energy: -5.017 local terms energy: -383.188431 where: bonds (distance) C4'-P energy: -62.369 bonds (distance) P-C4' energy: -76.849 flat angles C4'-P-C4' energy: -74.046 flat angles P-C4'-P energy: -59.071 tors. eta vs tors. theta energy: -110.854 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1165.974425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.974425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.711026 (E_RNA) where: Base-Base interactions energy: -804.777 where: short stacking energy: -323.670 Base-Backbone interact. energy: 2.928 local terms energy: -364.862041 where: bonds (distance) C4'-P energy: -67.667 bonds (distance) P-C4' energy: -71.887 flat angles C4'-P-C4' energy: -77.435 flat angles P-C4'-P energy: -51.648 tors. eta vs tors. theta energy: -96.224 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1110.205076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.205076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.995664 (E_RNA) where: Base-Base interactions energy: -775.878 where: short stacking energy: -322.985 Base-Backbone interact. energy: -2.572 local terms energy: -335.545965 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -73.559 flat angles C4'-P-C4' energy: -76.534 flat angles P-C4'-P energy: -38.115 tors. eta vs tors. theta energy: -96.319 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1034.430235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.430235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.802463 (E_RNA) where: Base-Base interactions energy: -704.704 where: short stacking energy: -306.592 Base-Backbone interact. energy: 1.213 local terms energy: -333.311324 where: bonds (distance) C4'-P energy: -66.897 bonds (distance) P-C4' energy: -63.921 flat angles C4'-P-C4' energy: -70.095 flat angles P-C4'-P energy: -49.876 tors. eta vs tors. theta energy: -82.523 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -988.380289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.380289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.686417 (E_RNA) where: Base-Base interactions energy: -668.914 where: short stacking energy: -292.836 Base-Backbone interact. energy: 0.155 local terms energy: -319.927894 where: bonds (distance) C4'-P energy: -52.588 bonds (distance) P-C4' energy: -66.101 flat angles C4'-P-C4' energy: -72.165 flat angles P-C4'-P energy: -47.970 tors. eta vs tors. theta energy: -81.103 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -947.937292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.937292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.225774 (E_RNA) where: Base-Base interactions energy: -668.463 where: short stacking energy: -286.401 Base-Backbone interact. energy: -1.636 local terms energy: -280.126901 where: bonds (distance) C4'-P energy: -57.956 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -66.943 flat angles P-C4'-P energy: -45.949 tors. eta vs tors. theta energy: -73.019 Dist. restrs. and SS energy: 2.288 (S_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: 153 Temperature: 1.200000 Total energy: -903.311514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.311514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.622194 (E_RNA) where: Base-Base interactions energy: -615.309 where: short stacking energy: -261.020 Base-Backbone interact. energy: -0.322 local terms energy: -292.991086 where: bonds (distance) C4'-P energy: -56.294 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -69.917 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -80.241 Dist. restrs. and SS energy: 5.311 (S_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: 153 Temperature: 1.250000 Total energy: -851.671791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.671791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.850552 (E_RNA) where: Base-Base interactions energy: -552.040 where: short stacking energy: -234.811 Base-Backbone interact. energy: -0.684 local terms energy: -300.126409 where: bonds (distance) C4'-P energy: -66.912 bonds (distance) P-C4' energy: -61.042 flat angles C4'-P-C4' energy: -70.004 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -64.934 Dist. restrs. and SS energy: 1.179 (S_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: -729.957865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.957865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.908369 (E_RNA) where: Base-Base interactions energy: -481.464 where: short stacking energy: -209.684 Base-Backbone interact. energy: 1.025 local terms energy: -258.469716 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -57.089 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -57.414 Dist. restrs. and SS energy: 8.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -656.032743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.032743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.185676 (E_RNA) where: Base-Base interactions energy: -438.471 where: short stacking energy: -184.261 Base-Backbone interact. energy: 0.960 local terms energy: -225.674086 where: bonds (distance) C4'-P energy: -58.104 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1251.528443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.528443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.845881 (E_RNA) where: Base-Base interactions energy: -882.858 where: short stacking energy: -365.258 Base-Backbone interact. energy: -1.684 local terms energy: -367.304093 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -70.704 flat angles C4'-P-C4' energy: -81.289 flat angles P-C4'-P energy: -54.127 tors. eta vs tors. theta energy: -107.207 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1176.903315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.903315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.503577 (E_RNA) where: Base-Base interactions energy: -813.002 where: short stacking energy: -347.349 Base-Backbone interact. energy: -2.095 local terms energy: -362.407025 where: bonds (distance) C4'-P energy: -70.524 bonds (distance) P-C4' energy: -67.584 flat angles C4'-P-C4' energy: -72.760 flat angles P-C4'-P energy: -50.723 tors. eta vs tors. theta energy: -100.816 Dist. restrs. and SS energy: 0.600 (S_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: 154 Temperature: 1.000000 Total energy: -1129.356010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.356010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.431859 (E_RNA) where: Base-Base interactions energy: -799.457 where: short stacking energy: -343.466 Base-Backbone interact. energy: 0.082 local terms energy: -333.056391 where: bonds (distance) C4'-P energy: -66.782 bonds (distance) P-C4' energy: -54.058 flat angles C4'-P-C4' energy: -72.263 flat angles P-C4'-P energy: -46.982 tors. eta vs tors. theta energy: -92.972 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1063.467289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.467289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.647937 (E_RNA) where: Base-Base interactions energy: -733.056 where: short stacking energy: -304.237 Base-Backbone interact. energy: -0.631 local terms energy: -330.961579 where: bonds (distance) C4'-P energy: -51.153 bonds (distance) P-C4' energy: -69.403 flat angles C4'-P-C4' energy: -82.027 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -88.318 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1019.101652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.101652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.973052 (E_RNA) where: Base-Base interactions energy: -679.241 where: short stacking energy: -279.869 Base-Backbone interact. energy: -0.774 local terms energy: -339.957603 where: bonds (distance) C4'-P energy: -67.113 bonds (distance) P-C4' energy: -71.648 flat angles C4'-P-C4' energy: -72.896 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -85.757 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -916.725070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.725070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.133353 (E_RNA) where: Base-Base interactions energy: -634.564 where: short stacking energy: -263.938 Base-Backbone interact. energy: 5.216 local terms energy: -287.786259 where: bonds (distance) C4'-P energy: -54.611 bonds (distance) P-C4' energy: -65.188 flat angles C4'-P-C4' energy: -71.431 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -67.096 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -901.750343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.750343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.209209 (E_RNA) where: Base-Base interactions energy: -601.067 where: short stacking energy: -257.258 Base-Backbone interact. energy: 3.824 local terms energy: -307.966193 where: bonds (distance) C4'-P energy: -60.557 bonds (distance) P-C4' energy: -59.783 flat angles C4'-P-C4' energy: -74.677 flat angles P-C4'-P energy: -39.686 tors. eta vs tors. theta energy: -73.263 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -815.155761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.155761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.357244 (E_RNA) where: Base-Base interactions energy: -549.043 where: short stacking energy: -247.569 Base-Backbone interact. energy: 0.564 local terms energy: -268.878211 where: bonds (distance) C4'-P energy: -58.656 bonds (distance) P-C4' energy: -54.201 flat angles C4'-P-C4' energy: -61.643 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -67.887 Dist. restrs. and SS energy: 2.201 (S_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: -737.339598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.339598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.255171 (E_RNA) where: Base-Base interactions energy: -493.888 where: short stacking energy: -217.112 Base-Backbone interact. energy: -0.176 local terms energy: -251.190277 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -62.501 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 7.916 (S_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: 154 Temperature: 1.350000 Total energy: -630.998230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.998230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.965344 (E_RNA) where: Base-Base interactions energy: -418.021 where: short stacking energy: -178.025 Base-Backbone interact. energy: -2.352 local terms energy: -218.592961 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -62.890 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -30.681 Dist. restrs. and SS energy: 7.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1261.237141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.237141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.387056 (E_RNA) where: Base-Base interactions energy: -883.158 where: short stacking energy: -382.125 Base-Backbone interact. energy: -1.925 local terms energy: -376.304298 where: bonds (distance) C4'-P energy: -65.566 bonds (distance) P-C4' energy: -63.376 flat angles C4'-P-C4' energy: -80.074 flat angles P-C4'-P energy: -60.851 tors. eta vs tors. theta energy: -106.438 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1205.423757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.423757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.086933 (E_RNA) where: Base-Base interactions energy: -823.037 where: short stacking energy: -341.633 Base-Backbone interact. energy: -1.388 local terms energy: -381.662242 where: bonds (distance) C4'-P energy: -67.451 bonds (distance) P-C4' energy: -79.335 flat angles C4'-P-C4' energy: -78.020 flat angles P-C4'-P energy: -53.196 tors. eta vs tors. theta energy: -103.660 Dist. restrs. and SS energy: 0.663 (S_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: 155 Temperature: 1.000000 Total energy: -1156.388533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.388533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.379589 (E_RNA) where: Base-Base interactions energy: -802.289 where: short stacking energy: -316.446 Base-Backbone interact. energy: -1.686 local terms energy: -353.404543 where: bonds (distance) C4'-P energy: -57.810 bonds (distance) P-C4' energy: -73.680 flat angles C4'-P-C4' energy: -75.109 flat angles P-C4'-P energy: -47.852 tors. eta vs tors. theta energy: -98.953 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1076.022251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.022251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.784914 (E_RNA) where: Base-Base interactions energy: -738.961 where: short stacking energy: -310.797 Base-Backbone interact. energy: -1.498 local terms energy: -338.325981 where: bonds (distance) C4'-P energy: -63.789 bonds (distance) P-C4' energy: -55.754 flat angles C4'-P-C4' energy: -70.015 flat angles P-C4'-P energy: -53.466 tors. eta vs tors. theta energy: -95.301 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. 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: -974.638474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.638474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.584349 (E_RNA) where: Base-Base interactions energy: -639.897 where: short stacking energy: -279.837 Base-Backbone interact. energy: -1.738 local terms energy: -334.949465 where: bonds (distance) C4'-P energy: -56.060 bonds (distance) P-C4' energy: -66.135 flat angles C4'-P-C4' energy: -77.742 flat angles P-C4'-P energy: -54.954 tors. eta vs tors. theta energy: -80.058 Dist. restrs. and SS energy: 1.946 (S_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: 155 Temperature: 1.150000 Total energy: -941.411951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.411951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.800407 (E_RNA) where: Base-Base interactions energy: -636.076 where: short stacking energy: -287.297 Base-Backbone interact. energy: 0.115 local terms energy: -306.839500 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -62.658 flat angles C4'-P-C4' energy: -70.216 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -83.823 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -897.686667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.686667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.902318 (E_RNA) where: Base-Base interactions energy: -633.446 where: short stacking energy: -263.193 Base-Backbone interact. energy: 0.100 local terms energy: -267.556638 where: bonds (distance) C4'-P energy: -52.008 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -70.311 flat angles P-C4'-P energy: -41.227 tors. eta vs tors. theta energy: -70.758 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -820.833560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.833560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.075081 (E_RNA) where: Base-Base interactions energy: -552.039 where: short stacking energy: -249.022 Base-Backbone interact. energy: -1.771 local terms energy: -268.264969 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -52.038 flat angles C4'-P-C4' energy: -66.706 flat angles P-C4'-P energy: -43.821 tors. eta vs tors. theta energy: -59.604 Dist. restrs. and SS energy: 1.242 (S_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: -755.941599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.941599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.569785 (E_RNA) where: Base-Base interactions energy: -504.803 where: short stacking energy: -217.156 Base-Backbone interact. energy: -0.397 local terms energy: -257.369610 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -60.116 flat angles C4'-P-C4' energy: -59.833 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 6.628 (S_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: 155 Temperature: 1.350000 Total energy: -660.422096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.422096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.769119 (E_RNA) where: Base-Base interactions energy: -425.626 where: short stacking energy: -163.206 Base-Backbone interact. energy: 2.463 local terms energy: -241.606249 where: bonds (distance) C4'-P energy: -57.327 bonds (distance) P-C4' energy: -57.848 flat angles C4'-P-C4' energy: -56.070 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1256.159243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.159243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.869075 (E_RNA) where: Base-Base interactions energy: -873.865 where: short stacking energy: -369.365 Base-Backbone interact. energy: -1.034 local terms energy: -381.970345 where: bonds (distance) C4'-P energy: -69.865 bonds (distance) P-C4' energy: -62.599 flat angles C4'-P-C4' energy: -86.358 flat angles P-C4'-P energy: -58.811 tors. eta vs tors. theta energy: -104.338 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1177.454073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.454073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.588656 (E_RNA) where: Base-Base interactions energy: -802.833 where: short stacking energy: -312.981 Base-Backbone interact. energy: -1.869 local terms energy: -373.886951 where: bonds (distance) C4'-P energy: -66.737 bonds (distance) P-C4' energy: -75.606 flat angles C4'-P-C4' energy: -77.475 flat angles P-C4'-P energy: -54.224 tors. eta vs tors. theta energy: -99.845 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1090.815789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.815789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.491465 (E_RNA) where: Base-Base interactions energy: -742.043 where: short stacking energy: -312.735 Base-Backbone interact. energy: -1.912 local terms energy: -348.536282 where: bonds (distance) C4'-P energy: -72.446 bonds (distance) P-C4' energy: -72.957 flat angles C4'-P-C4' energy: -65.263 flat angles P-C4'-P energy: -46.934 tors. eta vs tors. theta energy: -90.937 Dist. restrs. and SS energy: 1.676 (S_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: 156 Temperature: 1.050000 Total energy: -1114.731853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.731853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.453070 (E_RNA) where: Base-Base interactions energy: -781.050 where: short stacking energy: -316.143 Base-Backbone interact. energy: -0.427 local terms energy: -334.976307 where: bonds (distance) C4'-P energy: -70.599 bonds (distance) P-C4' energy: -57.173 flat angles C4'-P-C4' energy: -69.796 flat angles P-C4'-P energy: -46.269 tors. eta vs tors. theta energy: -91.140 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -936.570368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.570368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.496508 (E_RNA) where: Base-Base interactions energy: -611.636 where: short stacking energy: -285.199 Base-Backbone interact. energy: -1.400 local terms energy: -324.460724 where: bonds (distance) C4'-P energy: -64.793 bonds (distance) P-C4' energy: -54.818 flat angles C4'-P-C4' energy: -69.667 flat angles P-C4'-P energy: -47.763 tors. eta vs tors. theta energy: -87.419 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -938.567570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.567570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.695236 (E_RNA) where: Base-Base interactions energy: -638.001 where: short stacking energy: -286.547 Base-Backbone interact. energy: -1.402 local terms energy: -305.292236 where: bonds (distance) C4'-P energy: -61.446 bonds (distance) P-C4' energy: -63.312 flat angles C4'-P-C4' energy: -70.425 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -76.209 Dist. restrs. and SS energy: 6.128 (S_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: 156 Temperature: 1.200000 Total energy: -837.923619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.923619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.287134 (E_RNA) where: Base-Base interactions energy: -561.895 where: short stacking energy: -247.427 Base-Backbone interact. energy: 0.962 local terms energy: -279.354531 where: bonds (distance) C4'-P energy: -60.956 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -62.688 flat angles P-C4'-P energy: -47.792 tors. eta vs tors. theta energy: -54.138 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -824.641052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.641052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.473833 (E_RNA) where: Base-Base interactions energy: -534.867 where: short stacking energy: -220.825 Base-Backbone interact. energy: -2.299 local terms energy: -291.308067 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -62.717 flat angles C4'-P-C4' energy: -65.749 flat angles P-C4'-P energy: -45.740 tors. eta vs tors. theta energy: -64.812 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -714.728898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.728898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.091090 (E_RNA) where: Base-Base interactions energy: -470.321 where: short stacking energy: -199.817 Base-Backbone interact. energy: 2.281 local terms energy: -249.051459 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -65.202 flat angles C4'-P-C4' energy: -61.605 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 2.362 (S_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: 156 Temperature: 1.350000 Total energy: -719.557076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.557076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.961922 (E_RNA) where: Base-Base interactions energy: -492.183 where: short stacking energy: -210.089 Base-Backbone interact. energy: 2.890 local terms energy: -232.669449 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -57.540 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1243.630548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.630548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.170394 (E_RNA) where: Base-Base interactions energy: -849.918 where: short stacking energy: -357.424 Base-Backbone interact. energy: -0.258 local terms energy: -394.994803 where: bonds (distance) C4'-P energy: -67.488 bonds (distance) P-C4' energy: -70.926 flat angles C4'-P-C4' energy: -80.786 flat angles P-C4'-P energy: -61.956 tors. eta vs tors. theta energy: -113.839 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1189.055596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.055596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.205248 (E_RNA) where: Base-Base interactions energy: -837.799 where: short stacking energy: -345.497 Base-Backbone interact. energy: 3.312 local terms energy: -357.718553 where: bonds (distance) C4'-P energy: -68.975 bonds (distance) P-C4' energy: -62.698 flat angles C4'-P-C4' energy: -82.472 flat angles P-C4'-P energy: -44.978 tors. eta vs tors. theta energy: -98.596 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1113.962494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.962494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.022316 (E_RNA) where: Base-Base interactions energy: -769.243 where: short stacking energy: -299.700 Base-Backbone interact. energy: 1.157 local terms energy: -346.936451 where: bonds (distance) C4'-P energy: -60.611 bonds (distance) P-C4' energy: -67.289 flat angles C4'-P-C4' energy: -66.259 flat angles P-C4'-P energy: -50.567 tors. eta vs tors. theta energy: -102.211 Dist. restrs. and SS energy: 1.060 (S_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: 157 Temperature: 1.050000 Total energy: -1099.653865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.653865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.918093 (E_RNA) where: Base-Base interactions energy: -790.542 where: short stacking energy: -317.360 Base-Backbone interact. energy: -1.956 local terms energy: -311.420920 where: bonds (distance) C4'-P energy: -66.909 bonds (distance) P-C4' energy: -64.477 flat angles C4'-P-C4' energy: -65.367 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -81.337 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -932.038524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.038524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.167573 (E_RNA) where: Base-Base interactions energy: -624.176 where: short stacking energy: -283.967 Base-Backbone interact. energy: -0.633 local terms energy: -311.358701 where: bonds (distance) C4'-P energy: -61.418 bonds (distance) P-C4' energy: -59.465 flat angles C4'-P-C4' energy: -66.743 flat angles P-C4'-P energy: -44.785 tors. eta vs tors. theta energy: -78.948 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -951.981285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.981285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.994080 (E_RNA) where: Base-Base interactions energy: -645.770 where: short stacking energy: -279.005 Base-Backbone interact. energy: 1.221 local terms energy: -310.445653 where: bonds (distance) C4'-P energy: -56.605 bonds (distance) P-C4' energy: -65.394 flat angles C4'-P-C4' energy: -70.847 flat angles P-C4'-P energy: -41.703 tors. eta vs tors. theta energy: -75.897 Dist. restrs. and SS energy: 3.013 (S_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: 157 Temperature: 1.200000 Total energy: -813.315192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.315192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.764908 (E_RNA) where: Base-Base interactions energy: -517.096 where: short stacking energy: -217.793 Base-Backbone interact. energy: -0.505 local terms energy: -296.163237 where: bonds (distance) C4'-P energy: -61.626 bonds (distance) P-C4' energy: -55.092 flat angles C4'-P-C4' energy: -63.152 flat angles P-C4'-P energy: -51.810 tors. eta vs tors. theta energy: -64.483 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -864.911894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.911894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.139034 (E_RNA) where: Base-Base interactions energy: -574.721 where: short stacking energy: -257.241 Base-Backbone interact. energy: 3.023 local terms energy: -294.441339 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -66.643 flat angles C4'-P-C4' energy: -62.866 flat angles P-C4'-P energy: -49.231 tors. eta vs tors. theta energy: -67.572 Dist. restrs. and SS energy: 1.227 (S_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: -709.550081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.550081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.364555 (E_RNA) where: Base-Base interactions energy: -462.738 where: short stacking energy: -200.199 Base-Backbone interact. energy: 0.793 local terms energy: -251.419475 where: bonds (distance) C4'-P energy: -58.585 bonds (distance) P-C4' energy: -56.968 flat angles C4'-P-C4' energy: -67.606 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -708.475636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.475636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.111942 (E_RNA) where: Base-Base interactions energy: -475.930 where: short stacking energy: -195.643 Base-Backbone interact. energy: -0.580 local terms energy: -238.602575 where: bonds (distance) C4'-P energy: -51.341 bonds (distance) P-C4' energy: -62.922 flat angles C4'-P-C4' energy: -60.660 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 6.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1232.652084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.652084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.398758 (E_RNA) where: Base-Base interactions energy: -874.488 where: short stacking energy: -370.437 Base-Backbone interact. energy: -2.963 local terms energy: -355.947983 where: bonds (distance) C4'-P energy: -55.167 bonds (distance) P-C4' energy: -57.190 flat angles C4'-P-C4' energy: -78.163 flat angles P-C4'-P energy: -57.680 tors. eta vs tors. theta energy: -107.749 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1185.050663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.050663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.537629 (E_RNA) where: Base-Base interactions energy: -838.901 where: short stacking energy: -344.657 Base-Backbone interact. energy: -1.112 local terms energy: -347.524361 where: bonds (distance) C4'-P energy: -64.336 bonds (distance) P-C4' energy: -66.584 flat angles C4'-P-C4' energy: -78.450 flat angles P-C4'-P energy: -43.437 tors. eta vs tors. theta energy: -94.717 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1119.235500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.235500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.697121 (E_RNA) where: Base-Base interactions energy: -774.537 where: short stacking energy: -321.423 Base-Backbone interact. energy: 2.474 local terms energy: -348.634497 where: bonds (distance) C4'-P energy: -53.566 bonds (distance) P-C4' energy: -64.617 flat angles C4'-P-C4' energy: -79.468 flat angles P-C4'-P energy: -44.618 tors. eta vs tors. theta energy: -106.365 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1097.134856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.134856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.739259 (E_RNA) where: Base-Base interactions energy: -779.731 where: short stacking energy: -308.967 Base-Backbone interact. energy: -1.548 local terms energy: -317.459874 where: bonds (distance) C4'-P energy: -58.734 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -70.611 flat angles P-C4'-P energy: -42.321 tors. eta vs tors. theta energy: -89.582 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. 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: -969.535642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.535642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.140430 (E_RNA) where: Base-Base interactions energy: -649.302 where: short stacking energy: -275.002 Base-Backbone interact. energy: -0.609 local terms energy: -320.229102 where: bonds (distance) C4'-P energy: -59.292 bonds (distance) P-C4' energy: -59.692 flat angles C4'-P-C4' energy: -77.348 flat angles P-C4'-P energy: -46.477 tors. eta vs tors. theta energy: -77.420 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -939.518206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.518206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.831361 (E_RNA) where: Base-Base interactions energy: -616.719 where: short stacking energy: -274.007 Base-Backbone interact. energy: -0.416 local terms energy: -324.696720 where: bonds (distance) C4'-P energy: -72.131 bonds (distance) P-C4' energy: -68.617 flat angles C4'-P-C4' energy: -68.777 flat angles P-C4'-P energy: -41.788 tors. eta vs tors. theta energy: -73.384 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -837.595074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.595074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.606720 (E_RNA) where: Base-Base interactions energy: -569.569 where: short stacking energy: -246.940 Base-Backbone interact. energy: 0.067 local terms energy: -272.104827 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -59.609 flat angles C4'-P-C4' energy: -59.265 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -62.543 Dist. restrs. and SS energy: 4.012 (S_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: 158 Temperature: 1.250000 Total energy: -840.798371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.798371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.708656 (E_RNA) where: Base-Base interactions energy: -563.451 where: short stacking energy: -224.262 Base-Backbone interact. energy: -1.373 local terms energy: -277.884480 where: bonds (distance) C4'-P energy: -50.396 bonds (distance) P-C4' energy: -59.932 flat angles C4'-P-C4' energy: -57.305 flat angles P-C4'-P energy: -47.119 tors. eta vs tors. theta energy: -63.133 Dist. restrs. and SS energy: 1.910 (S_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: -738.267265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.267265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.807225 (E_RNA) where: Base-Base interactions energy: -492.040 where: short stacking energy: -207.107 Base-Backbone interact. energy: -1.413 local terms energy: -247.354282 where: bonds (distance) C4'-P energy: -56.939 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -741.190430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.190430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.115988 (E_RNA) where: Base-Base interactions energy: -498.050 where: short stacking energy: -215.615 Base-Backbone interact. energy: -1.763 local terms energy: -242.303010 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -56.698 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1240.176432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.176432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.770992 (E_RNA) where: Base-Base interactions energy: -881.116 where: short stacking energy: -354.485 Base-Backbone interact. energy: -0.089 local terms energy: -359.565581 where: bonds (distance) C4'-P energy: -62.018 bonds (distance) P-C4' energy: -73.845 flat angles C4'-P-C4' energy: -76.012 flat angles P-C4'-P energy: -43.383 tors. eta vs tors. theta energy: -104.308 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1179.417731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.417731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.088177 (E_RNA) where: Base-Base interactions energy: -806.882 where: short stacking energy: -359.357 Base-Backbone interact. energy: -2.221 local terms energy: -374.984397 where: bonds (distance) C4'-P energy: -74.892 bonds (distance) P-C4' energy: -62.828 flat angles C4'-P-C4' energy: -74.238 flat angles P-C4'-P energy: -57.915 tors. eta vs tors. theta energy: -105.112 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1094.819535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.819535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.431919 (E_RNA) where: Base-Base interactions energy: -754.574 where: short stacking energy: -329.103 Base-Backbone interact. energy: -1.276 local terms energy: -343.581893 where: bonds (distance) C4'-P energy: -59.356 bonds (distance) P-C4' energy: -60.739 flat angles C4'-P-C4' energy: -73.433 flat angles P-C4'-P energy: -55.135 tors. eta vs tors. theta energy: -94.919 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1076.762327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.762327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.838007 (E_RNA) where: Base-Base interactions energy: -753.229 where: short stacking energy: -304.388 Base-Backbone interact. energy: -0.276 local terms energy: -324.333482 where: bonds (distance) C4'-P energy: -55.295 bonds (distance) P-C4' energy: -63.423 flat angles C4'-P-C4' energy: -69.425 flat angles P-C4'-P energy: -50.570 tors. eta vs tors. theta energy: -85.620 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -969.995926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.995926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.128452 (E_RNA) where: Base-Base interactions energy: -664.186 where: short stacking energy: -285.675 Base-Backbone interact. energy: 0.144 local terms energy: -307.085990 where: bonds (distance) C4'-P energy: -51.970 bonds (distance) P-C4' energy: -63.981 flat angles C4'-P-C4' energy: -75.481 flat angles P-C4'-P energy: -47.848 tors. eta vs tors. theta energy: -67.806 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. 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: -946.195545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.195545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.905739 (E_RNA) where: Base-Base interactions energy: -626.726 where: short stacking energy: -262.365 Base-Backbone interact. energy: -1.992 local terms energy: -323.187579 where: bonds (distance) C4'-P energy: -70.586 bonds (distance) P-C4' energy: -73.367 flat angles C4'-P-C4' energy: -59.594 flat angles P-C4'-P energy: -43.398 tors. eta vs tors. theta energy: -76.243 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -895.522391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.522391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.843834 (E_RNA) where: Base-Base interactions energy: -607.316 where: short stacking energy: -280.837 Base-Backbone interact. energy: -0.299 local terms energy: -291.228345 where: bonds (distance) C4'-P energy: -66.310 bonds (distance) P-C4' energy: -53.404 flat angles C4'-P-C4' energy: -63.949 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -76.241 Dist. restrs. and SS energy: 3.321 (S_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: 159 Temperature: 1.250000 Total energy: -828.565727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.565727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.691233 (E_RNA) where: Base-Base interactions energy: -559.681 where: short stacking energy: -230.543 Base-Backbone interact. energy: 0.778 local terms energy: -270.788024 where: bonds (distance) C4'-P energy: -52.031 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -61.092 flat angles P-C4'-P energy: -47.710 tors. eta vs tors. theta energy: -53.689 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -778.839296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.839296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.356522 (E_RNA) where: Base-Base interactions energy: -524.640 where: short stacking energy: -224.838 Base-Backbone interact. energy: -0.649 local terms energy: -257.066824 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -45.959 tors. eta vs tors. theta energy: -53.287 Dist. restrs. and SS energy: 3.517 (S_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: 159 Temperature: 1.350000 Total energy: -735.620742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.620742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.725889 (E_RNA) where: Base-Base interactions energy: -489.976 where: short stacking energy: -198.616 Base-Backbone interact. energy: -2.155 local terms energy: -247.594794 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -57.711 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1244.549423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.549423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.226322 (E_RNA) where: Base-Base interactions energy: -860.588 where: short stacking energy: -355.721 Base-Backbone interact. energy: -2.237 local terms energy: -382.401485 where: bonds (distance) C4'-P energy: -71.308 bonds (distance) P-C4' energy: -71.538 flat angles C4'-P-C4' energy: -80.460 flat angles P-C4'-P energy: -54.224 tors. eta vs tors. theta energy: -104.871 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1192.219983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.219983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.224372 (E_RNA) where: Base-Base interactions energy: -838.060 where: short stacking energy: -345.478 Base-Backbone interact. energy: -1.922 local terms energy: -356.242502 where: bonds (distance) C4'-P energy: -64.451 bonds (distance) P-C4' energy: -64.797 flat angles C4'-P-C4' energy: -72.587 flat angles P-C4'-P energy: -47.592 tors. eta vs tors. theta energy: -106.816 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1111.808636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.808636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.338786 (E_RNA) where: Base-Base interactions energy: -761.654 where: short stacking energy: -315.523 Base-Backbone interact. energy: -1.439 local terms energy: -349.245541 where: bonds (distance) C4'-P energy: -71.232 bonds (distance) P-C4' energy: -60.818 flat angles C4'-P-C4' energy: -74.318 flat angles P-C4'-P energy: -52.786 tors. eta vs tors. theta energy: -90.091 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1062.470241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.470241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.901331 (E_RNA) where: Base-Base interactions energy: -735.937 where: short stacking energy: -303.389 Base-Backbone interact. energy: 2.119 local terms energy: -331.083505 where: bonds (distance) C4'-P energy: -62.409 bonds (distance) P-C4' energy: -68.882 flat angles C4'-P-C4' energy: -66.464 flat angles P-C4'-P energy: -44.730 tors. eta vs tors. theta energy: -88.598 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -965.890177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.890177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.387266 (E_RNA) where: Base-Base interactions energy: -650.311 where: short stacking energy: -287.795 Base-Backbone interact. energy: 1.073 local terms energy: -320.149342 where: bonds (distance) C4'-P energy: -65.245 bonds (distance) P-C4' energy: -64.466 flat angles C4'-P-C4' energy: -69.905 flat angles P-C4'-P energy: -45.219 tors. eta vs tors. theta energy: -75.315 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -932.103028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.103028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.972046 (E_RNA) where: Base-Base interactions energy: -609.413 where: short stacking energy: -256.858 Base-Backbone interact. energy: -1.642 local terms energy: -322.917289 where: bonds (distance) C4'-P energy: -72.067 bonds (distance) P-C4' energy: -62.148 flat angles C4'-P-C4' energy: -70.317 flat angles P-C4'-P energy: -50.132 tors. eta vs tors. theta energy: -68.253 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -847.392612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.392612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.429942 (E_RNA) where: Base-Base interactions energy: -571.742 where: short stacking energy: -226.319 Base-Backbone interact. energy: 5.016 local terms energy: -281.703860 where: bonds (distance) C4'-P energy: -60.855 bonds (distance) P-C4' energy: -51.228 flat angles C4'-P-C4' energy: -67.836 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -57.728 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -798.583446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.583446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.777278 (E_RNA) where: Base-Base interactions energy: -519.719 where: short stacking energy: -242.253 Base-Backbone interact. energy: 1.052 local terms energy: -287.109884 where: bonds (distance) C4'-P energy: -69.200 bonds (distance) P-C4' energy: -57.512 flat angles C4'-P-C4' energy: -62.031 flat angles P-C4'-P energy: -43.178 tors. eta vs tors. theta energy: -55.190 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -761.362619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.362619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.883220 (E_RNA) where: Base-Base interactions energy: -522.564 where: short stacking energy: -222.098 Base-Backbone interact. energy: 6.763 local terms energy: -248.082609 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -59.512 flat angles P-C4'-P energy: -40.948 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 2.521 (S_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: 160 Temperature: 1.350000 Total energy: -724.283568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.283568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.634637 (E_RNA) where: Base-Base interactions energy: -477.193 where: short stacking energy: -209.023 Base-Backbone interact. energy: 0.684 local terms energy: -252.125310 where: bonds (distance) C4'-P energy: -61.667 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1251.759913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.759913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.868287 (E_RNA) where: Base-Base interactions energy: -880.305 where: short stacking energy: -363.863 Base-Backbone interact. energy: 0.637 local terms energy: -374.200694 where: bonds (distance) C4'-P energy: -68.136 bonds (distance) P-C4' energy: -63.607 flat angles C4'-P-C4' energy: -78.117 flat angles P-C4'-P energy: -53.675 tors. eta vs tors. theta energy: -110.665 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1173.063797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.063797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.760222 (E_RNA) where: Base-Base interactions energy: -810.866 where: short stacking energy: -350.069 Base-Backbone interact. energy: -0.636 local terms energy: -362.258061 where: bonds (distance) C4'-P energy: -61.704 bonds (distance) P-C4' energy: -68.101 flat angles C4'-P-C4' energy: -75.619 flat angles P-C4'-P energy: -58.480 tors. eta vs tors. theta energy: -98.354 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1113.499910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.499910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.088039 (E_RNA) where: Base-Base interactions energy: -773.769 where: short stacking energy: -328.155 Base-Backbone interact. energy: -0.214 local terms energy: -341.105232 where: bonds (distance) C4'-P energy: -70.268 bonds (distance) P-C4' energy: -65.346 flat angles C4'-P-C4' energy: -69.013 flat angles P-C4'-P energy: -44.839 tors. eta vs tors. theta energy: -91.639 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1086.584828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.584828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.898430 (E_RNA) where: Base-Base interactions energy: -750.362 where: short stacking energy: -313.312 Base-Backbone interact. energy: -0.206 local terms energy: -337.330633 where: bonds (distance) C4'-P energy: -69.883 bonds (distance) P-C4' energy: -67.901 flat angles C4'-P-C4' energy: -73.912 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -88.888 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -953.137570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.137570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.002772 (E_RNA) where: Base-Base interactions energy: -640.447 where: short stacking energy: -282.686 Base-Backbone interact. energy: -1.041 local terms energy: -313.514561 where: bonds (distance) C4'-P energy: -55.695 bonds (distance) P-C4' energy: -63.126 flat angles C4'-P-C4' energy: -62.661 flat angles P-C4'-P energy: -50.900 tors. eta vs tors. theta energy: -81.132 Dist. restrs. and SS energy: 1.865 (S_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: 161 Temperature: 1.150000 Total energy: -929.152171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.152171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.776394 (E_RNA) where: Base-Base interactions energy: -622.469 where: short stacking energy: -260.389 Base-Backbone interact. energy: -0.522 local terms energy: -312.786082 where: bonds (distance) C4'-P energy: -60.432 bonds (distance) P-C4' energy: -68.200 flat angles C4'-P-C4' energy: -70.028 flat angles P-C4'-P energy: -44.839 tors. eta vs tors. theta energy: -69.287 Dist. restrs. and SS energy: 6.624 (S_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: 161 Temperature: 1.200000 Total energy: -880.935080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.935080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.328708 (E_RNA) where: Base-Base interactions energy: -595.793 where: short stacking energy: -252.593 Base-Backbone interact. energy: -0.942 local terms energy: -290.593199 where: bonds (distance) C4'-P energy: -58.126 bonds (distance) P-C4' energy: -65.847 flat angles C4'-P-C4' energy: -60.108 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -66.702 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -776.411850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.411850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.039515 (E_RNA) where: Base-Base interactions energy: -512.897 where: short stacking energy: -221.302 Base-Backbone interact. energy: -1.141 local terms energy: -264.002123 where: bonds (distance) C4'-P energy: -62.067 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -63.764 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -763.240012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.240012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.709087 (E_RNA) where: Base-Base interactions energy: -519.706 where: short stacking energy: -226.466 Base-Backbone interact. energy: -1.188 local terms energy: -247.815071 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -60.847 flat angles C4'-P-C4' energy: -62.928 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -699.282521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.282521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.870586 (E_RNA) where: Base-Base interactions energy: -455.814 where: short stacking energy: -192.185 Base-Backbone interact. energy: 0.517 local terms energy: -250.573659 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -61.056 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -37.658 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 6.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1226.877178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.877178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.761375 (E_RNA) where: Base-Base interactions energy: -860.802 where: short stacking energy: -356.063 Base-Backbone interact. energy: -3.164 local terms energy: -363.794970 where: bonds (distance) C4'-P energy: -59.762 bonds (distance) P-C4' energy: -61.810 flat angles C4'-P-C4' energy: -76.808 flat angles P-C4'-P energy: -60.990 tors. eta vs tors. theta energy: -104.424 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1139.291058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.291058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.993446 (E_RNA) where: Base-Base interactions energy: -783.743 where: short stacking energy: -332.951 Base-Backbone interact. energy: 2.081 local terms energy: -360.330550 where: bonds (distance) C4'-P energy: -67.399 bonds (distance) P-C4' energy: -69.825 flat angles C4'-P-C4' energy: -79.516 flat angles P-C4'-P energy: -52.738 tors. eta vs tors. theta energy: -90.853 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1113.529498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.529498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.672344 (E_RNA) where: Base-Base interactions energy: -767.192 where: short stacking energy: -341.312 Base-Backbone interact. energy: 0.761 local terms energy: -348.241615 where: bonds (distance) C4'-P energy: -59.439 bonds (distance) P-C4' energy: -62.379 flat angles C4'-P-C4' energy: -81.347 flat angles P-C4'-P energy: -51.670 tors. eta vs tors. theta energy: -93.406 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1061.891327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.891327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.911296 (E_RNA) where: Base-Base interactions energy: -758.521 where: short stacking energy: -292.031 Base-Backbone interact. energy: -3.023 local terms energy: -302.367014 where: bonds (distance) C4'-P energy: -54.463 bonds (distance) P-C4' energy: -60.692 flat angles C4'-P-C4' energy: -71.479 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -83.081 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -988.674554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.674554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.167560 (E_RNA) where: Base-Base interactions energy: -676.304 where: short stacking energy: -303.007 Base-Backbone interact. energy: 1.302 local terms energy: -317.165426 where: bonds (distance) C4'-P energy: -60.275 bonds (distance) P-C4' energy: -61.846 flat angles C4'-P-C4' energy: -71.019 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -86.677 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -900.594842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.594842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.441442 (E_RNA) where: Base-Base interactions energy: -602.463 where: short stacking energy: -245.485 Base-Backbone interact. energy: 5.286 local terms energy: -310.264717 where: bonds (distance) C4'-P energy: -59.720 bonds (distance) P-C4' energy: -68.241 flat angles C4'-P-C4' energy: -59.688 flat angles P-C4'-P energy: -51.250 tors. eta vs tors. theta energy: -71.366 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -869.918654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.918654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.813677 (E_RNA) where: Base-Base interactions energy: -584.029 where: short stacking energy: -260.633 Base-Backbone interact. energy: -1.513 local terms energy: -286.271813 where: bonds (distance) C4'-P energy: -57.012 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -68.526 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -76.539 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -790.839695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.839695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.313616 (E_RNA) where: Base-Base interactions energy: -519.999 where: short stacking energy: -215.744 Base-Backbone interact. energy: -1.185 local terms energy: -272.129674 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -68.597 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -43.800 tors. eta vs tors. theta energy: -60.474 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -784.612960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.612960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.542131 (E_RNA) where: Base-Base interactions energy: -510.196 where: short stacking energy: -228.951 Base-Backbone interact. energy: -1.620 local terms energy: -275.725756 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -57.234 flat angles C4'-P-C4' energy: -66.733 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -62.163 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -689.270925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.270925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.114387 (E_RNA) where: Base-Base interactions energy: -466.600 where: short stacking energy: -179.346 Base-Backbone interact. energy: 0.864 local terms energy: -227.378537 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -62.283 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1220.587843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.587843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.052606 (E_RNA) where: Base-Base interactions energy: -860.783 where: short stacking energy: -375.142 Base-Backbone interact. energy: 0.541 local terms energy: -361.810595 where: bonds (distance) C4'-P energy: -65.146 bonds (distance) P-C4' energy: -61.556 flat angles C4'-P-C4' energy: -76.701 flat angles P-C4'-P energy: -50.546 tors. eta vs tors. theta energy: -107.862 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1167.786469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.786469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.491875 (E_RNA) where: Base-Base interactions energy: -813.982 where: short stacking energy: -330.307 Base-Backbone interact. energy: -2.296 local terms energy: -352.214419 where: bonds (distance) C4'-P energy: -65.566 bonds (distance) P-C4' energy: -61.732 flat angles C4'-P-C4' energy: -75.452 flat angles P-C4'-P energy: -49.951 tors. eta vs tors. theta energy: -99.514 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1123.418528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.418528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.632734 (E_RNA) where: Base-Base interactions energy: -769.784 where: short stacking energy: -335.252 Base-Backbone interact. energy: 0.428 local terms energy: -356.277566 where: bonds (distance) C4'-P energy: -55.336 bonds (distance) P-C4' energy: -65.253 flat angles C4'-P-C4' energy: -80.254 flat angles P-C4'-P energy: -43.718 tors. eta vs tors. theta energy: -111.717 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1068.996355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.996355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.977961 (E_RNA) where: Base-Base interactions energy: -752.055 where: short stacking energy: -286.509 Base-Backbone interact. energy: -0.679 local terms energy: -317.243820 where: bonds (distance) C4'-P energy: -67.550 bonds (distance) P-C4' energy: -57.333 flat angles C4'-P-C4' energy: -67.300 flat angles P-C4'-P energy: -44.627 tors. eta vs tors. theta energy: -80.434 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1004.122398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.122398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.426754 (E_RNA) where: Base-Base interactions energy: -665.984 where: short stacking energy: -293.947 Base-Backbone interact. energy: -1.255 local terms energy: -342.187754 where: bonds (distance) C4'-P energy: -59.811 bonds (distance) P-C4' energy: -61.644 flat angles C4'-P-C4' energy: -74.771 flat angles P-C4'-P energy: -59.250 tors. eta vs tors. theta energy: -86.712 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -909.889356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.889356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.893559 (E_RNA) where: Base-Base interactions energy: -620.285 where: short stacking energy: -264.762 Base-Backbone interact. energy: -2.279 local terms energy: -289.329575 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -77.882 flat angles C4'-P-C4' energy: -67.728 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -61.246 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -858.358996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.358996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.393612 (E_RNA) where: Base-Base interactions energy: -557.533 where: short stacking energy: -238.906 Base-Backbone interact. energy: -2.813 local terms energy: -301.047719 where: bonds (distance) C4'-P energy: -69.784 bonds (distance) P-C4' energy: -69.448 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -57.254 Dist. restrs. and SS energy: 3.035 (S_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: 163 Temperature: 1.250000 Total energy: -784.784015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.784015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.553841 (E_RNA) where: Base-Base interactions energy: -515.487 where: short stacking energy: -211.744 Base-Backbone interact. energy: -0.493 local terms energy: -272.574213 where: bonds (distance) C4'-P energy: -55.011 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -63.185 flat angles P-C4'-P energy: -43.619 tors. eta vs tors. theta energy: -59.771 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -755.395167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.395167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.474856 (E_RNA) where: Base-Base interactions energy: -486.038 where: short stacking energy: -196.028 Base-Backbone interact. energy: 2.024 local terms energy: -275.460399 where: bonds (distance) C4'-P energy: -69.777 bonds (distance) P-C4' energy: -59.059 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -44.512 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 4.080 (S_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: 163 Temperature: 1.350000 Total energy: -699.688875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.688875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.590596 (E_RNA) where: Base-Base interactions energy: -460.394 where: short stacking energy: -207.276 Base-Backbone interact. energy: -1.735 local terms energy: -243.461468 where: bonds (distance) C4'-P energy: -59.298 bonds (distance) P-C4' energy: -66.033 flat angles C4'-P-C4' energy: -53.562 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1234.665465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.665465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.841589 (E_RNA) where: Base-Base interactions energy: -874.256 where: short stacking energy: -364.838 Base-Backbone interact. energy: -0.694 local terms energy: -360.891384 where: bonds (distance) C4'-P energy: -60.737 bonds (distance) P-C4' energy: -66.783 flat angles C4'-P-C4' energy: -78.763 flat angles P-C4'-P energy: -52.967 tors. eta vs tors. theta energy: -101.641 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1148.098045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.098045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.769056 (E_RNA) where: Base-Base interactions energy: -795.020 where: short stacking energy: -329.034 Base-Backbone interact. energy: -1.495 local terms energy: -354.253634 where: bonds (distance) C4'-P energy: -75.264 bonds (distance) P-C4' energy: -68.713 flat angles C4'-P-C4' energy: -70.757 flat angles P-C4'-P energy: -42.430 tors. eta vs tors. theta energy: -97.089 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1103.049889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.049889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.722690 (E_RNA) where: Base-Base interactions energy: -752.466 where: short stacking energy: -318.754 Base-Backbone interact. energy: -0.321 local terms energy: -353.935705 where: bonds (distance) C4'-P energy: -68.129 bonds (distance) P-C4' energy: -69.144 flat angles C4'-P-C4' energy: -80.243 flat angles P-C4'-P energy: -43.197 tors. eta vs tors. theta energy: -93.223 Dist. restrs. and SS energy: 3.673 (S_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: 164 Temperature: 1.050000 Total energy: -1076.731767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.731767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.832594 (E_RNA) where: Base-Base interactions energy: -776.204 where: short stacking energy: -305.634 Base-Backbone interact. energy: 1.619 local terms energy: -303.246850 where: bonds (distance) C4'-P energy: -55.699 bonds (distance) P-C4' energy: -60.462 flat angles C4'-P-C4' energy: -72.015 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -75.061 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -995.038820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.038820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.947526 (E_RNA) where: Base-Base interactions energy: -678.721 where: short stacking energy: -311.182 Base-Backbone interact. energy: -0.533 local terms energy: -317.692897 where: bonds (distance) C4'-P energy: -58.691 bonds (distance) P-C4' energy: -61.736 flat angles C4'-P-C4' energy: -65.876 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -97.085 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -902.873674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.873674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.359714 (E_RNA) where: Base-Base interactions energy: -618.041 where: short stacking energy: -271.808 Base-Backbone interact. energy: -0.873 local terms energy: -289.445395 where: bonds (distance) C4'-P energy: -51.790 bonds (distance) P-C4' energy: -74.300 flat angles C4'-P-C4' energy: -64.752 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -78.518 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -863.722405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.722405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.258031 (E_RNA) where: Base-Base interactions energy: -586.278 where: short stacking energy: -245.343 Base-Backbone interact. energy: -3.509 local terms energy: -274.470981 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -59.596 flat angles C4'-P-C4' energy: -59.638 flat angles P-C4'-P energy: -42.742 tors. eta vs tors. theta energy: -64.354 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -768.553975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.553975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.055878 (E_RNA) where: Base-Base interactions energy: -494.747 where: short stacking energy: -206.912 Base-Backbone interact. energy: 0.939 local terms energy: -275.247205 where: bonds (distance) C4'-P energy: -62.004 bonds (distance) P-C4' energy: -68.491 flat angles C4'-P-C4' energy: -60.397 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -741.879305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.879305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.806695 (E_RNA) where: Base-Base interactions energy: -496.198 where: short stacking energy: -225.502 Base-Backbone interact. energy: -0.127 local terms energy: -247.482344 where: bonds (distance) C4'-P energy: -59.754 bonds (distance) P-C4' energy: -55.250 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -661.488286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.488286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.648792 (E_RNA) where: Base-Base interactions energy: -446.521 where: short stacking energy: -191.499 Base-Backbone interact. energy: -1.883 local terms energy: -219.245372 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -61.347 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -32.484 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1216.469695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.469695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.992190 (E_RNA) where: Base-Base interactions energy: -861.415 where: short stacking energy: -343.742 Base-Backbone interact. energy: -0.719 local terms energy: -355.858098 where: bonds (distance) C4'-P energy: -64.237 bonds (distance) P-C4' energy: -73.338 flat angles C4'-P-C4' energy: -70.626 flat angles P-C4'-P energy: -44.650 tors. eta vs tors. theta energy: -103.007 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1138.503114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.503114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.309748 (E_RNA) where: Base-Base interactions energy: -781.441 where: short stacking energy: -324.103 Base-Backbone interact. energy: -1.266 local terms energy: -359.603165 where: bonds (distance) C4'-P energy: -69.371 bonds (distance) P-C4' energy: -68.300 flat angles C4'-P-C4' energy: -69.731 flat angles P-C4'-P energy: -58.910 tors. eta vs tors. theta energy: -93.291 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1134.766202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.766202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.736525 (E_RNA) where: Base-Base interactions energy: -769.172 where: short stacking energy: -323.052 Base-Backbone interact. energy: 0.487 local terms energy: -367.051168 where: bonds (distance) C4'-P energy: -68.524 bonds (distance) P-C4' energy: -63.806 flat angles C4'-P-C4' energy: -76.525 flat angles P-C4'-P energy: -53.123 tors. eta vs tors. theta energy: -105.073 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1079.593071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.593071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.390173 (E_RNA) where: Base-Base interactions energy: -773.289 where: short stacking energy: -318.701 Base-Backbone interact. energy: 2.601 local terms energy: -316.701660 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -69.298 flat angles C4'-P-C4' energy: -71.643 flat angles P-C4'-P energy: -44.450 tors. eta vs tors. theta energy: -83.366 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -985.461007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.461007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.405855 (E_RNA) where: Base-Base interactions energy: -658.241 where: short stacking energy: -273.779 Base-Backbone interact. energy: -0.983 local terms energy: -328.182676 where: bonds (distance) C4'-P energy: -68.252 bonds (distance) P-C4' energy: -68.572 flat angles C4'-P-C4' energy: -62.230 flat angles P-C4'-P energy: -45.729 tors. eta vs tors. theta energy: -83.398 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -893.171131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.171131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.265237 (E_RNA) where: Base-Base interactions energy: -591.629 where: short stacking energy: -252.111 Base-Backbone interact. energy: -1.647 local terms energy: -303.989523 where: bonds (distance) C4'-P energy: -67.791 bonds (distance) P-C4' energy: -61.334 flat angles C4'-P-C4' energy: -58.311 flat angles P-C4'-P energy: -47.919 tors. eta vs tors. theta energy: -68.634 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -907.805776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.805776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.480401 (E_RNA) where: Base-Base interactions energy: -623.747 where: short stacking energy: -260.023 Base-Backbone interact. energy: 0.286 local terms energy: -287.018519 where: bonds (distance) C4'-P energy: -65.032 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -65.289 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -74.367 Dist. restrs. and SS energy: 2.675 (S_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: 165 Temperature: 1.250000 Total energy: -818.161854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.161854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.408269 (E_RNA) where: Base-Base interactions energy: -551.215 where: short stacking energy: -234.576 Base-Backbone interact. energy: -1.406 local terms energy: -267.787512 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -67.893 flat angles C4'-P-C4' energy: -64.679 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -753.734711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.734711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.742098 (E_RNA) where: Base-Base interactions energy: -489.662 where: short stacking energy: -212.524 Base-Backbone interact. energy: -0.957 local terms energy: -265.123155 where: bonds (distance) C4'-P energy: -60.610 bonds (distance) P-C4' energy: -53.425 flat angles C4'-P-C4' energy: -60.310 flat angles P-C4'-P energy: -42.083 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 2.007 (S_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: 165 Temperature: 1.350000 Total energy: -680.044125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.044125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.303888 (E_RNA) where: Base-Base interactions energy: -431.734 where: short stacking energy: -188.052 Base-Backbone interact. energy: -1.073 local terms energy: -251.496365 where: bonds (distance) C4'-P energy: -49.953 bonds (distance) P-C4' energy: -60.675 flat angles C4'-P-C4' energy: -60.926 flat angles P-C4'-P energy: -43.466 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1217.070202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.070202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.679220 (E_RNA) where: Base-Base interactions energy: -843.629 where: short stacking energy: -332.225 Base-Backbone interact. energy: -1.395 local terms energy: -372.655267 where: bonds (distance) C4'-P energy: -76.356 bonds (distance) P-C4' energy: -71.014 flat angles C4'-P-C4' energy: -73.402 flat angles P-C4'-P energy: -51.945 tors. eta vs tors. theta energy: -99.938 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1140.673702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.673702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.183247 (E_RNA) where: Base-Base interactions energy: -795.855 where: short stacking energy: -331.282 Base-Backbone interact. energy: 0.145 local terms energy: -347.473718 where: bonds (distance) C4'-P energy: -69.911 bonds (distance) P-C4' energy: -61.418 flat angles C4'-P-C4' energy: -77.168 flat angles P-C4'-P energy: -40.220 tors. eta vs tors. theta energy: -98.756 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1134.137578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.137578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.805162 (E_RNA) where: Base-Base interactions energy: -777.690 where: short stacking energy: -326.144 Base-Backbone interact. energy: -1.277 local terms energy: -361.838527 where: bonds (distance) C4'-P energy: -73.465 bonds (distance) P-C4' energy: -65.024 flat angles C4'-P-C4' energy: -74.446 flat angles P-C4'-P energy: -45.332 tors. eta vs tors. theta energy: -103.571 Dist. restrs. and SS energy: 6.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1072.889718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.889718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.210214 (E_RNA) where: Base-Base interactions energy: -751.615 where: short stacking energy: -303.600 Base-Backbone interact. energy: -2.513 local terms energy: -321.082089 where: bonds (distance) C4'-P energy: -62.027 bonds (distance) P-C4' energy: -58.423 flat angles C4'-P-C4' energy: -72.464 flat angles P-C4'-P energy: -45.356 tors. eta vs tors. theta energy: -82.813 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1017.256282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.256282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.726763 (E_RNA) where: Base-Base interactions energy: -671.895 where: short stacking energy: -278.656 Base-Backbone interact. energy: -1.787 local terms energy: -344.044487 where: bonds (distance) C4'-P energy: -71.190 bonds (distance) P-C4' energy: -71.687 flat angles C4'-P-C4' energy: -71.842 flat angles P-C4'-P energy: -49.463 tors. eta vs tors. theta energy: -79.862 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -898.011042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.011042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.032219 (E_RNA) where: Base-Base interactions energy: -599.335 where: short stacking energy: -250.066 Base-Backbone interact. energy: -1.502 local terms energy: -303.194982 where: bonds (distance) C4'-P energy: -59.074 bonds (distance) P-C4' energy: -61.271 flat angles C4'-P-C4' energy: -73.835 flat angles P-C4'-P energy: -42.935 tors. eta vs tors. theta energy: -66.081 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -901.800905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.800905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.096451 (E_RNA) where: Base-Base interactions energy: -623.966 where: short stacking energy: -258.117 Base-Backbone interact. energy: -1.716 local terms energy: -278.413979 where: bonds (distance) C4'-P energy: -58.369 bonds (distance) P-C4' energy: -55.363 flat angles C4'-P-C4' energy: -67.162 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -66.477 Dist. restrs. and SS energy: 2.296 (S_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: 166 Temperature: 1.250000 Total energy: -758.400375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.400375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.917694 (E_RNA) where: Base-Base interactions energy: -500.414 where: short stacking energy: -222.654 Base-Backbone interact. energy: -1.209 local terms energy: -257.295029 where: bonds (distance) C4'-P energy: -60.376 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -66.334 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -703.258937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.258937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.962556 (E_RNA) where: Base-Base interactions energy: -456.867 where: short stacking energy: -192.571 Base-Backbone interact. energy: -0.956 local terms energy: -253.139734 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -65.253 flat angles C4'-P-C4' energy: -71.952 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 7.704 (S_DIST_RNA) chem. 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: -697.029740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.029740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.892962 (E_RNA) where: Base-Base interactions energy: -462.496 where: short stacking energy: -187.772 Base-Backbone interact. energy: -2.571 local terms energy: -237.825536 where: bonds (distance) C4'-P energy: -54.126 bonds (distance) P-C4' energy: -62.311 flat angles C4'-P-C4' energy: -53.406 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1246.400859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.400859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.917691 (E_RNA) where: Base-Base interactions energy: -869.386 where: short stacking energy: -348.620 Base-Backbone interact. energy: -2.211 local terms energy: -375.319916 where: bonds (distance) C4'-P energy: -69.004 bonds (distance) P-C4' energy: -70.422 flat angles C4'-P-C4' energy: -78.589 flat angles P-C4'-P energy: -53.501 tors. eta vs tors. theta energy: -103.804 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1131.480108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.480108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.852021 (E_RNA) where: Base-Base interactions energy: -777.963 where: short stacking energy: -332.871 Base-Backbone interact. energy: -2.513 local terms energy: -352.375973 where: bonds (distance) C4'-P energy: -64.883 bonds (distance) P-C4' energy: -66.823 flat angles C4'-P-C4' energy: -76.160 flat angles P-C4'-P energy: -51.014 tors. eta vs tors. theta energy: -93.497 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1129.477748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.477748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.487093 (E_RNA) where: Base-Base interactions energy: -772.731 where: short stacking energy: -321.150 Base-Backbone interact. energy: -1.728 local terms energy: -357.028003 where: bonds (distance) C4'-P energy: -61.630 bonds (distance) P-C4' energy: -68.531 flat angles C4'-P-C4' energy: -78.838 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -107.579 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1060.811261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.811261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.340174 (E_RNA) where: Base-Base interactions energy: -743.320 where: short stacking energy: -305.205 Base-Backbone interact. energy: 0.707 local terms energy: -319.726561 where: bonds (distance) C4'-P energy: -67.667 bonds (distance) P-C4' energy: -61.369 flat angles C4'-P-C4' energy: -64.247 flat angles P-C4'-P energy: -46.221 tors. eta vs tors. theta energy: -80.223 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -994.817194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.817194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.003540 (E_RNA) where: Base-Base interactions energy: -685.529 where: short stacking energy: -307.206 Base-Backbone interact. energy: 5.528 local terms energy: -316.002280 where: bonds (distance) C4'-P energy: -64.893 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -64.782 flat angles P-C4'-P energy: -48.903 tors. eta vs tors. theta energy: -84.181 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -918.867280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.867280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.229496 (E_RNA) where: Base-Base interactions energy: -606.426 where: short stacking energy: -241.018 Base-Backbone interact. energy: 0.542 local terms energy: -314.345428 where: bonds (distance) C4'-P energy: -66.280 bonds (distance) P-C4' energy: -58.896 flat angles C4'-P-C4' energy: -72.779 flat angles P-C4'-P energy: -49.303 tors. eta vs tors. theta energy: -67.087 Dist. restrs. and SS energy: 1.362 (S_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: 167 Temperature: 1.200000 Total energy: -885.466853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.466853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.091256 (E_RNA) where: Base-Base interactions energy: -603.052 where: short stacking energy: -256.695 Base-Backbone interact. energy: -1.776 local terms energy: -284.263360 where: bonds (distance) C4'-P energy: -63.007 bonds (distance) P-C4' energy: -60.080 flat angles C4'-P-C4' energy: -63.938 flat angles P-C4'-P energy: -37.732 tors. eta vs tors. theta energy: -59.506 Dist. restrs. and SS energy: 3.624 (S_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: 167 Temperature: 1.250000 Total energy: -779.364433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.364433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.834601 (E_RNA) where: Base-Base interactions energy: -513.345 where: short stacking energy: -208.498 Base-Backbone interact. energy: -0.487 local terms energy: -271.002854 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -55.586 flat angles C4'-P-C4' energy: -76.786 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -54.775 Dist. restrs. and SS energy: 5.470 (S_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: 167 Temperature: 1.300000 Total energy: -717.087013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.087013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.027708 (E_RNA) where: Base-Base interactions energy: -466.192 where: short stacking energy: -198.898 Base-Backbone interact. energy: 0.569 local terms energy: -256.405157 where: bonds (distance) C4'-P energy: -57.711 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -74.335 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. 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: -736.940225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.940225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.483005 (E_RNA) where: Base-Base interactions energy: -483.788 where: short stacking energy: -194.368 Base-Backbone interact. energy: -0.034 local terms energy: -254.661486 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -62.979 flat angles C4'-P-C4' energy: -58.316 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1257.780692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.780692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.237012 (E_RNA) where: Base-Base interactions energy: -893.816 where: short stacking energy: -367.425 Base-Backbone interact. energy: -3.019 local terms energy: -362.402216 where: bonds (distance) C4'-P energy: -64.546 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -69.222 flat angles P-C4'-P energy: -53.750 tors. eta vs tors. theta energy: -107.786 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1149.535362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.535362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.975842 (E_RNA) where: Base-Base interactions energy: -791.905 where: short stacking energy: -337.060 Base-Backbone interact. energy: -1.379 local terms energy: -360.691156 where: bonds (distance) C4'-P energy: -57.374 bonds (distance) P-C4' energy: -72.353 flat angles C4'-P-C4' energy: -75.745 flat angles P-C4'-P energy: -54.629 tors. eta vs tors. theta energy: -100.590 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1132.678254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.678254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.500377 (E_RNA) where: Base-Base interactions energy: -784.066 where: short stacking energy: -326.862 Base-Backbone interact. energy: -1.062 local terms energy: -350.372684 where: bonds (distance) C4'-P energy: -56.071 bonds (distance) P-C4' energy: -68.078 flat angles C4'-P-C4' energy: -76.673 flat angles P-C4'-P energy: -50.093 tors. eta vs tors. theta energy: -99.457 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1073.376242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.376242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.967744 (E_RNA) where: Base-Base interactions energy: -758.140 where: short stacking energy: -315.037 Base-Backbone interact. energy: 4.065 local terms energy: -325.892762 where: bonds (distance) C4'-P energy: -66.459 bonds (distance) P-C4' energy: -64.228 flat angles C4'-P-C4' energy: -63.618 flat angles P-C4'-P energy: -50.707 tors. eta vs tors. theta energy: -80.882 Dist. restrs. and SS energy: 6.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -970.991817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.991817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.357963 (E_RNA) where: Base-Base interactions energy: -649.966 where: short stacking energy: -274.344 Base-Backbone interact. energy: -0.653 local terms energy: -321.739083 where: bonds (distance) C4'-P energy: -70.931 bonds (distance) P-C4' energy: -60.900 flat angles C4'-P-C4' energy: -69.176 flat angles P-C4'-P energy: -45.771 tors. eta vs tors. theta energy: -74.961 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -957.835350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.835350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.419120 (E_RNA) where: Base-Base interactions energy: -650.760 where: short stacking energy: -278.544 Base-Backbone interact. energy: 0.489 local terms energy: -313.148441 where: bonds (distance) C4'-P energy: -55.935 bonds (distance) P-C4' energy: -62.183 flat angles C4'-P-C4' energy: -66.555 flat angles P-C4'-P energy: -50.724 tors. eta vs tors. theta energy: -77.751 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -869.964964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.964964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.364995 (E_RNA) where: Base-Base interactions energy: -578.601 where: short stacking energy: -235.901 Base-Backbone interact. energy: -1.424 local terms energy: -291.339633 where: bonds (distance) C4'-P energy: -58.946 bonds (distance) P-C4' energy: -55.669 flat angles C4'-P-C4' energy: -61.743 flat angles P-C4'-P energy: -52.382 tors. eta vs tors. theta energy: -62.599 Dist. restrs. and SS energy: 1.400 (S_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: 168 Temperature: 1.250000 Total energy: -805.555910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.555910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.607542 (E_RNA) where: Base-Base interactions energy: -531.198 where: short stacking energy: -204.523 Base-Backbone interact. energy: 0.171 local terms energy: -277.579669 where: bonds (distance) C4'-P energy: -59.082 bonds (distance) P-C4' energy: -59.362 flat angles C4'-P-C4' energy: -69.503 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -777.433495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.433495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.073785 (E_RNA) where: Base-Base interactions energy: -519.187 where: short stacking energy: -211.626 Base-Backbone interact. energy: 2.712 local terms energy: -266.598792 where: bonds (distance) C4'-P energy: -50.682 bonds (distance) P-C4' energy: -61.801 flat angles C4'-P-C4' energy: -55.506 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -60.089 Dist. restrs. and SS energy: 5.640 (S_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: 168 Temperature: 1.350000 Total energy: -693.253113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.253113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.253395 (E_RNA) where: Base-Base interactions energy: -458.893 where: short stacking energy: -187.527 Base-Backbone interact. energy: -0.573 local terms energy: -236.787024 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -57.874 flat angles C4'-P-C4' energy: -61.540 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1236.025940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.025940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.089216 (E_RNA) where: Base-Base interactions energy: -854.544 where: short stacking energy: -357.492 Base-Backbone interact. energy: -2.673 local terms energy: -380.872791 where: bonds (distance) C4'-P energy: -69.874 bonds (distance) P-C4' energy: -74.890 flat angles C4'-P-C4' energy: -79.715 flat angles P-C4'-P energy: -57.493 tors. eta vs tors. theta energy: -98.901 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1158.015560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.015560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.414742 (E_RNA) where: Base-Base interactions energy: -792.753 where: short stacking energy: -317.856 Base-Backbone interact. energy: -1.067 local terms energy: -369.594672 where: bonds (distance) C4'-P energy: -66.678 bonds (distance) P-C4' energy: -75.020 flat angles C4'-P-C4' energy: -82.441 flat angles P-C4'-P energy: -48.809 tors. eta vs tors. theta energy: -96.648 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1117.524275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.524275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.111894 (E_RNA) where: Base-Base interactions energy: -762.194 where: short stacking energy: -328.476 Base-Backbone interact. energy: -2.149 local terms energy: -356.768605 where: bonds (distance) C4'-P energy: -62.877 bonds (distance) P-C4' energy: -68.710 flat angles C4'-P-C4' energy: -72.843 flat angles P-C4'-P energy: -52.853 tors. eta vs tors. theta energy: -99.485 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1105.120789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.120789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.282517 (E_RNA) where: Base-Base interactions energy: -766.796 where: short stacking energy: -329.156 Base-Backbone interact. energy: -1.586 local terms energy: -339.900286 where: bonds (distance) C4'-P energy: -65.056 bonds (distance) P-C4' energy: -60.724 flat angles C4'-P-C4' energy: -75.093 flat angles P-C4'-P energy: -44.866 tors. eta vs tors. theta energy: -94.162 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -953.734583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.734583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.607966 (E_RNA) where: Base-Base interactions energy: -634.717 where: short stacking energy: -273.021 Base-Backbone interact. energy: -2.396 local terms energy: -317.494140 where: bonds (distance) C4'-P energy: -62.776 bonds (distance) P-C4' energy: -62.798 flat angles C4'-P-C4' energy: -68.801 flat angles P-C4'-P energy: -46.242 tors. eta vs tors. theta energy: -76.877 Dist. restrs. and SS energy: 0.873 (S_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: 169 Temperature: 1.150000 Total energy: -921.527957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.527957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.439569 (E_RNA) where: Base-Base interactions energy: -620.486 where: short stacking energy: -274.350 Base-Backbone interact. energy: -0.516 local terms energy: -303.437056 where: bonds (distance) C4'-P energy: -63.673 bonds (distance) P-C4' energy: -57.161 flat angles C4'-P-C4' energy: -63.771 flat angles P-C4'-P energy: -46.380 tors. eta vs tors. theta energy: -72.453 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -894.070088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.070088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.032491 (E_RNA) where: Base-Base interactions energy: -608.983 where: short stacking energy: -242.452 Base-Backbone interact. energy: -0.019 local terms energy: -286.030147 where: bonds (distance) C4'-P energy: -60.702 bonds (distance) P-C4' energy: -55.130 flat angles C4'-P-C4' energy: -62.188 flat angles P-C4'-P energy: -51.469 tors. eta vs tors. theta energy: -56.541 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -807.121505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.121505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.964561 (E_RNA) where: Base-Base interactions energy: -535.309 where: short stacking energy: -240.582 Base-Backbone interact. energy: 0.703 local terms energy: -273.358156 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -56.619 flat angles C4'-P-C4' energy: -61.209 flat angles P-C4'-P energy: -40.501 tors. eta vs tors. theta energy: -61.379 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -791.772695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.772695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.889731 (E_RNA) where: Base-Base interactions energy: -536.644 where: short stacking energy: -247.833 Base-Backbone interact. energy: 3.965 local terms energy: -261.210394 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -57.732 flat angles C4'-P-C4' energy: -58.941 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -62.062 Dist. restrs. and SS energy: 2.117 (S_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: 169 Temperature: 1.350000 Total energy: -742.940749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.940749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.680133 (E_RNA) where: Base-Base interactions energy: -495.580 where: short stacking energy: -183.720 Base-Backbone interact. energy: -3.164 local terms energy: -246.936407 where: bonds (distance) C4'-P energy: -57.866 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -66.911 flat angles P-C4'-P energy: -41.660 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1238.633990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.633990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.177054 (E_RNA) where: Base-Base interactions energy: -865.164 where: short stacking energy: -351.244 Base-Backbone interact. energy: -1.461 local terms energy: -373.551505 where: bonds (distance) C4'-P energy: -71.474 bonds (distance) P-C4' energy: -67.207 flat angles C4'-P-C4' energy: -76.258 flat angles P-C4'-P energy: -54.603 tors. eta vs tors. theta energy: -104.011 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. 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: -1176.398880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.398880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.877857 (E_RNA) where: Base-Base interactions energy: -813.792 where: short stacking energy: -328.942 Base-Backbone interact. energy: -0.779 local terms energy: -362.307248 where: bonds (distance) C4'-P energy: -67.697 bonds (distance) P-C4' energy: -64.347 flat angles C4'-P-C4' energy: -79.727 flat angles P-C4'-P energy: -46.655 tors. eta vs tors. theta energy: -103.882 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1112.151211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.151211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.485269 (E_RNA) where: Base-Base interactions energy: -763.109 where: short stacking energy: -331.609 Base-Backbone interact. energy: -1.444 local terms energy: -351.932277 where: bonds (distance) C4'-P energy: -67.906 bonds (distance) P-C4' energy: -65.652 flat angles C4'-P-C4' energy: -80.041 flat angles P-C4'-P energy: -55.485 tors. eta vs tors. theta energy: -82.848 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1054.993599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.993599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.932560 (E_RNA) where: Base-Base interactions energy: -730.215 where: short stacking energy: -296.228 Base-Backbone interact. energy: -1.104 local terms energy: -326.613018 where: bonds (distance) C4'-P energy: -68.804 bonds (distance) P-C4' energy: -65.879 flat angles C4'-P-C4' energy: -65.270 flat angles P-C4'-P energy: -48.077 tors. eta vs tors. theta energy: -78.583 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -966.776147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.776147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.560933 (E_RNA) where: Base-Base interactions energy: -666.138 where: short stacking energy: -283.312 Base-Backbone interact. energy: -1.195 local terms energy: -303.228502 where: bonds (distance) C4'-P energy: -60.534 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -64.420 flat angles P-C4'-P energy: -41.864 tors. eta vs tors. theta energy: -82.846 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -948.341950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.341950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.498645 (E_RNA) where: Base-Base interactions energy: -629.855 where: short stacking energy: -279.211 Base-Backbone interact. energy: -2.020 local terms energy: -319.623787 where: bonds (distance) C4'-P energy: -57.514 bonds (distance) P-C4' energy: -68.242 flat angles C4'-P-C4' energy: -73.616 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -83.159 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -903.550542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.550542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.383022 (E_RNA) where: Base-Base interactions energy: -601.206 where: short stacking energy: -268.294 Base-Backbone interact. energy: -1.595 local terms energy: -302.581712 where: bonds (distance) C4'-P energy: -62.988 bonds (distance) P-C4' energy: -58.895 flat angles C4'-P-C4' energy: -70.505 flat angles P-C4'-P energy: -42.943 tors. eta vs tors. theta energy: -67.250 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -835.912211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.912211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.760610 (E_RNA) where: Base-Base interactions energy: -567.275 where: short stacking energy: -243.605 Base-Backbone interact. energy: -0.644 local terms energy: -271.841907 where: bonds (distance) C4'-P energy: -62.146 bonds (distance) P-C4' energy: -54.664 flat angles C4'-P-C4' energy: -55.816 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -65.410 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -822.488259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.488259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.470818 (E_RNA) where: Base-Base interactions energy: -550.542 where: short stacking energy: -219.312 Base-Backbone interact. energy: -0.136 local terms energy: -272.792035 where: bonds (distance) C4'-P energy: -54.772 bonds (distance) P-C4' energy: -60.952 flat angles C4'-P-C4' energy: -53.640 flat angles P-C4'-P energy: -45.957 tors. eta vs tors. theta energy: -57.471 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -757.197337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.197337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.288040 (E_RNA) where: Base-Base interactions energy: -505.462 where: short stacking energy: -208.865 Base-Backbone interact. energy: 0.406 local terms energy: -256.231834 where: bonds (distance) C4'-P energy: -67.263 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -54.901 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -56.932 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1236.849144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.849144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.499715 (E_RNA) where: Base-Base interactions energy: -867.227 where: short stacking energy: -358.069 Base-Backbone interact. energy: -1.612 local terms energy: -368.660997 where: bonds (distance) C4'-P energy: -70.457 bonds (distance) P-C4' energy: -61.958 flat angles C4'-P-C4' energy: -76.497 flat angles P-C4'-P energy: -54.792 tors. eta vs tors. theta energy: -104.958 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. 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: -1140.825967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.825967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.144899 (E_RNA) where: Base-Base interactions energy: -776.159 where: short stacking energy: -329.768 Base-Backbone interact. energy: -0.306 local terms energy: -365.679756 where: bonds (distance) C4'-P energy: -70.458 bonds (distance) P-C4' energy: -76.012 flat angles C4'-P-C4' energy: -76.421 flat angles P-C4'-P energy: -40.525 tors. eta vs tors. theta energy: -102.264 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1107.069314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.069314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.920129 (E_RNA) where: Base-Base interactions energy: -770.982 where: short stacking energy: -316.085 Base-Backbone interact. energy: -0.832 local terms energy: -337.106720 where: bonds (distance) C4'-P energy: -64.920 bonds (distance) P-C4' energy: -76.284 flat angles C4'-P-C4' energy: -65.511 flat angles P-C4'-P energy: -45.681 tors. eta vs tors. theta energy: -84.711 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1098.023322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.023322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.555340 (E_RNA) where: Base-Base interactions energy: -754.467 where: short stacking energy: -301.311 Base-Backbone interact. energy: -1.759 local terms energy: -342.329957 where: bonds (distance) C4'-P energy: -65.495 bonds (distance) P-C4' energy: -71.599 flat angles C4'-P-C4' energy: -70.355 flat angles P-C4'-P energy: -46.560 tors. eta vs tors. theta energy: -88.321 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1007.772959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.772959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.551932 (E_RNA) where: Base-Base interactions energy: -683.396 where: short stacking energy: -287.064 Base-Backbone interact. energy: -1.158 local terms energy: -324.997981 where: bonds (distance) C4'-P energy: -57.151 bonds (distance) P-C4' energy: -64.413 flat angles C4'-P-C4' energy: -72.157 flat angles P-C4'-P energy: -47.338 tors. eta vs tors. theta energy: -83.940 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -929.990781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.990781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.523661 (E_RNA) where: Base-Base interactions energy: -637.039 where: short stacking energy: -273.817 Base-Backbone interact. energy: -1.761 local terms energy: -294.724026 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -60.604 flat angles C4'-P-C4' energy: -59.646 flat angles P-C4'-P energy: -44.583 tors. eta vs tors. theta energy: -80.236 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -881.750250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.750250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.438769 (E_RNA) where: Base-Base interactions energy: -580.025 where: short stacking energy: -235.669 Base-Backbone interact. energy: -2.230 local terms energy: -306.183479 where: bonds (distance) C4'-P energy: -69.809 bonds (distance) P-C4' energy: -60.482 flat angles C4'-P-C4' energy: -62.956 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -69.341 Dist. restrs. and SS energy: 6.689 (S_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: 171 Temperature: 1.250000 Total energy: -871.583458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.583458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.428183 (E_RNA) where: Base-Base interactions energy: -575.854 where: short stacking energy: -257.476 Base-Backbone interact. energy: 3.812 local terms energy: -300.386621 where: bonds (distance) C4'-P energy: -66.559 bonds (distance) P-C4' energy: -63.523 flat angles C4'-P-C4' energy: -63.184 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -75.207 Dist. restrs. and SS energy: 0.845 (S_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: -785.579077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.579077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.032306 (E_RNA) where: Base-Base interactions energy: -537.612 where: short stacking energy: -235.197 Base-Backbone interact. energy: -2.195 local terms energy: -247.225753 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -60.805 flat angles C4'-P-C4' energy: -62.731 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -59.870 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -704.235495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.235495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.280276 (E_RNA) where: Base-Base interactions energy: -466.235 where: short stacking energy: -171.783 Base-Backbone interact. energy: 0.252 local terms energy: -245.297364 where: bonds (distance) C4'-P energy: -58.958 bonds (distance) P-C4' energy: -59.671 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: 7.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1223.000338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.000338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.746537 (E_RNA) where: Base-Base interactions energy: -859.649 where: short stacking energy: -356.078 Base-Backbone interact. energy: -2.191 local terms energy: -361.906862 where: bonds (distance) C4'-P energy: -66.178 bonds (distance) P-C4' energy: -69.885 flat angles C4'-P-C4' energy: -74.179 flat angles P-C4'-P energy: -54.157 tors. eta vs tors. theta energy: -97.507 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. 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: -1144.226645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.226645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.784444 (E_RNA) where: Base-Base interactions energy: -794.435 where: short stacking energy: -343.765 Base-Backbone interact. energy: -0.938 local terms energy: -349.410622 where: bonds (distance) C4'-P energy: -58.790 bonds (distance) P-C4' energy: -66.321 flat angles C4'-P-C4' energy: -74.016 flat angles P-C4'-P energy: -49.383 tors. eta vs tors. theta energy: -100.900 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1144.892367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.892367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.183759 (E_RNA) where: Base-Base interactions energy: -784.564 where: short stacking energy: -324.765 Base-Backbone interact. energy: -1.334 local terms energy: -359.285689 where: bonds (distance) C4'-P energy: -68.486 bonds (distance) P-C4' energy: -72.000 flat angles C4'-P-C4' energy: -71.383 flat angles P-C4'-P energy: -49.647 tors. eta vs tors. theta energy: -97.770 Dist. restrs. and SS energy: 0.291 (S_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: -1078.657924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.657924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.970160 (E_RNA) where: Base-Base interactions energy: -744.816 where: short stacking energy: -312.671 Base-Backbone interact. energy: -2.536 local terms energy: -335.617434 where: bonds (distance) C4'-P energy: -61.979 bonds (distance) P-C4' energy: -61.281 flat angles C4'-P-C4' energy: -69.527 flat angles P-C4'-P energy: -48.447 tors. eta vs tors. theta energy: -94.383 Dist. restrs. and SS energy: 4.312 (S_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: 172 Temperature: 1.100000 Total energy: -1006.329842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.329842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.040673 (E_RNA) where: Base-Base interactions energy: -678.292 where: short stacking energy: -295.584 Base-Backbone interact. energy: 0.735 local terms energy: -332.483699 where: bonds (distance) C4'-P energy: -62.520 bonds (distance) P-C4' energy: -67.168 flat angles C4'-P-C4' energy: -77.290 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -88.126 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -967.225890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.225890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.634323 (E_RNA) where: Base-Base interactions energy: -647.029 where: short stacking energy: -276.376 Base-Backbone interact. energy: 1.968 local terms energy: -323.573527 where: bonds (distance) C4'-P energy: -56.004 bonds (distance) P-C4' energy: -63.113 flat angles C4'-P-C4' energy: -79.472 flat angles P-C4'-P energy: -50.931 tors. eta vs tors. theta energy: -74.053 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -895.307024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.307024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.826921 (E_RNA) where: Base-Base interactions energy: -620.710 where: short stacking energy: -268.876 Base-Backbone interact. energy: -0.942 local terms energy: -275.174785 where: bonds (distance) C4'-P energy: -56.120 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -43.168 tors. eta vs tors. theta energy: -66.667 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -855.373397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.373397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.805958 (E_RNA) where: Base-Base interactions energy: -588.620 where: short stacking energy: -239.312 Base-Backbone interact. energy: -0.395 local terms energy: -269.790983 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -62.836 flat angles C4'-P-C4' energy: -65.149 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -57.361 Dist. restrs. and SS energy: 3.433 (S_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: -809.535149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.535149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.405942 (E_RNA) where: Base-Base interactions energy: -539.551 where: short stacking energy: -237.262 Base-Backbone interact. energy: 0.197 local terms energy: -273.052282 where: bonds (distance) C4'-P energy: -54.128 bonds (distance) P-C4' energy: -55.308 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -65.876 Dist. restrs. and SS energy: 2.871 (S_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: 172 Temperature: 1.350000 Total energy: -660.355449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.355449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.563315 (E_RNA) where: Base-Base interactions energy: -438.404 where: short stacking energy: -171.499 Base-Backbone interact. energy: -1.547 local terms energy: -223.612220 where: bonds (distance) C4'-P energy: -50.577 bonds (distance) P-C4' energy: -52.416 flat angles C4'-P-C4' energy: -55.819 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1208.035547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.035547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.622611 (E_RNA) where: Base-Base interactions energy: -845.080 where: short stacking energy: -345.848 Base-Backbone interact. energy: -3.267 local terms energy: -360.275794 where: bonds (distance) C4'-P energy: -62.951 bonds (distance) P-C4' energy: -71.897 flat angles C4'-P-C4' energy: -70.044 flat angles P-C4'-P energy: -51.626 tors. eta vs tors. theta energy: -103.758 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1136.710272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.710272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.918417 (E_RNA) where: Base-Base interactions energy: -791.688 where: short stacking energy: -331.453 Base-Backbone interact. energy: -1.864 local terms energy: -345.366436 where: bonds (distance) C4'-P energy: -63.004 bonds (distance) P-C4' energy: -63.631 flat angles C4'-P-C4' energy: -74.558 flat angles P-C4'-P energy: -49.626 tors. eta vs tors. theta energy: -94.548 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1122.176986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.176986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.584862 (E_RNA) where: Base-Base interactions energy: -761.695 where: short stacking energy: -306.631 Base-Backbone interact. energy: -0.714 local terms energy: -361.175413 where: bonds (distance) C4'-P energy: -69.442 bonds (distance) P-C4' energy: -65.332 flat angles C4'-P-C4' energy: -77.103 flat angles P-C4'-P energy: -52.895 tors. eta vs tors. theta energy: -96.403 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1053.826599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.826599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.352851 (E_RNA) where: Base-Base interactions energy: -728.193 where: short stacking energy: -313.144 Base-Backbone interact. energy: 1.069 local terms energy: -330.228978 where: bonds (distance) C4'-P energy: -58.892 bonds (distance) P-C4' energy: -64.737 flat angles C4'-P-C4' energy: -68.138 flat angles P-C4'-P energy: -51.743 tors. eta vs tors. theta energy: -86.719 Dist. restrs. and SS energy: 3.526 (S_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: 173 Temperature: 1.100000 Total energy: -990.123272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.123272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.026610 (E_RNA) where: Base-Base interactions energy: -659.757 where: short stacking energy: -281.782 Base-Backbone interact. energy: -1.594 local terms energy: -330.675587 where: bonds (distance) C4'-P energy: -68.767 bonds (distance) P-C4' energy: -64.414 flat angles C4'-P-C4' energy: -69.913 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -87.323 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -944.651355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.651355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.553648 (E_RNA) where: Base-Base interactions energy: -644.702 where: short stacking energy: -303.085 Base-Backbone interact. energy: 2.739 local terms energy: -308.590673 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -61.858 flat angles C4'-P-C4' energy: -68.035 flat angles P-C4'-P energy: -50.234 tors. eta vs tors. theta energy: -88.471 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -916.130809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.130809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.701944 (E_RNA) where: Base-Base interactions energy: -624.778 where: short stacking energy: -264.749 Base-Backbone interact. energy: -0.721 local terms energy: -292.203521 where: bonds (distance) C4'-P energy: -63.393 bonds (distance) P-C4' energy: -55.424 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -73.738 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -858.780261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.780261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.460622 (E_RNA) where: Base-Base interactions energy: -593.597 where: short stacking energy: -263.012 Base-Backbone interact. energy: -0.815 local terms energy: -268.048067 where: bonds (distance) C4'-P energy: -53.453 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -60.451 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -63.807 Dist. restrs. and SS energy: 3.680 (S_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: -809.258525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.258525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.684578 (E_RNA) where: Base-Base interactions energy: -520.479 where: short stacking energy: -225.729 Base-Backbone interact. energy: -0.953 local terms energy: -289.251943 where: bonds (distance) C4'-P energy: -64.202 bonds (distance) P-C4' energy: -56.904 flat angles C4'-P-C4' energy: -68.530 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -61.639 Dist. restrs. and SS energy: 1.426 (S_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: 173 Temperature: 1.350000 Total energy: -750.228000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.228000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.071317 (E_RNA) where: Base-Base interactions energy: -533.144 where: short stacking energy: -241.708 Base-Backbone interact. energy: -0.813 local terms energy: -230.114182 where: bonds (distance) C4'-P energy: -55.881 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -53.453 Dist. restrs. and SS energy: 13.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1227.818622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.818622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.483543 (E_RNA) where: Base-Base interactions energy: -847.367 where: short stacking energy: -351.194 Base-Backbone interact. energy: 0.919 local terms energy: -382.035392 where: bonds (distance) C4'-P energy: -74.144 bonds (distance) P-C4' energy: -74.031 flat angles C4'-P-C4' energy: -81.091 flat angles P-C4'-P energy: -48.686 tors. eta vs tors. theta energy: -104.083 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1140.989450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.989450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.625956 (E_RNA) where: Base-Base interactions energy: -788.194 where: short stacking energy: -321.052 Base-Backbone interact. energy: -1.969 local terms energy: -352.463174 where: bonds (distance) C4'-P energy: -72.975 bonds (distance) P-C4' energy: -69.813 flat angles C4'-P-C4' energy: -71.324 flat angles P-C4'-P energy: -49.032 tors. eta vs tors. theta energy: -89.319 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1107.354233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.354233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.959861 (E_RNA) where: Base-Base interactions energy: -770.403 where: short stacking energy: -317.382 Base-Backbone interact. energy: -1.979 local terms energy: -338.577618 where: bonds (distance) C4'-P energy: -64.928 bonds (distance) P-C4' energy: -66.025 flat angles C4'-P-C4' energy: -60.600 flat angles P-C4'-P energy: -51.403 tors. eta vs tors. theta energy: -95.622 Dist. restrs. and SS energy: 3.606 (S_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: -1061.038586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.038586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.128126 (E_RNA) where: Base-Base interactions energy: -726.267 where: short stacking energy: -298.534 Base-Backbone interact. energy: -1.752 local terms energy: -337.109527 where: bonds (distance) C4'-P energy: -58.534 bonds (distance) P-C4' energy: -75.790 flat angles C4'-P-C4' energy: -71.761 flat angles P-C4'-P energy: -53.923 tors. eta vs tors. theta energy: -77.103 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -987.313866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.313866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.640964 (E_RNA) where: Base-Base interactions energy: -684.626 where: short stacking energy: -289.001 Base-Backbone interact. energy: 0.048 local terms energy: -305.062108 where: bonds (distance) C4'-P energy: -60.566 bonds (distance) P-C4' energy: -62.643 flat angles C4'-P-C4' energy: -66.606 flat angles P-C4'-P energy: -43.917 tors. eta vs tors. theta energy: -71.330 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. 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: -936.765972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.765972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.872918 (E_RNA) where: Base-Base interactions energy: -625.919 where: short stacking energy: -267.889 Base-Backbone interact. energy: 0.640 local terms energy: -314.593696 where: bonds (distance) C4'-P energy: -56.266 bonds (distance) P-C4' energy: -72.304 flat angles C4'-P-C4' energy: -62.867 flat angles P-C4'-P energy: -42.561 tors. eta vs tors. theta energy: -80.596 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -898.547345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.547345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.262354 (E_RNA) where: Base-Base interactions energy: -612.297 where: short stacking energy: -266.406 Base-Backbone interact. energy: -1.015 local terms energy: -285.950118 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -63.595 flat angles C4'-P-C4' energy: -58.685 flat angles P-C4'-P energy: -53.678 tors. eta vs tors. theta energy: -73.153 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -848.381851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.381851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.617967 (E_RNA) where: Base-Base interactions energy: -576.829 where: short stacking energy: -246.769 Base-Backbone interact. energy: 1.111 local terms energy: -273.899915 where: bonds (distance) C4'-P energy: -55.878 bonds (distance) P-C4' energy: -54.527 flat angles C4'-P-C4' energy: -61.489 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -62.139 Dist. restrs. and SS energy: 1.236 (S_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: 174 Temperature: 1.300000 Total energy: -776.350645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.350645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.879447 (E_RNA) where: Base-Base interactions energy: -525.055 where: short stacking energy: -210.642 Base-Backbone interact. energy: 2.083 local terms energy: -255.907447 where: bonds (distance) C4'-P energy: -63.185 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -64.935 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 2.529 (S_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: 174 Temperature: 1.350000 Total energy: -723.041692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.041692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.937690 (E_RNA) where: Base-Base interactions energy: -504.965 where: short stacking energy: -226.950 Base-Backbone interact. energy: 0.497 local terms energy: -221.469820 where: bonds (distance) C4'-P energy: -60.218 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1237.710592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.710592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.404992 (E_RNA) where: Base-Base interactions energy: -868.548 where: short stacking energy: -364.827 Base-Backbone interact. energy: -0.472 local terms energy: -369.385452 where: bonds (distance) C4'-P energy: -68.692 bonds (distance) P-C4' energy: -80.589 flat angles C4'-P-C4' energy: -71.222 flat angles P-C4'-P energy: -46.870 tors. eta vs tors. theta energy: -102.014 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. 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: -1116.513297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.513297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.473748 (E_RNA) where: Base-Base interactions energy: -754.513 where: short stacking energy: -327.054 Base-Backbone interact. energy: -1.831 local terms energy: -362.129869 where: bonds (distance) C4'-P energy: -66.382 bonds (distance) P-C4' energy: -75.301 flat angles C4'-P-C4' energy: -80.111 flat angles P-C4'-P energy: -48.158 tors. eta vs tors. theta energy: -92.178 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1126.148354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.148354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.904402 (E_RNA) where: Base-Base interactions energy: -765.340 where: short stacking energy: -309.023 Base-Backbone interact. energy: -1.177 local terms energy: -361.387565 where: bonds (distance) C4'-P energy: -67.070 bonds (distance) P-C4' energy: -71.616 flat angles C4'-P-C4' energy: -76.545 flat angles P-C4'-P energy: -55.313 tors. eta vs tors. theta energy: -90.844 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1059.953185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.953185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.679008 (E_RNA) where: Base-Base interactions energy: -734.200 where: short stacking energy: -305.147 Base-Backbone interact. energy: -1.485 local terms energy: -325.993489 where: bonds (distance) C4'-P energy: -57.473 bonds (distance) P-C4' energy: -63.244 flat angles C4'-P-C4' energy: -74.461 flat angles P-C4'-P energy: -45.859 tors. eta vs tors. theta energy: -84.956 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -969.649705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.649705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.484228 (E_RNA) where: Base-Base interactions energy: -654.505 where: short stacking energy: -295.119 Base-Backbone interact. energy: -1.101 local terms energy: -315.878784 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -67.349 flat angles C4'-P-C4' energy: -65.747 flat angles P-C4'-P energy: -55.600 tors. eta vs tors. theta energy: -80.313 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -966.282591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.282591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.302152 (E_RNA) where: Base-Base interactions energy: -647.310 where: short stacking energy: -269.331 Base-Backbone interact. energy: -0.869 local terms energy: -320.123319 where: bonds (distance) C4'-P energy: -63.448 bonds (distance) P-C4' energy: -66.814 flat angles C4'-P-C4' energy: -73.146 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -80.285 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -849.860006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.860006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.520698 (E_RNA) where: Base-Base interactions energy: -559.079 where: short stacking energy: -250.021 Base-Backbone interact. energy: -1.626 local terms energy: -289.815964 where: bonds (distance) C4'-P energy: -60.797 bonds (distance) P-C4' energy: -56.623 flat angles C4'-P-C4' energy: -69.675 flat angles P-C4'-P energy: -41.884 tors. eta vs tors. theta energy: -60.837 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -854.095168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.095168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.066094 (E_RNA) where: Base-Base interactions energy: -598.315 where: short stacking energy: -241.354 Base-Backbone interact. energy: 1.105 local terms energy: -265.856469 where: bonds (distance) C4'-P energy: -58.523 bonds (distance) P-C4' energy: -54.949 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -61.246 Dist. restrs. and SS energy: 8.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -739.570664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.570664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.514884 (E_RNA) where: Base-Base interactions energy: -489.385 where: short stacking energy: -202.820 Base-Backbone interact. energy: -2.745 local terms energy: -249.384560 where: bonds (distance) C4'-P energy: -64.479 bonds (distance) P-C4' energy: -62.138 flat angles C4'-P-C4' energy: -53.925 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 1.944 (S_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: 175 Temperature: 1.350000 Total energy: -735.743010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.743010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.413220 (E_RNA) where: Base-Base interactions energy: -500.511 where: short stacking energy: -211.178 Base-Backbone interact. energy: 0.728 local terms energy: -237.629467 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -53.627 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1226.649341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.649341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.719761 (E_RNA) where: Base-Base interactions energy: -851.542 where: short stacking energy: -358.299 Base-Backbone interact. energy: -1.502 local terms energy: -375.675593 where: bonds (distance) C4'-P energy: -68.147 bonds (distance) P-C4' energy: -72.883 flat angles C4'-P-C4' energy: -74.625 flat angles P-C4'-P energy: -53.310 tors. eta vs tors. theta energy: -106.711 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1128.082270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.082270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.539693 (E_RNA) where: Base-Base interactions energy: -778.052 where: short stacking energy: -343.023 Base-Backbone interact. energy: 1.278 local terms energy: -351.765948 where: bonds (distance) C4'-P energy: -56.499 bonds (distance) P-C4' energy: -65.388 flat angles C4'-P-C4' energy: -82.816 flat angles P-C4'-P energy: -47.212 tors. eta vs tors. theta energy: -99.851 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1110.725629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.725629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.407360 (E_RNA) where: Base-Base interactions energy: -753.604 where: short stacking energy: -316.760 Base-Backbone interact. energy: -0.831 local terms energy: -357.973037 where: bonds (distance) C4'-P energy: -61.447 bonds (distance) P-C4' energy: -76.111 flat angles C4'-P-C4' energy: -69.997 flat angles P-C4'-P energy: -58.645 tors. eta vs tors. theta energy: -91.773 Dist. restrs. and SS energy: 1.682 (S_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: 176 Temperature: 1.050000 Total energy: -1069.107122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.107122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.546371 (E_RNA) where: Base-Base interactions energy: -752.418 where: short stacking energy: -291.446 Base-Backbone interact. energy: -1.947 local terms energy: -315.181780 where: bonds (distance) C4'-P energy: -53.895 bonds (distance) P-C4' energy: -61.819 flat angles C4'-P-C4' energy: -64.286 flat angles P-C4'-P energy: -50.461 tors. eta vs tors. theta energy: -84.722 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1027.925668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.925668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.551273 (E_RNA) where: Base-Base interactions energy: -694.385 where: short stacking energy: -295.566 Base-Backbone interact. energy: 1.136 local terms energy: -335.301734 where: bonds (distance) C4'-P energy: -60.674 bonds (distance) P-C4' energy: -61.373 flat angles C4'-P-C4' energy: -71.927 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -98.312 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -973.129312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.129312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.160812 (E_RNA) where: Base-Base interactions energy: -674.027 where: short stacking energy: -273.721 Base-Backbone interact. energy: -2.145 local terms energy: -297.989191 where: bonds (distance) C4'-P energy: -60.931 bonds (distance) P-C4' energy: -59.428 flat angles C4'-P-C4' energy: -63.956 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -73.390 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -873.121382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.121382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.484004 (E_RNA) where: Base-Base interactions energy: -592.716 where: short stacking energy: -255.537 Base-Backbone interact. energy: 0.496 local terms energy: -286.263926 where: bonds (distance) C4'-P energy: -57.598 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -66.980 flat angles P-C4'-P energy: -47.729 tors. eta vs tors. theta energy: -65.934 Dist. restrs. and SS energy: 5.363 (S_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: 176 Temperature: 1.250000 Total energy: -831.286101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.286101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.886502 (E_RNA) where: Base-Base interactions energy: -570.085 where: short stacking energy: -230.738 Base-Backbone interact. energy: 1.406 local terms energy: -265.207062 where: bonds (distance) C4'-P energy: -53.512 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -65.724 flat angles P-C4'-P energy: -39.636 tors. eta vs tors. theta energy: -58.179 Dist. restrs. and SS energy: 2.600 (S_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: 176 Temperature: 1.300000 Total energy: -733.218797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.218797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.814167 (E_RNA) where: Base-Base interactions energy: -497.038 where: short stacking energy: -195.823 Base-Backbone interact. energy: 4.230 local terms energy: -243.006458 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -59.604 flat angles C4'-P-C4' energy: -59.723 flat angles P-C4'-P energy: -45.473 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -745.831004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.831004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.192533 (E_RNA) where: Base-Base interactions energy: -513.272 where: short stacking energy: -209.735 Base-Backbone interact. energy: 2.875 local terms energy: -240.795587 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -58.266 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -55.470 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1223.817091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.817091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.891060 (E_RNA) where: Base-Base interactions energy: -855.712 where: short stacking energy: -352.720 Base-Backbone interact. energy: -1.916 local terms energy: -367.262614 where: bonds (distance) C4'-P energy: -67.770 bonds (distance) P-C4' energy: -71.014 flat angles C4'-P-C4' energy: -72.500 flat angles P-C4'-P energy: -52.704 tors. eta vs tors. theta energy: -103.275 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1133.568387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.568387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.709917 (E_RNA) where: Base-Base interactions energy: -778.348 where: short stacking energy: -320.523 Base-Backbone interact. energy: -2.036 local terms energy: -354.325467 where: bonds (distance) C4'-P energy: -70.390 bonds (distance) P-C4' energy: -59.750 flat angles C4'-P-C4' energy: -73.238 flat angles P-C4'-P energy: -54.831 tors. eta vs tors. theta energy: -96.115 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1090.617216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.617216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.580014 (E_RNA) where: Base-Base interactions energy: -749.298 where: short stacking energy: -314.227 Base-Backbone interact. energy: -1.820 local terms energy: -345.461847 where: bonds (distance) C4'-P energy: -65.535 bonds (distance) P-C4' energy: -64.248 flat angles C4'-P-C4' energy: -69.136 flat angles P-C4'-P energy: -50.072 tors. eta vs tors. theta energy: -96.471 Dist. restrs. and SS energy: 5.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1076.379577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.379577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.298881 (E_RNA) where: Base-Base interactions energy: -751.624 where: short stacking energy: -307.244 Base-Backbone interact. energy: 1.858 local terms energy: -329.532860 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -74.884 flat angles C4'-P-C4' energy: -79.186 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -87.463 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1004.298446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.298446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.301234 (E_RNA) where: Base-Base interactions energy: -669.527 where: short stacking energy: -282.751 Base-Backbone interact. energy: 2.340 local terms energy: -338.114133 where: bonds (distance) C4'-P energy: -72.875 bonds (distance) P-C4' energy: -65.133 flat angles C4'-P-C4' energy: -71.958 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -88.701 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -941.077297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.077297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.412838 (E_RNA) where: Base-Base interactions energy: -650.568 where: short stacking energy: -270.957 Base-Backbone interact. energy: 0.527 local terms energy: -297.371948 where: bonds (distance) C4'-P energy: -51.066 bonds (distance) P-C4' energy: -61.912 flat angles C4'-P-C4' energy: -64.253 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -80.983 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -857.892249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.892249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.382882 (E_RNA) where: Base-Base interactions energy: -568.648 where: short stacking energy: -264.612 Base-Backbone interact. energy: 2.203 local terms energy: -292.937472 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -58.243 flat angles C4'-P-C4' energy: -77.417 flat angles P-C4'-P energy: -43.653 tors. eta vs tors. theta energy: -64.678 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -838.560768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.560768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.394047 (E_RNA) where: Base-Base interactions energy: -555.709 where: short stacking energy: -222.712 Base-Backbone interact. energy: -1.021 local terms energy: -283.664869 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -68.069 flat angles P-C4'-P energy: -49.800 tors. eta vs tors. theta energy: -55.929 Dist. restrs. and SS energy: 1.833 (S_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: 177 Temperature: 1.300000 Total energy: -712.776688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.776688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.866219 (E_RNA) where: Base-Base interactions energy: -469.935 where: short stacking energy: -180.513 Base-Backbone interact. energy: 0.678 local terms energy: -246.609659 where: bonds (distance) C4'-P energy: -55.592 bonds (distance) P-C4' energy: -66.361 flat angles C4'-P-C4' energy: -59.776 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -28.620 Dist. restrs. and SS energy: 3.090 (S_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: -747.495253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.495253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.930824 (E_RNA) where: Base-Base interactions energy: -505.528 where: short stacking energy: -200.527 Base-Backbone interact. energy: 1.451 local terms energy: -247.854033 where: bonds (distance) C4'-P energy: -61.297 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -59.071 flat angles P-C4'-P energy: -40.847 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1216.299837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.299837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.099778 (E_RNA) where: Base-Base interactions energy: -848.627 where: short stacking energy: -354.228 Base-Backbone interact. energy: 0.417 local terms energy: -368.889272 where: bonds (distance) C4'-P energy: -59.724 bonds (distance) P-C4' energy: -72.419 flat angles C4'-P-C4' energy: -74.485 flat angles P-C4'-P energy: -54.895 tors. eta vs tors. theta energy: -107.366 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. 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: -1166.657386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.657386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.617470 (E_RNA) where: Base-Base interactions energy: -807.004 where: short stacking energy: -323.448 Base-Backbone interact. energy: -1.940 local terms energy: -358.673467 where: bonds (distance) C4'-P energy: -60.049 bonds (distance) P-C4' energy: -78.997 flat angles C4'-P-C4' energy: -73.091 flat angles P-C4'-P energy: -45.161 tors. eta vs tors. theta energy: -101.375 Dist. restrs. and SS energy: 0.960 (S_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: -1119.051165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.051165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.214807 (E_RNA) where: Base-Base interactions energy: -778.045 where: short stacking energy: -323.306 Base-Backbone interact. energy: -2.392 local terms energy: -339.777645 where: bonds (distance) C4'-P energy: -66.982 bonds (distance) P-C4' energy: -66.978 flat angles C4'-P-C4' energy: -65.787 flat angles P-C4'-P energy: -54.323 tors. eta vs tors. theta energy: -85.708 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1070.607220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.607220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.854378 (E_RNA) where: Base-Base interactions energy: -740.118 where: short stacking energy: -304.071 Base-Backbone interact. energy: -0.850 local terms energy: -330.887176 where: bonds (distance) C4'-P energy: -63.401 bonds (distance) P-C4' energy: -64.596 flat angles C4'-P-C4' energy: -78.588 flat angles P-C4'-P energy: -42.491 tors. eta vs tors. theta energy: -81.811 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1002.029518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.029518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.829754 (E_RNA) where: Base-Base interactions energy: -680.246 where: short stacking energy: -302.872 Base-Backbone interact. energy: 0.485 local terms energy: -323.068259 where: bonds (distance) C4'-P energy: -59.436 bonds (distance) P-C4' energy: -61.361 flat angles C4'-P-C4' energy: -75.745 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -92.449 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -934.911335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.911335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.760839 (E_RNA) where: Base-Base interactions energy: -630.756 where: short stacking energy: -261.670 Base-Backbone interact. energy: -1.306 local terms energy: -306.698317 where: bonds (distance) C4'-P energy: -57.497 bonds (distance) P-C4' energy: -60.681 flat angles C4'-P-C4' energy: -68.301 flat angles P-C4'-P energy: -45.727 tors. eta vs tors. theta energy: -74.492 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -934.045176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.045176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.505632 (E_RNA) where: Base-Base interactions energy: -637.437 where: short stacking energy: -277.630 Base-Backbone interact. energy: -0.617 local terms energy: -298.452423 where: bonds (distance) C4'-P energy: -57.201 bonds (distance) P-C4' energy: -58.856 flat angles C4'-P-C4' energy: -68.274 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -74.959 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -801.114406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.114406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.638595 (E_RNA) where: Base-Base interactions energy: -547.109 where: short stacking energy: -217.391 Base-Backbone interact. energy: 2.796 local terms energy: -258.325196 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -63.811 flat angles C4'-P-C4' energy: -61.798 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 1.524 (S_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: 178 Temperature: 1.300000 Total energy: -782.219051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.219051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.431750 (E_RNA) where: Base-Base interactions energy: -555.023 where: short stacking energy: -229.014 Base-Backbone interact. energy: 1.295 local terms energy: -231.703609 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -65.540 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 3.213 (S_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: -701.801383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.801383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.170561 (E_RNA) where: Base-Base interactions energy: -488.494 where: short stacking energy: -191.642 Base-Backbone interact. energy: 1.256 local terms energy: -216.932891 where: bonds (distance) C4'-P energy: -62.499 bonds (distance) P-C4' energy: -61.789 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1232.703437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.703437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.718492 (E_RNA) where: Base-Base interactions energy: -851.318 where: short stacking energy: -358.600 Base-Backbone interact. energy: -1.856 local terms energy: -380.543934 where: bonds (distance) C4'-P energy: -69.384 bonds (distance) P-C4' energy: -70.211 flat angles C4'-P-C4' energy: -73.748 flat angles P-C4'-P energy: -56.899 tors. eta vs tors. theta energy: -110.301 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1144.046707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.046707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.400119 (E_RNA) where: Base-Base interactions energy: -780.192 where: short stacking energy: -334.599 Base-Backbone interact. energy: 0.096 local terms energy: -367.303989 where: bonds (distance) C4'-P energy: -66.325 bonds (distance) P-C4' energy: -74.725 flat angles C4'-P-C4' energy: -82.458 flat angles P-C4'-P energy: -45.133 tors. eta vs tors. theta energy: -98.663 Dist. restrs. and SS energy: 3.353 (S_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: -1139.398860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.398860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.126553 (E_RNA) where: Base-Base interactions energy: -807.741 where: short stacking energy: -337.870 Base-Backbone interact. energy: -2.810 local terms energy: -330.575721 where: bonds (distance) C4'-P energy: -54.158 bonds (distance) P-C4' energy: -63.361 flat angles C4'-P-C4' energy: -70.445 flat angles P-C4'-P energy: -46.484 tors. eta vs tors. theta energy: -96.128 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1066.923293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.923293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.955177 (E_RNA) where: Base-Base interactions energy: -728.919 where: short stacking energy: -308.397 Base-Backbone interact. energy: -0.581 local terms energy: -338.455548 where: bonds (distance) C4'-P energy: -62.787 bonds (distance) P-C4' energy: -70.915 flat angles C4'-P-C4' energy: -71.123 flat angles P-C4'-P energy: -46.056 tors. eta vs tors. theta energy: -87.575 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -967.515365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.515365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.702149 (E_RNA) where: Base-Base interactions energy: -656.973 where: short stacking energy: -284.343 Base-Backbone interact. energy: -0.899 local terms energy: -313.829865 where: bonds (distance) C4'-P energy: -61.802 bonds (distance) P-C4' energy: -65.149 flat angles C4'-P-C4' energy: -60.636 flat angles P-C4'-P energy: -44.910 tors. eta vs tors. theta energy: -81.332 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -938.898051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.898051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.142237 (E_RNA) where: Base-Base interactions energy: -636.394 where: short stacking energy: -270.057 Base-Backbone interact. energy: -2.846 local terms energy: -300.902012 where: bonds (distance) C4'-P energy: -63.645 bonds (distance) P-C4' energy: -62.885 flat angles C4'-P-C4' energy: -64.989 flat angles P-C4'-P energy: -43.704 tors. eta vs tors. theta energy: -65.679 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -897.278712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.278712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.596224 (E_RNA) where: Base-Base interactions energy: -610.246 where: short stacking energy: -268.438 Base-Backbone interact. energy: -2.061 local terms energy: -287.289484 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -61.770 flat angles C4'-P-C4' energy: -66.266 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -70.569 Dist. restrs. and SS energy: 2.318 (S_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: 179 Temperature: 1.250000 Total energy: -793.415432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.415432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.965560 (E_RNA) where: Base-Base interactions energy: -531.629 where: short stacking energy: -220.033 Base-Backbone interact. energy: -0.306 local terms energy: -264.031125 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -58.781 flat angles P-C4'-P energy: -46.960 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: 2.550 (S_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: 179 Temperature: 1.300000 Total energy: -769.806168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.806168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.525076 (E_RNA) where: Base-Base interactions energy: -509.667 where: short stacking energy: -220.973 Base-Backbone interact. energy: 0.402 local terms energy: -261.259952 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -57.647 flat angles C4'-P-C4' energy: -64.683 flat angles P-C4'-P energy: -41.347 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -709.560319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.560319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.184358 (E_RNA) where: Base-Base interactions energy: -489.216 where: short stacking energy: -199.178 Base-Backbone interact. energy: 2.326 local terms energy: -224.294680 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -59.059 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1225.258259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.258259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.832639 (E_RNA) where: Base-Base interactions energy: -845.440 where: short stacking energy: -361.206 Base-Backbone interact. energy: 0.020 local terms energy: -380.412269 where: bonds (distance) C4'-P energy: -72.341 bonds (distance) P-C4' energy: -76.557 flat angles C4'-P-C4' energy: -77.639 flat angles P-C4'-P energy: -45.807 tors. eta vs tors. theta energy: -108.068 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. 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: -1161.983266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.983266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.154970 (E_RNA) where: Base-Base interactions energy: -806.564 where: short stacking energy: -330.001 Base-Backbone interact. energy: -0.280 local terms energy: -357.310728 where: bonds (distance) C4'-P energy: -67.235 bonds (distance) P-C4' energy: -67.133 flat angles C4'-P-C4' energy: -76.623 flat angles P-C4'-P energy: -51.341 tors. eta vs tors. theta energy: -94.978 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1079.643159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.643159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.502072 (E_RNA) where: Base-Base interactions energy: -730.609 where: short stacking energy: -298.192 Base-Backbone interact. energy: -0.913 local terms energy: -348.979848 where: bonds (distance) C4'-P energy: -72.228 bonds (distance) P-C4' energy: -67.770 flat angles C4'-P-C4' energy: -70.905 flat angles P-C4'-P energy: -47.708 tors. eta vs tors. theta energy: -90.369 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1103.116382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.116382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.678846 (E_RNA) where: Base-Base interactions energy: -772.211 where: short stacking energy: -323.181 Base-Backbone interact. energy: -2.913 local terms energy: -333.554272 where: bonds (distance) C4'-P energy: -62.285 bonds (distance) P-C4' energy: -61.840 flat angles C4'-P-C4' energy: -72.785 flat angles P-C4'-P energy: -45.040 tors. eta vs tors. theta energy: -91.604 Dist. restrs. and SS energy: 5.562 (S_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: 180 Temperature: 1.100000 Total energy: -988.624997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.624997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.799138 (E_RNA) where: Base-Base interactions energy: -656.727 where: short stacking energy: -295.962 Base-Backbone interact. energy: -1.180 local terms energy: -331.891580 where: bonds (distance) C4'-P energy: -68.821 bonds (distance) P-C4' energy: -59.174 flat angles C4'-P-C4' energy: -69.800 flat angles P-C4'-P energy: -52.646 tors. eta vs tors. theta energy: -81.450 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -952.490372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.490372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.428202 (E_RNA) where: Base-Base interactions energy: -631.307 where: short stacking energy: -271.410 Base-Backbone interact. energy: 0.100 local terms energy: -322.220862 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -64.913 flat angles C4'-P-C4' energy: -73.640 flat angles P-C4'-P energy: -52.481 tors. eta vs tors. theta energy: -79.208 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -903.172207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.172207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.017143 (E_RNA) where: Base-Base interactions energy: -595.217 where: short stacking energy: -251.764 Base-Backbone interact. energy: -1.276 local terms energy: -307.523622 where: bonds (distance) C4'-P energy: -60.785 bonds (distance) P-C4' energy: -62.544 flat angles C4'-P-C4' energy: -75.599 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -71.222 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -770.316591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.316591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.617591 (E_RNA) where: Base-Base interactions energy: -512.185 where: short stacking energy: -204.152 Base-Backbone interact. energy: -0.813 local terms energy: -259.619459 where: bonds (distance) C4'-P energy: -56.728 bonds (distance) P-C4' energy: -61.400 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -43.893 tors. eta vs tors. theta energy: -53.124 Dist. restrs. and SS energy: 2.301 (S_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: 180 Temperature: 1.300000 Total energy: -741.188548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.188548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.328831 (E_RNA) where: Base-Base interactions energy: -527.034 where: short stacking energy: -221.783 Base-Backbone interact. energy: -2.125 local terms energy: -213.170338 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -61.248 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 1.140 (S_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: 180 Temperature: 1.350000 Total energy: -706.787648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.787648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.238062 (E_RNA) where: Base-Base interactions energy: -481.776 where: short stacking energy: -208.438 Base-Backbone interact. energy: 0.555 local terms energy: -227.016954 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -56.429 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1236.951966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.951966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.608800 (E_RNA) where: Base-Base interactions energy: -867.590 where: short stacking energy: -357.426 Base-Backbone interact. energy: -2.021 local terms energy: -367.997321 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -64.389 flat angles C4'-P-C4' energy: -83.994 flat angles P-C4'-P energy: -52.875 tors. eta vs tors. theta energy: -111.439 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1168.925185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.925185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.963678 (E_RNA) where: Base-Base interactions energy: -815.179 where: short stacking energy: -329.236 Base-Backbone interact. energy: 0.130 local terms energy: -354.914594 where: bonds (distance) C4'-P energy: -64.575 bonds (distance) P-C4' energy: -65.291 flat angles C4'-P-C4' energy: -70.255 flat angles P-C4'-P energy: -48.770 tors. eta vs tors. theta energy: -106.024 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1111.143889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.143889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.956594 (E_RNA) where: Base-Base interactions energy: -757.269 where: short stacking energy: -324.559 Base-Backbone interact. energy: -2.476 local terms energy: -352.211215 where: bonds (distance) C4'-P energy: -72.998 bonds (distance) P-C4' energy: -68.727 flat angles C4'-P-C4' energy: -76.863 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -98.371 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1076.096287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.096287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.306402 (E_RNA) where: Base-Base interactions energy: -752.439 where: short stacking energy: -317.204 Base-Backbone interact. energy: -0.039 local terms energy: -324.828571 where: bonds (distance) C4'-P energy: -67.292 bonds (distance) P-C4' energy: -63.823 flat angles C4'-P-C4' energy: -67.416 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -90.494 Dist. restrs. and SS energy: 1.210 (S_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: 181 Temperature: 1.100000 Total energy: -996.228713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.228713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.906094 (E_RNA) where: Base-Base interactions energy: -674.470 where: short stacking energy: -295.027 Base-Backbone interact. energy: -0.878 local terms energy: -321.558495 where: bonds (distance) C4'-P energy: -67.917 bonds (distance) P-C4' energy: -65.656 flat angles C4'-P-C4' energy: -69.513 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -78.216 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -931.583682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.583682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.053315 (E_RNA) where: Base-Base interactions energy: -617.395 where: short stacking energy: -267.055 Base-Backbone interact. energy: -0.007 local terms energy: -314.651273 where: bonds (distance) C4'-P energy: -59.448 bonds (distance) P-C4' energy: -55.836 flat angles C4'-P-C4' energy: -74.445 flat angles P-C4'-P energy: -52.878 tors. eta vs tors. theta energy: -72.044 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -874.163355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.163355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.923802 (E_RNA) where: Base-Base interactions energy: -558.408 where: short stacking energy: -237.034 Base-Backbone interact. energy: -1.553 local terms energy: -317.962955 where: bonds (distance) C4'-P energy: -63.114 bonds (distance) P-C4' energy: -63.333 flat angles C4'-P-C4' energy: -69.456 flat angles P-C4'-P energy: -51.523 tors. eta vs tors. theta energy: -70.537 Dist. restrs. and SS energy: 3.760 (S_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: 181 Temperature: 1.250000 Total energy: -791.663543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.663543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.882025 (E_RNA) where: Base-Base interactions energy: -524.714 where: short stacking energy: -227.708 Base-Backbone interact. energy: 1.402 local terms energy: -272.570070 where: bonds (distance) C4'-P energy: -58.148 bonds (distance) P-C4' energy: -59.677 flat angles C4'-P-C4' energy: -55.565 flat angles P-C4'-P energy: -45.626 tors. eta vs tors. theta energy: -53.554 Dist. restrs. and SS energy: 4.218 (S_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: 181 Temperature: 1.300000 Total energy: -768.596513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.596513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.417356 (E_RNA) where: Base-Base interactions energy: -496.945 where: short stacking energy: -206.565 Base-Backbone interact. energy: -1.954 local terms energy: -272.518678 where: bonds (distance) C4'-P energy: -57.101 bonds (distance) P-C4' energy: -67.671 flat angles C4'-P-C4' energy: -54.374 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -56.637 Dist. restrs. and SS energy: 2.821 (S_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: 181 Temperature: 1.350000 Total energy: -710.496582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.496582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.016628 (E_RNA) where: Base-Base interactions energy: -456.716 where: short stacking energy: -196.875 Base-Backbone interact. energy: -0.466 local terms energy: -258.834491 where: bonds (distance) C4'-P energy: -51.991 bonds (distance) P-C4' energy: -63.209 flat angles C4'-P-C4' energy: -58.321 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1227.920097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.920097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.930009 (E_RNA) where: Base-Base interactions energy: -856.634 where: short stacking energy: -350.045 Base-Backbone interact. energy: -0.777 local terms energy: -371.519845 where: bonds (distance) C4'-P energy: -63.733 bonds (distance) P-C4' energy: -69.867 flat angles C4'-P-C4' energy: -78.626 flat angles P-C4'-P energy: -57.031 tors. eta vs tors. theta energy: -102.264 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. 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: -1194.618132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.618132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.294878 (E_RNA) where: Base-Base interactions energy: -827.044 where: short stacking energy: -338.663 Base-Backbone interact. energy: -1.132 local terms energy: -367.119344 where: bonds (distance) C4'-P energy: -65.126 bonds (distance) P-C4' energy: -70.795 flat angles C4'-P-C4' energy: -73.293 flat angles P-C4'-P energy: -55.235 tors. eta vs tors. theta energy: -102.670 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1103.363018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.363018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.541770 (E_RNA) where: Base-Base interactions energy: -760.132 where: short stacking energy: -328.288 Base-Backbone interact. energy: 0.504 local terms energy: -345.914207 where: bonds (distance) C4'-P energy: -61.839 bonds (distance) P-C4' energy: -68.770 flat angles C4'-P-C4' energy: -76.892 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -95.839 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1077.295841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.295841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.202978 (E_RNA) where: Base-Base interactions energy: -750.350 where: short stacking energy: -300.189 Base-Backbone interact. energy: -3.526 local terms energy: -325.327173 where: bonds (distance) C4'-P energy: -62.178 bonds (distance) P-C4' energy: -63.304 flat angles C4'-P-C4' energy: -66.831 flat angles P-C4'-P energy: -46.542 tors. eta vs tors. theta energy: -86.472 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1013.761368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.761368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.259714 (E_RNA) where: Base-Base interactions energy: -663.941 where: short stacking energy: -305.690 Base-Backbone interact. energy: -0.366 local terms energy: -356.952149 where: bonds (distance) C4'-P energy: -66.799 bonds (distance) P-C4' energy: -70.873 flat angles C4'-P-C4' energy: -77.312 flat angles P-C4'-P energy: -48.855 tors. eta vs tors. theta energy: -93.113 Dist. restrs. and SS energy: 7.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -934.697784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.697784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.775096 (E_RNA) where: Base-Base interactions energy: -621.075 where: short stacking energy: -283.921 Base-Backbone interact. energy: 0.753 local terms energy: -320.452470 where: bonds (distance) C4'-P energy: -73.150 bonds (distance) P-C4' energy: -61.676 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -80.776 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -904.110225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.110225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.427915 (E_RNA) where: Base-Base interactions energy: -585.492 where: short stacking energy: -251.654 Base-Backbone interact. energy: -1.679 local terms energy: -323.257536 where: bonds (distance) C4'-P energy: -70.594 bonds (distance) P-C4' energy: -67.064 flat angles C4'-P-C4' energy: -67.392 flat angles P-C4'-P energy: -51.414 tors. eta vs tors. theta energy: -66.793 Dist. restrs. and SS energy: 6.318 (S_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: 182 Temperature: 1.250000 Total energy: -856.838317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.838317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.913412 (E_RNA) where: Base-Base interactions energy: -564.204 where: short stacking energy: -237.069 Base-Backbone interact. energy: -1.071 local terms energy: -292.638984 where: bonds (distance) C4'-P energy: -59.996 bonds (distance) P-C4' energy: -68.002 flat angles C4'-P-C4' energy: -60.033 flat angles P-C4'-P energy: -45.655 tors. eta vs tors. theta energy: -58.953 Dist. restrs. and SS energy: 1.075 (S_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: 182 Temperature: 1.300000 Total energy: -766.464451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.464451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.214172 (E_RNA) where: Base-Base interactions energy: -506.225 where: short stacking energy: -215.748 Base-Backbone interact. energy: 4.684 local terms energy: -266.673207 where: bonds (distance) C4'-P energy: -59.476 bonds (distance) P-C4' energy: -60.896 flat angles C4'-P-C4' energy: -58.452 flat angles P-C4'-P energy: -42.088 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 1.750 (S_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: 182 Temperature: 1.350000 Total energy: -705.802580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.802580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.402486 (E_RNA) where: Base-Base interactions energy: -477.890 where: short stacking energy: -191.500 Base-Backbone interact. energy: -1.638 local terms energy: -232.874321 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -62.675 flat angles C4'-P-C4' energy: -57.351 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 6.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1210.013833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.013833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.876271 (E_RNA) where: Base-Base interactions energy: -826.333 where: short stacking energy: -347.993 Base-Backbone interact. energy: -2.650 local terms energy: -382.893020 where: bonds (distance) C4'-P energy: -69.720 bonds (distance) P-C4' energy: -75.528 flat angles C4'-P-C4' energy: -78.155 flat angles P-C4'-P energy: -47.538 tors. eta vs tors. theta energy: -111.952 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1207.741607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.741607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.244398 (E_RNA) where: Base-Base interactions energy: -839.994 where: short stacking energy: -336.763 Base-Backbone interact. energy: -1.613 local terms energy: -366.637198 where: bonds (distance) C4'-P energy: -64.431 bonds (distance) P-C4' energy: -68.541 flat angles C4'-P-C4' energy: -74.945 flat angles P-C4'-P energy: -53.092 tors. eta vs tors. theta energy: -105.629 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1086.449869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.449869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.672380 (E_RNA) where: Base-Base interactions energy: -739.684 where: short stacking energy: -317.569 Base-Backbone interact. energy: -1.261 local terms energy: -346.727545 where: bonds (distance) C4'-P energy: -65.919 bonds (distance) P-C4' energy: -54.730 flat angles C4'-P-C4' energy: -78.643 flat angles P-C4'-P energy: -55.738 tors. eta vs tors. theta energy: -91.698 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1077.363988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.363988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.499972 (E_RNA) where: Base-Base interactions energy: -767.963 where: short stacking energy: -305.292 Base-Backbone interact. energy: -1.207 local terms energy: -315.329891 where: bonds (distance) C4'-P energy: -64.421 bonds (distance) P-C4' energy: -65.240 flat angles C4'-P-C4' energy: -60.757 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -87.394 Dist. restrs. and SS energy: 7.136 (S_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: 183 Temperature: 1.100000 Total energy: -961.941656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.941656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.678566 (E_RNA) where: Base-Base interactions energy: -647.594 where: short stacking energy: -279.347 Base-Backbone interact. energy: -1.505 local terms energy: -314.579413 where: bonds (distance) C4'-P energy: -66.823 bonds (distance) P-C4' energy: -59.868 flat angles C4'-P-C4' energy: -68.055 flat angles P-C4'-P energy: -52.937 tors. eta vs tors. theta energy: -66.896 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -934.795023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.795023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.979397 (E_RNA) where: Base-Base interactions energy: -620.252 where: short stacking energy: -261.718 Base-Backbone interact. energy: -2.210 local terms energy: -315.517440 where: bonds (distance) C4'-P energy: -65.086 bonds (distance) P-C4' energy: -61.300 flat angles C4'-P-C4' energy: -73.938 flat angles P-C4'-P energy: -50.850 tors. eta vs tors. theta energy: -64.343 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -919.774152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.774152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.192279 (E_RNA) where: Base-Base interactions energy: -610.931 where: short stacking energy: -277.020 Base-Backbone interact. energy: 2.435 local terms energy: -317.695918 where: bonds (distance) C4'-P energy: -65.552 bonds (distance) P-C4' energy: -52.817 flat angles C4'-P-C4' energy: -76.506 flat angles P-C4'-P energy: -45.241 tors. eta vs tors. theta energy: -77.581 Dist. restrs. and SS energy: 6.418 (S_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: 183 Temperature: 1.250000 Total energy: -821.292384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.292384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.668960 (E_RNA) where: Base-Base interactions energy: -547.493 where: short stacking energy: -245.603 Base-Backbone interact. energy: -0.462 local terms energy: -274.714100 where: bonds (distance) C4'-P energy: -61.943 bonds (distance) P-C4' energy: -65.097 flat angles C4'-P-C4' energy: -61.498 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -61.182 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -755.984174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.984174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.430519 (E_RNA) where: Base-Base interactions energy: -507.606 where: short stacking energy: -210.705 Base-Backbone interact. energy: -2.247 local terms energy: -249.577810 where: bonds (distance) C4'-P energy: -59.466 bonds (distance) P-C4' energy: -60.992 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 3.446 (S_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: 183 Temperature: 1.350000 Total energy: -740.899531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.899531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.188932 (E_RNA) where: Base-Base interactions energy: -499.222 where: short stacking energy: -199.253 Base-Backbone interact. energy: -0.439 local terms energy: -242.527873 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -56.926 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1206.859322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.859322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.909877 (E_RNA) where: Base-Base interactions energy: -839.692 where: short stacking energy: -348.987 Base-Backbone interact. energy: -0.700 local terms energy: -367.518577 where: bonds (distance) C4'-P energy: -69.794 bonds (distance) P-C4' energy: -57.764 flat angles C4'-P-C4' energy: -82.733 flat angles P-C4'-P energy: -53.227 tors. eta vs tors. theta energy: -104.000 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1162.846292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.846292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.116744 (E_RNA) where: Base-Base interactions energy: -806.787 where: short stacking energy: -338.373 Base-Backbone interact. energy: -1.289 local terms energy: -357.041115 where: bonds (distance) C4'-P energy: -66.915 bonds (distance) P-C4' energy: -64.824 flat angles C4'-P-C4' energy: -72.461 flat angles P-C4'-P energy: -51.026 tors. eta vs tors. theta energy: -101.816 Dist. restrs. and SS energy: 2.270 (S_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: -1124.241576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.241576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.642160 (E_RNA) where: Base-Base interactions energy: -773.737 where: short stacking energy: -312.874 Base-Backbone interact. energy: 2.305 local terms energy: -355.210511 where: bonds (distance) C4'-P energy: -72.932 bonds (distance) P-C4' energy: -63.280 flat angles C4'-P-C4' energy: -78.269 flat angles P-C4'-P energy: -48.635 tors. eta vs tors. theta energy: -92.095 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1043.979790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.979790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.608632 (E_RNA) where: Base-Base interactions energy: -704.790 where: short stacking energy: -310.294 Base-Backbone interact. energy: 0.009 local terms energy: -339.827363 where: bonds (distance) C4'-P energy: -69.620 bonds (distance) P-C4' energy: -60.219 flat angles C4'-P-C4' energy: -73.989 flat angles P-C4'-P energy: -51.933 tors. eta vs tors. theta energy: -84.066 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -983.519189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.519189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.597522 (E_RNA) where: Base-Base interactions energy: -664.925 where: short stacking energy: -284.759 Base-Backbone interact. energy: 0.189 local terms energy: -321.861570 where: bonds (distance) C4'-P energy: -68.377 bonds (distance) P-C4' energy: -65.919 flat angles C4'-P-C4' energy: -60.417 flat angles P-C4'-P energy: -48.413 tors. eta vs tors. theta energy: -78.737 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -899.127920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.127920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.430199 (E_RNA) where: Base-Base interactions energy: -600.265 where: short stacking energy: -252.746 Base-Backbone interact. energy: -1.730 local terms energy: -298.434833 where: bonds (distance) C4'-P energy: -58.789 bonds (distance) P-C4' energy: -58.775 flat angles C4'-P-C4' energy: -72.051 flat angles P-C4'-P energy: -44.242 tors. eta vs tors. theta energy: -64.578 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -859.817205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.817205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.209013 (E_RNA) where: Base-Base interactions energy: -548.870 where: short stacking energy: -227.659 Base-Backbone interact. energy: -0.935 local terms energy: -312.403968 where: bonds (distance) C4'-P energy: -69.338 bonds (distance) P-C4' energy: -68.588 flat angles C4'-P-C4' energy: -70.001 flat angles P-C4'-P energy: -45.242 tors. eta vs tors. theta energy: -59.235 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -851.627731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.627731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.937672 (E_RNA) where: Base-Base interactions energy: -561.420 where: short stacking energy: -238.536 Base-Backbone interact. energy: -1.966 local terms energy: -289.552368 where: bonds (distance) C4'-P energy: -64.113 bonds (distance) P-C4' energy: -61.662 flat angles C4'-P-C4' energy: -60.311 flat angles P-C4'-P energy: -43.298 tors. eta vs tors. theta energy: -60.168 Dist. restrs. and SS energy: 1.310 (S_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: -755.452548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.452548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.806146 (E_RNA) where: Base-Base interactions energy: -495.372 where: short stacking energy: -196.688 Base-Backbone interact. energy: -0.468 local terms energy: -263.966487 where: bonds (distance) C4'-P energy: -54.830 bonds (distance) P-C4' energy: -58.457 flat angles C4'-P-C4' energy: -61.154 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -54.565 Dist. restrs. and SS energy: 4.354 (S_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: 184 Temperature: 1.350000 Total energy: -690.394372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.394372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.176040 (E_RNA) where: Base-Base interactions energy: -460.226 where: short stacking energy: -203.070 Base-Backbone interact. energy: -1.661 local terms energy: -234.288360 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -61.962 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1205.739457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.739457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.061172 (E_RNA) where: Base-Base interactions energy: -824.341 where: short stacking energy: -351.205 Base-Backbone interact. energy: -0.693 local terms energy: -381.027309 where: bonds (distance) C4'-P energy: -66.573 bonds (distance) P-C4' energy: -69.431 flat angles C4'-P-C4' energy: -87.330 flat angles P-C4'-P energy: -51.449 tors. eta vs tors. theta energy: -106.244 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1160.423786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.423786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.002314 (E_RNA) where: Base-Base interactions energy: -809.105 where: short stacking energy: -337.039 Base-Backbone interact. energy: 2.279 local terms energy: -355.176233 where: bonds (distance) C4'-P energy: -65.602 bonds (distance) P-C4' energy: -73.741 flat angles C4'-P-C4' energy: -74.710 flat angles P-C4'-P energy: -45.514 tors. eta vs tors. theta energy: -95.609 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1180.017463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.017463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.857341 (E_RNA) where: Base-Base interactions energy: -797.526 where: short stacking energy: -341.077 Base-Backbone interact. energy: -1.181 local terms energy: -382.149922 where: bonds (distance) C4'-P energy: -66.761 bonds (distance) P-C4' energy: -70.504 flat angles C4'-P-C4' energy: -80.605 flat angles P-C4'-P energy: -59.670 tors. eta vs tors. theta energy: -104.610 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1075.164869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.164869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.846446 (E_RNA) where: Base-Base interactions energy: -734.106 where: short stacking energy: -316.810 Base-Backbone interact. energy: -0.302 local terms energy: -348.438607 where: bonds (distance) C4'-P energy: -67.515 bonds (distance) P-C4' energy: -72.990 flat angles C4'-P-C4' energy: -80.599 flat angles P-C4'-P energy: -42.952 tors. eta vs tors. theta energy: -84.383 Dist. restrs. and SS energy: 7.682 (S_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: 185 Temperature: 1.100000 Total energy: -997.030987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.030987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.037000 (E_RNA) where: Base-Base interactions energy: -665.788 where: short stacking energy: -297.291 Base-Backbone interact. energy: -1.683 local terms energy: -331.565796 where: bonds (distance) C4'-P energy: -68.183 bonds (distance) P-C4' energy: -58.530 flat angles C4'-P-C4' energy: -72.162 flat angles P-C4'-P energy: -41.926 tors. eta vs tors. theta energy: -90.765 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -929.022429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.022429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.556617 (E_RNA) where: Base-Base interactions energy: -608.825 where: short stacking energy: -257.247 Base-Backbone interact. energy: 0.176 local terms energy: -320.907970 where: bonds (distance) C4'-P energy: -57.203 bonds (distance) P-C4' energy: -74.910 flat angles C4'-P-C4' energy: -72.084 flat angles P-C4'-P energy: -46.504 tors. eta vs tors. theta energy: -70.208 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. 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: -864.911107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.911107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.934851 (E_RNA) where: Base-Base interactions energy: -573.737 where: short stacking energy: -243.993 Base-Backbone interact. energy: -0.013 local terms energy: -293.184460 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -64.921 flat angles C4'-P-C4' energy: -69.940 flat angles P-C4'-P energy: -49.585 tors. eta vs tors. theta energy: -64.425 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -835.417241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.417241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.694394 (E_RNA) where: Base-Base interactions energy: -567.261 where: short stacking energy: -244.725 Base-Backbone interact. energy: -0.467 local terms energy: -268.966249 where: bonds (distance) C4'-P energy: -52.190 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -65.981 flat angles P-C4'-P energy: -40.343 tors. eta vs tors. theta energy: -69.225 Dist. restrs. and SS energy: 1.277 (S_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: -742.828542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.828542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.551056 (E_RNA) where: Base-Base interactions energy: -500.414 where: short stacking energy: -219.557 Base-Backbone interact. energy: 2.921 local terms energy: -254.057608 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -57.448 flat angles C4'-P-C4' energy: -53.358 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 8.723 (S_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: 185 Temperature: 1.350000 Total energy: -716.747746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.747746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.759080 (E_RNA) where: Base-Base interactions energy: -475.426 where: short stacking energy: -203.411 Base-Backbone interact. energy: 3.742 local terms energy: -248.074854 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -56.240 flat angles C4'-P-C4' energy: -58.701 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1228.478735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.478735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.919992 (E_RNA) where: Base-Base interactions energy: -856.527 where: short stacking energy: -357.035 Base-Backbone interact. energy: -1.534 local terms energy: -375.859545 where: bonds (distance) C4'-P energy: -59.596 bonds (distance) P-C4' energy: -73.000 flat angles C4'-P-C4' energy: -81.978 flat angles P-C4'-P energy: -54.750 tors. eta vs tors. theta energy: -106.536 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1166.762848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.762848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.669476 (E_RNA) where: Base-Base interactions energy: -813.352 where: short stacking energy: -340.245 Base-Backbone interact. energy: -3.604 local terms energy: -350.712594 where: bonds (distance) C4'-P energy: -71.309 bonds (distance) P-C4' energy: -63.377 flat angles C4'-P-C4' energy: -76.191 flat angles P-C4'-P energy: -45.998 tors. eta vs tors. theta energy: -93.838 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1140.294977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.294977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.445061 (E_RNA) where: Base-Base interactions energy: -782.616 where: short stacking energy: -333.687 Base-Backbone interact. energy: -0.592 local terms energy: -359.236884 where: bonds (distance) C4'-P energy: -56.725 bonds (distance) P-C4' energy: -75.546 flat angles C4'-P-C4' energy: -75.307 flat angles P-C4'-P energy: -48.762 tors. eta vs tors. theta energy: -102.897 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1056.426484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.426484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.511767 (E_RNA) where: Base-Base interactions energy: -725.434 where: short stacking energy: -315.084 Base-Backbone interact. energy: -1.574 local terms energy: -330.504036 where: bonds (distance) C4'-P energy: -68.631 bonds (distance) P-C4' energy: -67.906 flat angles C4'-P-C4' energy: -63.624 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -90.241 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -973.168665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.168665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.537615 (E_RNA) where: Base-Base interactions energy: -660.141 where: short stacking energy: -289.031 Base-Backbone interact. energy: -0.495 local terms energy: -315.901804 where: bonds (distance) C4'-P energy: -53.940 bonds (distance) P-C4' energy: -67.476 flat angles C4'-P-C4' energy: -73.230 flat angles P-C4'-P energy: -47.832 tors. eta vs tors. theta energy: -73.424 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -943.019226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.019226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.350044 (E_RNA) where: Base-Base interactions energy: -652.063 where: short stacking energy: -277.490 Base-Backbone interact. energy: -4.614 local terms energy: -286.673362 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -62.365 flat angles P-C4'-P energy: -47.392 tors. eta vs tors. theta energy: -76.455 Dist. restrs. and SS energy: 0.331 (S_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: 186 Temperature: 1.200000 Total energy: -850.019679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.019679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.975001 (E_RNA) where: Base-Base interactions energy: -564.748 where: short stacking energy: -259.153 Base-Backbone interact. energy: -1.960 local terms energy: -285.267545 where: bonds (distance) C4'-P energy: -55.211 bonds (distance) P-C4' energy: -53.810 flat angles C4'-P-C4' energy: -62.598 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -70.120 Dist. restrs. and SS energy: 1.955 (S_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: 186 Temperature: 1.250000 Total energy: -802.913686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.913686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.451425 (E_RNA) where: Base-Base interactions energy: -552.998 where: short stacking energy: -240.884 Base-Backbone interact. energy: 5.318 local terms energy: -255.771796 where: bonds (distance) C4'-P energy: -54.773 bonds (distance) P-C4' energy: -55.332 flat angles C4'-P-C4' energy: -60.379 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -52.784 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -708.661335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.661335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.034445 (E_RNA) where: Base-Base interactions energy: -472.725 where: short stacking energy: -196.586 Base-Backbone interact. energy: 2.089 local terms energy: -241.398073 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -52.371 flat angles C4'-P-C4' energy: -60.841 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -777.720111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.720111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.662913 (E_RNA) where: Base-Base interactions energy: -509.934 where: short stacking energy: -205.079 Base-Backbone interact. energy: -0.347 local terms energy: -269.381790 where: bonds (distance) C4'-P energy: -56.490 bonds (distance) P-C4' energy: -65.514 flat angles C4'-P-C4' energy: -56.425 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1252.262297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.262297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.980414 (E_RNA) where: Base-Base interactions energy: -855.424 where: short stacking energy: -361.393 Base-Backbone interact. energy: -1.109 local terms energy: -396.447794 where: bonds (distance) C4'-P energy: -67.378 bonds (distance) P-C4' energy: -70.302 flat angles C4'-P-C4' energy: -82.517 flat angles P-C4'-P energy: -67.324 tors. eta vs tors. theta energy: -108.927 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1122.855136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.855136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.673691 (E_RNA) where: Base-Base interactions energy: -785.085 where: short stacking energy: -316.264 Base-Backbone interact. energy: 1.351 local terms energy: -339.939540 where: bonds (distance) C4'-P energy: -68.846 bonds (distance) P-C4' energy: -65.430 flat angles C4'-P-C4' energy: -74.179 flat angles P-C4'-P energy: -45.314 tors. eta vs tors. theta energy: -86.170 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1153.293241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.293241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.384099 (E_RNA) where: Base-Base interactions energy: -801.470 where: short stacking energy: -326.536 Base-Backbone interact. energy: 0.650 local terms energy: -354.563946 where: bonds (distance) C4'-P energy: -68.285 bonds (distance) P-C4' energy: -63.622 flat angles C4'-P-C4' energy: -61.001 flat angles P-C4'-P energy: -52.209 tors. eta vs tors. theta energy: -109.448 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1045.504604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.504604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.315464 (E_RNA) where: Base-Base interactions energy: -708.877 where: short stacking energy: -318.223 Base-Backbone interact. energy: -0.646 local terms energy: -339.792850 where: bonds (distance) C4'-P energy: -63.155 bonds (distance) P-C4' energy: -68.704 flat angles C4'-P-C4' energy: -61.655 flat angles P-C4'-P energy: -49.711 tors. eta vs tors. theta energy: -96.567 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -991.805957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.805957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.381756 (E_RNA) where: Base-Base interactions energy: -671.078 where: short stacking energy: -295.978 Base-Backbone interact. energy: -2.248 local terms energy: -319.055630 where: bonds (distance) C4'-P energy: -65.198 bonds (distance) P-C4' energy: -64.057 flat angles C4'-P-C4' energy: -71.135 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -80.649 Dist. restrs. and SS energy: 0.576 (S_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: 187 Temperature: 1.150000 Total energy: -905.065549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.065549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.534552 (E_RNA) where: Base-Base interactions energy: -595.376 where: short stacking energy: -264.681 Base-Backbone interact. energy: 0.621 local terms energy: -310.779522 where: bonds (distance) C4'-P energy: -71.493 bonds (distance) P-C4' energy: -56.498 flat angles C4'-P-C4' energy: -76.154 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -67.874 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -887.829440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.829440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.645942 (E_RNA) where: Base-Base interactions energy: -600.696 where: short stacking energy: -254.150 Base-Backbone interact. energy: 1.892 local terms energy: -289.841406 where: bonds (distance) C4'-P energy: -62.744 bonds (distance) P-C4' energy: -58.555 flat angles C4'-P-C4' energy: -56.549 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -70.101 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -801.685626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.685626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.271540 (E_RNA) where: Base-Base interactions energy: -549.801 where: short stacking energy: -227.665 Base-Backbone interact. energy: -0.502 local terms energy: -252.968848 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -61.036 flat angles C4'-P-C4' energy: -64.801 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 1.586 (S_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: 187 Temperature: 1.300000 Total energy: -761.359693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.359693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.274681 (E_RNA) where: Base-Base interactions energy: -506.060 where: short stacking energy: -208.208 Base-Backbone interact. energy: 0.023 local terms energy: -263.238187 where: bonds (distance) C4'-P energy: -54.860 bonds (distance) P-C4' energy: -61.677 flat angles C4'-P-C4' energy: -61.786 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 7.915 (S_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: -741.775795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.775795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.272008 (E_RNA) where: Base-Base interactions energy: -501.194 where: short stacking energy: -193.609 Base-Backbone interact. energy: 1.146 local terms energy: -242.223878 where: bonds (distance) C4'-P energy: -50.842 bonds (distance) P-C4' energy: -58.049 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -44.177 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1220.435926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.435926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.152834 (E_RNA) where: Base-Base interactions energy: -869.219 where: short stacking energy: -365.063 Base-Backbone interact. energy: 5.500 local terms energy: -357.434141 where: bonds (distance) C4'-P energy: -59.282 bonds (distance) P-C4' energy: -70.568 flat angles C4'-P-C4' energy: -70.682 flat angles P-C4'-P energy: -57.267 tors. eta vs tors. theta energy: -99.636 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1130.013447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.013447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.827490 (E_RNA) where: Base-Base interactions energy: -782.033 where: short stacking energy: -317.221 Base-Backbone interact. energy: -3.253 local terms energy: -345.541469 where: bonds (distance) C4'-P energy: -58.779 bonds (distance) P-C4' energy: -66.638 flat angles C4'-P-C4' energy: -71.450 flat angles P-C4'-P energy: -53.963 tors. eta vs tors. theta energy: -94.711 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1174.002763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.002763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.497543 (E_RNA) where: Base-Base interactions energy: -796.168 where: short stacking energy: -345.759 Base-Backbone interact. energy: -1.346 local terms energy: -377.984121 where: bonds (distance) C4'-P energy: -61.757 bonds (distance) P-C4' energy: -69.646 flat angles C4'-P-C4' energy: -85.360 flat angles P-C4'-P energy: -55.644 tors. eta vs tors. theta energy: -105.578 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1040.334303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.334303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.418413 (E_RNA) where: Base-Base interactions energy: -722.144 where: short stacking energy: -302.178 Base-Backbone interact. energy: -0.642 local terms energy: -319.632035 where: bonds (distance) C4'-P energy: -53.733 bonds (distance) P-C4' energy: -61.115 flat angles C4'-P-C4' energy: -64.794 flat angles P-C4'-P energy: -53.431 tors. eta vs tors. theta energy: -86.559 Dist. restrs. and SS energy: 2.084 (S_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: 188 Temperature: 1.100000 Total energy: -999.386023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.386023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.982678 (E_RNA) where: Base-Base interactions energy: -665.276 where: short stacking energy: -302.446 Base-Backbone interact. energy: -0.506 local terms energy: -337.200750 where: bonds (distance) C4'-P energy: -63.324 bonds (distance) P-C4' energy: -67.619 flat angles C4'-P-C4' energy: -66.205 flat angles P-C4'-P energy: -48.519 tors. eta vs tors. theta energy: -91.533 Dist. restrs. and SS energy: 3.597 (S_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: 188 Temperature: 1.150000 Total energy: -945.502521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.502521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.026231 (E_RNA) where: Base-Base interactions energy: -648.003 where: short stacking energy: -292.821 Base-Backbone interact. energy: 2.105 local terms energy: -301.128098 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -64.269 flat angles C4'-P-C4' energy: -68.051 flat angles P-C4'-P energy: -41.119 tors. eta vs tors. theta energy: -81.819 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -901.506801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.506801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.570330 (E_RNA) where: Base-Base interactions energy: -617.001 where: short stacking energy: -256.543 Base-Backbone interact. energy: -1.633 local terms energy: -286.936726 where: bonds (distance) C4'-P energy: -56.761 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -58.865 flat angles P-C4'-P energy: -44.447 tors. eta vs tors. theta energy: -76.088 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -797.428665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.428665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.471064 (E_RNA) where: Base-Base interactions energy: -539.744 where: short stacking energy: -245.499 Base-Backbone interact. energy: -0.403 local terms energy: -258.324117 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -65.387 flat angles C4'-P-C4' energy: -57.486 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -56.313 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -797.975440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.975440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.272052 (E_RNA) where: Base-Base interactions energy: -540.220 where: short stacking energy: -223.080 Base-Backbone interact. energy: -0.152 local terms energy: -259.900480 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -56.681 flat angles C4'-P-C4' energy: -61.594 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 2.297 (S_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: 188 Temperature: 1.350000 Total energy: -741.636770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.636770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.867682 (E_RNA) where: Base-Base interactions energy: -488.379 where: short stacking energy: -230.732 Base-Backbone interact. energy: 1.596 local terms energy: -260.084109 where: bonds (distance) C4'-P energy: -64.395 bonds (distance) P-C4' energy: -59.472 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1235.100202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.100202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.000468 (E_RNA) where: Base-Base interactions energy: -845.747 where: short stacking energy: -357.844 Base-Backbone interact. energy: -0.771 local terms energy: -389.482317 where: bonds (distance) C4'-P energy: -69.999 bonds (distance) P-C4' energy: -69.180 flat angles C4'-P-C4' energy: -82.341 flat angles P-C4'-P energy: -56.634 tors. eta vs tors. theta energy: -111.327 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1149.095303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.095303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.675237 (E_RNA) where: Base-Base interactions energy: -789.832 where: short stacking energy: -325.610 Base-Backbone interact. energy: -2.864 local terms energy: -356.979454 where: bonds (distance) C4'-P energy: -60.231 bonds (distance) P-C4' energy: -70.000 flat angles C4'-P-C4' energy: -74.111 flat angles P-C4'-P energy: -60.833 tors. eta vs tors. theta energy: -91.804 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1132.546297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.546297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.864075 (E_RNA) where: Base-Base interactions energy: -784.549 where: short stacking energy: -333.047 Base-Backbone interact. energy: -0.745 local terms energy: -351.570593 where: bonds (distance) C4'-P energy: -68.879 bonds (distance) P-C4' energy: -59.533 flat angles C4'-P-C4' energy: -70.838 flat angles P-C4'-P energy: -52.373 tors. eta vs tors. theta energy: -99.948 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1046.493128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.493128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.415269 (E_RNA) where: Base-Base interactions energy: -712.632 where: short stacking energy: -304.307 Base-Backbone interact. energy: -0.986 local terms energy: -333.798185 where: bonds (distance) C4'-P energy: -61.218 bonds (distance) P-C4' energy: -58.748 flat angles C4'-P-C4' energy: -71.166 flat angles P-C4'-P energy: -58.957 tors. eta vs tors. theta energy: -83.710 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1015.790577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.790577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.865990 (E_RNA) where: Base-Base interactions energy: -687.244 where: short stacking energy: -284.374 Base-Backbone interact. energy: -0.999 local terms energy: -329.622133 where: bonds (distance) C4'-P energy: -61.593 bonds (distance) P-C4' energy: -64.856 flat angles C4'-P-C4' energy: -71.176 flat angles P-C4'-P energy: -54.681 tors. eta vs tors. theta energy: -77.316 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -934.626699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.626699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.202541 (E_RNA) where: Base-Base interactions energy: -605.133 where: short stacking energy: -263.653 Base-Backbone interact. energy: -1.465 local terms energy: -329.604435 where: bonds (distance) C4'-P energy: -59.594 bonds (distance) P-C4' energy: -71.496 flat angles C4'-P-C4' energy: -71.209 flat angles P-C4'-P energy: -50.331 tors. eta vs tors. theta energy: -76.975 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -888.304445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.304445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.728422 (E_RNA) where: Base-Base interactions energy: -596.271 where: short stacking energy: -265.876 Base-Backbone interact. energy: 0.076 local terms energy: -298.532744 where: bonds (distance) C4'-P energy: -61.383 bonds (distance) P-C4' energy: -67.736 flat angles C4'-P-C4' energy: -58.568 flat angles P-C4'-P energy: -40.883 tors. eta vs tors. theta energy: -69.963 Dist. restrs. and SS energy: 6.424 (S_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: 189 Temperature: 1.250000 Total energy: -796.032091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.032091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.941017 (E_RNA) where: Base-Base interactions energy: -528.845 where: short stacking energy: -229.246 Base-Backbone interact. energy: -2.237 local terms energy: -266.859322 where: bonds (distance) C4'-P energy: -65.771 bonds (distance) P-C4' energy: -52.328 flat angles C4'-P-C4' energy: -59.336 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -55.628 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -762.796479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.796479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.215785 (E_RNA) where: Base-Base interactions energy: -494.127 where: short stacking energy: -212.755 Base-Backbone interact. energy: 1.284 local terms energy: -271.373090 where: bonds (distance) C4'-P energy: -59.964 bonds (distance) P-C4' energy: -58.670 flat angles C4'-P-C4' energy: -63.761 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 1.419 (S_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: 189 Temperature: 1.350000 Total energy: -707.862602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.862602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.500873 (E_RNA) where: Base-Base interactions energy: -475.970 where: short stacking energy: -210.911 Base-Backbone interact. energy: 1.022 local terms energy: -242.553463 where: bonds (distance) C4'-P energy: -54.372 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -56.319 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -54.081 Dist. restrs. and SS energy: 9.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1236.366688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.366688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.578650 (E_RNA) where: Base-Base interactions energy: -851.414 where: short stacking energy: -354.637 Base-Backbone interact. energy: -1.274 local terms energy: -383.890614 where: bonds (distance) C4'-P energy: -67.716 bonds (distance) P-C4' energy: -75.485 flat angles C4'-P-C4' energy: -84.545 flat angles P-C4'-P energy: -54.521 tors. eta vs tors. theta energy: -101.624 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1127.600048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.600048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.605322 (E_RNA) where: Base-Base interactions energy: -780.570 where: short stacking energy: -308.485 Base-Backbone interact. energy: -2.029 local terms energy: -346.005905 where: bonds (distance) C4'-P energy: -70.749 bonds (distance) P-C4' energy: -75.692 flat angles C4'-P-C4' energy: -69.988 flat angles P-C4'-P energy: -48.360 tors. eta vs tors. theta energy: -81.217 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1132.031524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.031524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.822465 (E_RNA) where: Base-Base interactions energy: -792.261 where: short stacking energy: -329.170 Base-Backbone interact. energy: -1.066 local terms energy: -345.494798 where: bonds (distance) C4'-P energy: -59.218 bonds (distance) P-C4' energy: -69.050 flat angles C4'-P-C4' energy: -76.307 flat angles P-C4'-P energy: -47.550 tors. eta vs tors. theta energy: -93.369 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1009.667072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.667072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.835609 (E_RNA) where: Base-Base interactions energy: -685.499 where: short stacking energy: -294.768 Base-Backbone interact. energy: -1.625 local terms energy: -328.710739 where: bonds (distance) C4'-P energy: -59.758 bonds (distance) P-C4' energy: -69.214 flat angles C4'-P-C4' energy: -68.037 flat angles P-C4'-P energy: -45.915 tors. eta vs tors. theta energy: -85.786 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -969.601884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.601884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.720860 (E_RNA) where: Base-Base interactions energy: -655.711 where: short stacking energy: -297.677 Base-Backbone interact. energy: -0.859 local terms energy: -318.150767 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -67.584 flat angles C4'-P-C4' energy: -80.042 flat angles P-C4'-P energy: -43.273 tors. eta vs tors. theta energy: -76.849 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -933.537160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.537160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.515816 (E_RNA) where: Base-Base interactions energy: -622.722 where: short stacking energy: -280.544 Base-Backbone interact. energy: -1.373 local terms energy: -310.420385 where: bonds (distance) C4'-P energy: -60.948 bonds (distance) P-C4' energy: -59.839 flat angles C4'-P-C4' energy: -63.877 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -87.031 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -884.203383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.203383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.845046 (E_RNA) where: Base-Base interactions energy: -607.645 where: short stacking energy: -248.546 Base-Backbone interact. energy: -0.840 local terms energy: -282.359613 where: bonds (distance) C4'-P energy: -57.132 bonds (distance) P-C4' energy: -59.572 flat angles C4'-P-C4' energy: -68.667 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -60.921 Dist. restrs. and SS energy: 6.642 (S_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: -733.015434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.015434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.099008 (E_RNA) where: Base-Base interactions energy: -473.856 where: short stacking energy: -207.876 Base-Backbone interact. energy: 0.049 local terms energy: -260.292026 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -41.339 tors. eta vs tors. theta energy: -53.095 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -790.441888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.441888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.931904 (E_RNA) where: Base-Base interactions energy: -532.503 where: short stacking energy: -240.245 Base-Backbone interact. energy: -0.931 local terms energy: -257.497616 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -58.222 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -66.481 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -657.041070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.041070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.126065 (E_RNA) where: Base-Base interactions energy: -417.848 where: short stacking energy: -183.896 Base-Backbone interact. energy: 5.539 local terms energy: -250.816352 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -62.156 flat angles C4'-P-C4' energy: -62.491 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1251.330176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.330176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.295446 (E_RNA) where: Base-Base interactions energy: -885.290 where: short stacking energy: -363.445 Base-Backbone interact. energy: -0.543 local terms energy: -366.462682 where: bonds (distance) C4'-P energy: -66.374 bonds (distance) P-C4' energy: -59.768 flat angles C4'-P-C4' energy: -80.685 flat angles P-C4'-P energy: -49.149 tors. eta vs tors. theta energy: -110.488 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1170.159295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.159295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.218371 (E_RNA) where: Base-Base interactions energy: -806.608 where: short stacking energy: -348.947 Base-Backbone interact. energy: -1.143 local terms energy: -366.467279 where: bonds (distance) C4'-P energy: -72.543 bonds (distance) P-C4' energy: -63.025 flat angles C4'-P-C4' energy: -76.289 flat angles P-C4'-P energy: -50.929 tors. eta vs tors. theta energy: -103.682 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1123.916880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.916880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.139899 (E_RNA) where: Base-Base interactions energy: -784.359 where: short stacking energy: -333.981 Base-Backbone interact. energy: -1.648 local terms energy: -339.133507 where: bonds (distance) C4'-P energy: -57.252 bonds (distance) P-C4' energy: -65.928 flat angles C4'-P-C4' energy: -75.410 flat angles P-C4'-P energy: -45.263 tors. eta vs tors. theta energy: -95.281 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -995.017458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.017458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.368620 (E_RNA) where: Base-Base interactions energy: -675.227 where: short stacking energy: -299.491 Base-Backbone interact. energy: 1.052 local terms energy: -322.193455 where: bonds (distance) C4'-P energy: -56.040 bonds (distance) P-C4' energy: -58.085 flat angles C4'-P-C4' energy: -80.674 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -83.548 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -961.161268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.161268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.586447 (E_RNA) where: Base-Base interactions energy: -660.177 where: short stacking energy: -277.512 Base-Backbone interact. energy: -1.484 local terms energy: -307.925686 where: bonds (distance) C4'-P energy: -61.417 bonds (distance) P-C4' energy: -64.539 flat angles C4'-P-C4' energy: -59.681 flat angles P-C4'-P energy: -50.735 tors. eta vs tors. theta energy: -71.553 Dist. restrs. and SS energy: 8.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -900.100926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.100926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.063901 (E_RNA) where: Base-Base interactions energy: -598.776 where: short stacking energy: -271.822 Base-Backbone interact. energy: 2.652 local terms energy: -304.940168 where: bonds (distance) C4'-P energy: -69.033 bonds (distance) P-C4' energy: -67.330 flat angles C4'-P-C4' energy: -63.461 flat angles P-C4'-P energy: -41.492 tors. eta vs tors. theta energy: -63.624 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -880.826813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.826813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.125601 (E_RNA) where: Base-Base interactions energy: -601.213 where: short stacking energy: -261.072 Base-Backbone interact. energy: -1.212 local terms energy: -285.700411 where: bonds (distance) C4'-P energy: -54.204 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -68.855 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -78.926 Dist. restrs. and SS energy: 7.299 (S_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: -813.859762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.859762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.054302 (E_RNA) where: Base-Base interactions energy: -543.000 where: short stacking energy: -239.903 Base-Backbone interact. energy: 1.184 local terms energy: -275.237821 where: bonds (distance) C4'-P energy: -67.012 bonds (distance) P-C4' energy: -64.339 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -54.756 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -753.423577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.423577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.013907 (E_RNA) where: Base-Base interactions energy: -521.672 where: short stacking energy: -205.824 Base-Backbone interact. energy: -0.243 local terms energy: -234.099385 where: bonds (distance) C4'-P energy: -52.134 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -50.620 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 2.590 (S_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: 191 Temperature: 1.350000 Total energy: -702.321114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.321114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.442632 (E_RNA) where: Base-Base interactions energy: -447.759 where: short stacking energy: -201.424 Base-Backbone interact. energy: -0.283 local terms energy: -257.400628 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -66.908 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -43.969 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1240.450499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.450499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.846846 (E_RNA) where: Base-Base interactions energy: -855.987 where: short stacking energy: -350.339 Base-Backbone interact. energy: -1.626 local terms energy: -384.233641 where: bonds (distance) C4'-P energy: -71.115 bonds (distance) P-C4' energy: -67.134 flat angles C4'-P-C4' energy: -79.247 flat angles P-C4'-P energy: -56.612 tors. eta vs tors. theta energy: -110.125 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1166.364570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.364570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.662380 (E_RNA) where: Base-Base interactions energy: -812.554 where: short stacking energy: -341.953 Base-Backbone interact. energy: -0.690 local terms energy: -356.418006 where: bonds (distance) C4'-P energy: -65.596 bonds (distance) P-C4' energy: -69.506 flat angles C4'-P-C4' energy: -73.542 flat angles P-C4'-P energy: -46.947 tors. eta vs tors. theta energy: -100.826 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1104.756742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.756742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.563395 (E_RNA) where: Base-Base interactions energy: -779.370 where: short stacking energy: -308.485 Base-Backbone interact. energy: -1.884 local terms energy: -324.309865 where: bonds (distance) C4'-P energy: -61.787 bonds (distance) P-C4' energy: -70.685 flat angles C4'-P-C4' energy: -72.990 flat angles P-C4'-P energy: -44.302 tors. eta vs tors. theta energy: -74.546 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -994.783140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.783140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.200627 (E_RNA) where: Base-Base interactions energy: -705.869 where: short stacking energy: -290.242 Base-Backbone interact. energy: -0.775 local terms energy: -289.556726 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -57.097 flat angles C4'-P-C4' energy: -72.731 flat angles P-C4'-P energy: -42.313 tors. eta vs tors. theta energy: -72.578 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -993.243591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.243591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.003473 (E_RNA) where: Base-Base interactions energy: -696.011 where: short stacking energy: -300.326 Base-Backbone interact. energy: -1.503 local terms energy: -301.490117 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -56.485 flat angles C4'-P-C4' energy: -62.983 flat angles P-C4'-P energy: -43.270 tors. eta vs tors. theta energy: -82.370 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -923.988116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.988116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.565488 (E_RNA) where: Base-Base interactions energy: -608.690 where: short stacking energy: -261.691 Base-Backbone interact. energy: -0.672 local terms energy: -316.203620 where: bonds (distance) C4'-P energy: -64.025 bonds (distance) P-C4' energy: -62.703 flat angles C4'-P-C4' energy: -73.240 flat angles P-C4'-P energy: -45.200 tors. eta vs tors. theta energy: -71.036 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -866.869609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.869609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.327020 (E_RNA) where: Base-Base interactions energy: -574.619 where: short stacking energy: -246.604 Base-Backbone interact. energy: -0.820 local terms energy: -293.887767 where: bonds (distance) C4'-P energy: -66.634 bonds (distance) P-C4' energy: -60.308 flat angles C4'-P-C4' energy: -66.323 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -60.875 Dist. restrs. and SS energy: 2.457 (S_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: 192 Temperature: 1.250000 Total energy: -770.721985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.721985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.838813 (E_RNA) where: Base-Base interactions energy: -515.612 where: short stacking energy: -231.530 Base-Backbone interact. energy: 2.668 local terms energy: -259.894508 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -63.402 flat angles C4'-P-C4' energy: -66.936 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 2.117 (S_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: 192 Temperature: 1.300000 Total energy: -779.934080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.934080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.611721 (E_RNA) where: Base-Base interactions energy: -543.855 where: short stacking energy: -222.755 Base-Backbone interact. energy: -0.382 local terms energy: -237.374702 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -56.595 flat angles P-C4'-P energy: -42.928 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 1.678 (S_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: 192 Temperature: 1.350000 Total energy: -693.969180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.969180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.921117 (E_RNA) where: Base-Base interactions energy: -446.845 where: short stacking energy: -214.380 Base-Backbone interact. energy: -1.643 local terms energy: -249.432990 where: bonds (distance) C4'-P energy: -57.330 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -62.074 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1248.703581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.703581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.598192 (E_RNA) where: Base-Base interactions energy: -870.129 where: short stacking energy: -361.107 Base-Backbone interact. energy: -1.223 local terms energy: -378.246108 where: bonds (distance) C4'-P energy: -71.006 bonds (distance) P-C4' energy: -64.083 flat angles C4'-P-C4' energy: -78.551 flat angles P-C4'-P energy: -63.315 tors. eta vs tors. theta energy: -101.292 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1159.658161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.658161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.880053 (E_RNA) where: Base-Base interactions energy: -808.172 where: short stacking energy: -352.412 Base-Backbone interact. energy: 0.720 local terms energy: -356.428286 where: bonds (distance) C4'-P energy: -62.983 bonds (distance) P-C4' energy: -61.234 flat angles C4'-P-C4' energy: -70.295 flat angles P-C4'-P energy: -53.811 tors. eta vs tors. theta energy: -108.105 Dist. restrs. and SS energy: 4.222 (S_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: -1117.322343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.322343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.830337 (E_RNA) where: Base-Base interactions energy: -773.067 where: short stacking energy: -299.397 Base-Backbone interact. energy: 0.685 local terms energy: -348.447520 where: bonds (distance) C4'-P energy: -63.904 bonds (distance) P-C4' energy: -71.735 flat angles C4'-P-C4' energy: -73.011 flat angles P-C4'-P energy: -49.788 tors. eta vs tors. theta energy: -90.010 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. 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: -1032.739666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.739666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.047462 (E_RNA) where: Base-Base interactions energy: -676.635 where: short stacking energy: -311.548 Base-Backbone interact. energy: 0.953 local terms energy: -358.365060 where: bonds (distance) C4'-P energy: -75.396 bonds (distance) P-C4' energy: -62.474 flat angles C4'-P-C4' energy: -76.451 flat angles P-C4'-P energy: -59.453 tors. eta vs tors. theta energy: -84.591 Dist. restrs. and SS energy: 1.308 (S_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: 193 Temperature: 1.100000 Total energy: -985.782889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.782889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.213555 (E_RNA) where: Base-Base interactions energy: -655.438 where: short stacking energy: -291.951 Base-Backbone interact. energy: 3.900 local terms energy: -336.675463 where: bonds (distance) C4'-P energy: -68.062 bonds (distance) P-C4' energy: -69.275 flat angles C4'-P-C4' energy: -67.160 flat angles P-C4'-P energy: -43.710 tors. eta vs tors. theta energy: -88.468 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -896.297751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.297751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.203637 (E_RNA) where: Base-Base interactions energy: -611.679 where: short stacking energy: -262.632 Base-Backbone interact. energy: -0.042 local terms energy: -291.482582 where: bonds (distance) C4'-P energy: -62.986 bonds (distance) P-C4' energy: -58.938 flat angles C4'-P-C4' energy: -68.097 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -62.913 Dist. restrs. and SS energy: 6.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -840.107449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.107449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.368072 (E_RNA) where: Base-Base interactions energy: -567.502 where: short stacking energy: -231.289 Base-Backbone interact. energy: -0.196 local terms energy: -273.669634 where: bonds (distance) C4'-P energy: -61.500 bonds (distance) P-C4' energy: -61.474 flat angles C4'-P-C4' energy: -58.925 flat angles P-C4'-P energy: -43.849 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 1.261 (S_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: 193 Temperature: 1.250000 Total energy: -841.746945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.746945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.284713 (E_RNA) where: Base-Base interactions energy: -564.836 where: short stacking energy: -239.648 Base-Backbone interact. energy: 0.116 local terms energy: -279.564756 where: bonds (distance) C4'-P energy: -67.831 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -64.734 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -53.404 Dist. restrs. and SS energy: 2.538 (S_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: 193 Temperature: 1.300000 Total energy: -794.066031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.066031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.448611 (E_RNA) where: Base-Base interactions energy: -545.162 where: short stacking energy: -227.342 Base-Backbone interact. energy: -2.166 local terms energy: -249.120196 where: bonds (distance) C4'-P energy: -57.602 bonds (distance) P-C4' energy: -56.618 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -56.831 Dist. restrs. and SS energy: 2.383 (S_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: 193 Temperature: 1.350000 Total energy: -693.713519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.713519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.406233 (E_RNA) where: Base-Base interactions energy: -454.437 where: short stacking energy: -195.192 Base-Backbone interact. energy: -1.849 local terms energy: -242.120944 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -57.061 flat angles C4'-P-C4' energy: -58.606 flat angles P-C4'-P energy: -48.269 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1252.917903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.917903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.245228 (E_RNA) where: Base-Base interactions energy: -869.758 where: short stacking energy: -341.282 Base-Backbone interact. energy: -4.635 local terms energy: -378.852649 where: bonds (distance) C4'-P energy: -69.572 bonds (distance) P-C4' energy: -71.493 flat angles C4'-P-C4' energy: -77.103 flat angles P-C4'-P energy: -53.016 tors. eta vs tors. theta energy: -107.668 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. 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: -1185.730889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.730889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.634414 (E_RNA) where: Base-Base interactions energy: -813.442 where: short stacking energy: -342.572 Base-Backbone interact. energy: -1.527 local terms energy: -372.665057 where: bonds (distance) C4'-P energy: -72.255 bonds (distance) P-C4' energy: -60.498 flat angles C4'-P-C4' energy: -72.682 flat angles P-C4'-P energy: -60.373 tors. eta vs tors. theta energy: -106.857 Dist. restrs. and SS energy: 1.904 (S_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: -1090.948500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.948500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.276453 (E_RNA) where: Base-Base interactions energy: -755.256 where: short stacking energy: -311.063 Base-Backbone interact. energy: 0.374 local terms energy: -337.394692 where: bonds (distance) C4'-P energy: -63.926 bonds (distance) P-C4' energy: -68.760 flat angles C4'-P-C4' energy: -67.935 flat angles P-C4'-P energy: -52.906 tors. eta vs tors. theta energy: -83.868 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. 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: -1027.652129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.652129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.231443 (E_RNA) where: Base-Base interactions energy: -695.263 where: short stacking energy: -305.049 Base-Backbone interact. energy: -1.129 local terms energy: -331.839891 where: bonds (distance) C4'-P energy: -63.305 bonds (distance) P-C4' energy: -60.172 flat angles C4'-P-C4' energy: -67.790 flat angles P-C4'-P energy: -46.448 tors. eta vs tors. theta energy: -94.125 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -987.878556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.878556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.474022 (E_RNA) where: Base-Base interactions energy: -685.926 where: short stacking energy: -283.509 Base-Backbone interact. energy: -1.267 local terms energy: -301.280644 where: bonds (distance) C4'-P energy: -62.952 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -67.994 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -73.848 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -931.936287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.936287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.296668 (E_RNA) where: Base-Base interactions energy: -633.849 where: short stacking energy: -272.933 Base-Backbone interact. energy: 0.058 local terms energy: -300.506068 where: bonds (distance) C4'-P energy: -63.089 bonds (distance) P-C4' energy: -64.920 flat angles C4'-P-C4' energy: -64.663 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -71.662 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -864.292002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.292002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.018141 (E_RNA) where: Base-Base interactions energy: -566.109 where: short stacking energy: -248.547 Base-Backbone interact. energy: -1.954 local terms energy: -297.955441 where: bonds (distance) C4'-P energy: -57.737 bonds (distance) P-C4' energy: -71.419 flat angles C4'-P-C4' energy: -66.279 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -70.072 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -814.333650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.333650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.980012 (E_RNA) where: Base-Base interactions energy: -545.978 where: short stacking energy: -240.795 Base-Backbone interact. energy: 10.529 local terms energy: -284.530507 where: bonds (distance) C4'-P energy: -57.741 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -68.325 flat angles P-C4'-P energy: -43.308 tors. eta vs tors. theta energy: -61.919 Dist. restrs. and SS energy: 5.646 (S_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: 194 Temperature: 1.300000 Total energy: -734.047614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.047614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.047499 (E_RNA) where: Base-Base interactions energy: -483.640 where: short stacking energy: -224.531 Base-Backbone interact. energy: -1.795 local terms energy: -250.611857 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -58.501 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 2.000 (S_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: 194 Temperature: 1.350000 Total energy: -755.437820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.437820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.571265 (E_RNA) where: Base-Base interactions energy: -496.961 where: short stacking energy: -221.901 Base-Backbone interact. energy: -1.962 local terms energy: -257.648389 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -64.203 flat angles C4'-P-C4' energy: -61.013 flat angles P-C4'-P energy: -40.034 tors. eta vs tors. theta energy: -54.048 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1229.017013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.017013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.307528 (E_RNA) where: Base-Base interactions energy: -843.277 where: short stacking energy: -338.766 Base-Backbone interact. energy: -1.702 local terms energy: -384.328652 where: bonds (distance) C4'-P energy: -70.717 bonds (distance) P-C4' energy: -77.157 flat angles C4'-P-C4' energy: -78.178 flat angles P-C4'-P energy: -54.104 tors. eta vs tors. theta energy: -104.173 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1174.199113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.199113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.590921 (E_RNA) where: Base-Base interactions energy: -809.227 where: short stacking energy: -354.354 Base-Backbone interact. energy: -1.796 local terms energy: -366.567322 where: bonds (distance) C4'-P energy: -66.771 bonds (distance) P-C4' energy: -68.424 flat angles C4'-P-C4' energy: -73.990 flat angles P-C4'-P energy: -58.594 tors. eta vs tors. theta energy: -98.788 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1092.540942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.540942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.308556 (E_RNA) where: Base-Base interactions energy: -763.532 where: short stacking energy: -314.823 Base-Backbone interact. energy: -0.895 local terms energy: -329.881499 where: bonds (distance) C4'-P energy: -62.173 bonds (distance) P-C4' energy: -61.992 flat angles C4'-P-C4' energy: -74.413 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -90.212 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1007.751117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.751117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.869629 (E_RNA) where: Base-Base interactions energy: -697.495 where: short stacking energy: -281.575 Base-Backbone interact. energy: 0.476 local terms energy: -311.850481 where: bonds (distance) C4'-P energy: -60.151 bonds (distance) P-C4' energy: -56.453 flat angles C4'-P-C4' energy: -69.750 flat angles P-C4'-P energy: -45.543 tors. eta vs tors. theta energy: -79.954 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -958.636835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.636835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.675367 (E_RNA) where: Base-Base interactions energy: -668.827 where: short stacking energy: -295.386 Base-Backbone interact. energy: 3.799 local terms energy: -294.647210 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -54.621 flat angles C4'-P-C4' energy: -65.929 flat angles P-C4'-P energy: -42.326 tors. eta vs tors. theta energy: -83.151 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -913.856935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.856935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.100181 (E_RNA) where: Base-Base interactions energy: -621.573 where: short stacking energy: -263.490 Base-Backbone interact. energy: -1.781 local terms energy: -293.746148 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -65.004 flat angles C4'-P-C4' energy: -62.592 flat angles P-C4'-P energy: -58.112 tors. eta vs tors. theta energy: -69.261 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -837.747161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.747161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.603084 (E_RNA) where: Base-Base interactions energy: -554.749 where: short stacking energy: -230.603 Base-Backbone interact. energy: -3.334 local terms energy: -281.519573 where: bonds (distance) C4'-P energy: -61.099 bonds (distance) P-C4' energy: -63.889 flat angles C4'-P-C4' energy: -57.293 flat angles P-C4'-P energy: -43.618 tors. eta vs tors. theta energy: -55.621 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -790.489508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.489508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.487028 (E_RNA) where: Base-Base interactions energy: -534.640 where: short stacking energy: -221.712 Base-Backbone interact. energy: -1.107 local terms energy: -259.740513 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -61.135 flat angles P-C4'-P energy: -45.640 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 4.998 (S_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: 195 Temperature: 1.300000 Total energy: -727.038204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.038204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.592953 (E_RNA) where: Base-Base interactions energy: -482.088 where: short stacking energy: -203.150 Base-Backbone interact. energy: 2.097 local terms energy: -249.602026 where: bonds (distance) C4'-P energy: -54.195 bonds (distance) P-C4' energy: -61.752 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 2.555 (S_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: 195 Temperature: 1.350000 Total energy: -759.199308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.199308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.372570 (E_RNA) where: Base-Base interactions energy: -516.793 where: short stacking energy: -216.049 Base-Backbone interact. energy: -0.950 local terms energy: -246.629537 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -60.920 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -57.415 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1205.775959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.775959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.073746 (E_RNA) where: Base-Base interactions energy: -829.608 where: short stacking energy: -364.752 Base-Backbone interact. energy: -1.253 local terms energy: -379.212812 where: bonds (distance) C4'-P energy: -68.990 bonds (distance) P-C4' energy: -79.589 flat angles C4'-P-C4' energy: -78.239 flat angles P-C4'-P energy: -51.795 tors. eta vs tors. theta energy: -100.599 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1201.300519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.300519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.274279 (E_RNA) where: Base-Base interactions energy: -850.497 where: short stacking energy: -343.716 Base-Backbone interact. energy: -2.316 local terms energy: -350.461422 where: bonds (distance) C4'-P energy: -59.712 bonds (distance) P-C4' energy: -64.803 flat angles C4'-P-C4' energy: -73.245 flat angles P-C4'-P energy: -47.628 tors. eta vs tors. theta energy: -105.073 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1118.355874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.355874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.028434 (E_RNA) where: Base-Base interactions energy: -761.469 where: short stacking energy: -305.041 Base-Backbone interact. energy: -1.127 local terms energy: -356.431485 where: bonds (distance) C4'-P energy: -79.895 bonds (distance) P-C4' energy: -65.483 flat angles C4'-P-C4' energy: -72.002 flat angles P-C4'-P energy: -53.166 tors. eta vs tors. theta energy: -85.885 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1033.884697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.884697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.174255 (E_RNA) where: Base-Base interactions energy: -708.882 where: short stacking energy: -305.312 Base-Backbone interact. energy: -1.803 local terms energy: -324.489351 where: bonds (distance) C4'-P energy: -56.733 bonds (distance) P-C4' energy: -59.709 flat angles C4'-P-C4' energy: -75.245 flat angles P-C4'-P energy: -48.090 tors. eta vs tors. theta energy: -84.711 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -979.397000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.397000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.547654 (E_RNA) where: Base-Base interactions energy: -658.876 where: short stacking energy: -286.744 Base-Backbone interact. energy: -3.306 local terms energy: -320.365741 where: bonds (distance) C4'-P energy: -63.749 bonds (distance) P-C4' energy: -61.366 flat angles C4'-P-C4' energy: -71.231 flat angles P-C4'-P energy: -46.368 tors. eta vs tors. theta energy: -77.651 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -907.934537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.934537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.360536 (E_RNA) where: Base-Base interactions energy: -606.074 where: short stacking energy: -263.291 Base-Backbone interact. energy: -2.877 local terms energy: -302.409957 where: bonds (distance) C4'-P energy: -56.172 bonds (distance) P-C4' energy: -70.289 flat angles C4'-P-C4' energy: -64.296 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -71.372 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -841.411299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.411299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.987899 (E_RNA) where: Base-Base interactions energy: -564.687 where: short stacking energy: -245.113 Base-Backbone interact. energy: -0.710 local terms energy: -276.590122 where: bonds (distance) C4'-P energy: -62.152 bonds (distance) P-C4' energy: -56.396 flat angles C4'-P-C4' energy: -66.226 flat angles P-C4'-P energy: -41.742 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -795.667130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.667130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.555225 (E_RNA) where: Base-Base interactions energy: -525.070 where: short stacking energy: -231.639 Base-Backbone interact. energy: 0.804 local terms energy: -272.289611 where: bonds (distance) C4'-P energy: -64.043 bonds (distance) P-C4' energy: -61.162 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -54.243 Dist. restrs. and SS energy: 0.888 (S_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: 196 Temperature: 1.300000 Total energy: -747.825190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.825190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.727672 (E_RNA) where: Base-Base interactions energy: -505.314 where: short stacking energy: -210.017 Base-Backbone interact. energy: 0.731 local terms energy: -246.144759 where: bonds (distance) C4'-P energy: -58.553 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -52.789 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -789.871057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.871057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.846791 (E_RNA) where: Base-Base interactions energy: -519.521 where: short stacking energy: -216.066 Base-Backbone interact. energy: -0.577 local terms energy: -272.749077 where: bonds (distance) C4'-P energy: -57.176 bonds (distance) P-C4' energy: -58.812 flat angles C4'-P-C4' energy: -58.876 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -55.997 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1222.644699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.644699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.413518 (E_RNA) where: Base-Base interactions energy: -840.025 where: short stacking energy: -341.865 Base-Backbone interact. energy: -1.860 local terms energy: -382.527876 where: bonds (distance) C4'-P energy: -72.028 bonds (distance) P-C4' energy: -71.654 flat angles C4'-P-C4' energy: -76.335 flat angles P-C4'-P energy: -52.577 tors. eta vs tors. theta energy: -109.934 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1204.477958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.477958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.780034 (E_RNA) where: Base-Base interactions energy: -839.930 where: short stacking energy: -328.127 Base-Backbone interact. energy: -2.445 local terms energy: -363.405030 where: bonds (distance) C4'-P energy: -65.433 bonds (distance) P-C4' energy: -64.015 flat angles C4'-P-C4' energy: -77.626 flat angles P-C4'-P energy: -60.393 tors. eta vs tors. theta energy: -95.938 Dist. restrs. and SS energy: 1.302 (S_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: -1114.229935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.229935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.875345 (E_RNA) where: Base-Base interactions energy: -780.656 where: short stacking energy: -316.626 Base-Backbone interact. energy: -1.726 local terms energy: -332.493589 where: bonds (distance) C4'-P energy: -62.083 bonds (distance) P-C4' energy: -61.886 flat angles C4'-P-C4' energy: -75.666 flat angles P-C4'-P energy: -44.477 tors. eta vs tors. theta energy: -88.382 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1035.250149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.250149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.959912 (E_RNA) where: Base-Base interactions energy: -714.542 where: short stacking energy: -297.243 Base-Backbone interact. energy: -1.349 local terms energy: -322.068298 where: bonds (distance) C4'-P energy: -60.356 bonds (distance) P-C4' energy: -65.011 flat angles C4'-P-C4' energy: -71.821 flat angles P-C4'-P energy: -45.105 tors. eta vs tors. theta energy: -79.775 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -954.380864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.380864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.433774 (E_RNA) where: Base-Base interactions energy: -637.799 where: short stacking energy: -266.946 Base-Backbone interact. energy: -1.089 local terms energy: -316.546337 where: bonds (distance) C4'-P energy: -59.107 bonds (distance) P-C4' energy: -69.218 flat angles C4'-P-C4' energy: -70.252 flat angles P-C4'-P energy: -46.421 tors. eta vs tors. theta energy: -71.548 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -945.245477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.245477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.636973 (E_RNA) where: Base-Base interactions energy: -641.194 where: short stacking energy: -289.273 Base-Backbone interact. energy: -1.015 local terms energy: -306.428251 where: bonds (distance) C4'-P energy: -58.552 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -60.958 flat angles P-C4'-P energy: -51.172 tors. eta vs tors. theta energy: -86.509 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -893.222542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.222542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.764784 (E_RNA) where: Base-Base interactions energy: -593.990 where: short stacking energy: -245.545 Base-Backbone interact. energy: 3.380 local terms energy: -309.154508 where: bonds (distance) C4'-P energy: -63.182 bonds (distance) P-C4' energy: -67.740 flat angles C4'-P-C4' energy: -54.744 flat angles P-C4'-P energy: -52.259 tors. eta vs tors. theta energy: -71.230 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -792.566877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.566877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.169607 (E_RNA) where: Base-Base interactions energy: -524.736 where: short stacking energy: -201.470 Base-Backbone interact. energy: 0.122 local terms energy: -268.555593 where: bonds (distance) C4'-P energy: -55.800 bonds (distance) P-C4' energy: -59.779 flat angles C4'-P-C4' energy: -69.842 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.603 (S_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: 197 Temperature: 1.300000 Total energy: -725.299880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.299880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.298997 (E_RNA) where: Base-Base interactions energy: -478.201 where: short stacking energy: -198.668 Base-Backbone interact. energy: 0.382 local terms energy: -252.479481 where: bonds (distance) C4'-P energy: -60.587 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -43.933 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -747.293870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.293870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.634204 (E_RNA) where: Base-Base interactions energy: -500.744 where: short stacking energy: -203.893 Base-Backbone interact. energy: 0.286 local terms energy: -249.176876 where: bonds (distance) C4'-P energy: -56.962 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -62.585 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1223.067570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.067570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.347630 (E_RNA) where: Base-Base interactions energy: -837.823 where: short stacking energy: -360.288 Base-Backbone interact. energy: -1.576 local terms energy: -384.947811 where: bonds (distance) C4'-P energy: -66.105 bonds (distance) P-C4' energy: -73.441 flat angles C4'-P-C4' energy: -83.738 flat angles P-C4'-P energy: -52.636 tors. eta vs tors. theta energy: -109.028 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1201.501919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.501919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.234555 (E_RNA) where: Base-Base interactions energy: -839.071 where: short stacking energy: -347.752 Base-Backbone interact. energy: 1.255 local terms energy: -365.418227 where: bonds (distance) C4'-P energy: -66.496 bonds (distance) P-C4' energy: -70.970 flat angles C4'-P-C4' energy: -78.065 flat angles P-C4'-P energy: -53.194 tors. eta vs tors. theta energy: -96.693 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1113.194619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.194619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.384259 (E_RNA) where: Base-Base interactions energy: -767.207 where: short stacking energy: -305.680 Base-Backbone interact. energy: 1.464 local terms energy: -352.641368 where: bonds (distance) C4'-P energy: -64.564 bonds (distance) P-C4' energy: -69.420 flat angles C4'-P-C4' energy: -80.201 flat angles P-C4'-P energy: -46.047 tors. eta vs tors. theta energy: -92.411 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1035.976793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.976793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.707363 (E_RNA) where: Base-Base interactions energy: -689.561 where: short stacking energy: -317.863 Base-Backbone interact. energy: 2.092 local terms energy: -354.238405 where: bonds (distance) C4'-P energy: -64.227 bonds (distance) P-C4' energy: -64.588 flat angles C4'-P-C4' energy: -79.457 flat angles P-C4'-P energy: -50.439 tors. eta vs tors. theta energy: -95.528 Dist. restrs. and SS energy: 5.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -959.891618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.891618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.772201 (E_RNA) where: Base-Base interactions energy: -644.130 where: short stacking energy: -262.082 Base-Backbone interact. energy: -2.036 local terms energy: -314.606129 where: bonds (distance) C4'-P energy: -68.096 bonds (distance) P-C4' energy: -66.118 flat angles C4'-P-C4' energy: -64.610 flat angles P-C4'-P energy: -48.292 tors. eta vs tors. theta energy: -67.490 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -936.834600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.834600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.525084 (E_RNA) where: Base-Base interactions energy: -605.493 where: short stacking energy: -275.917 Base-Backbone interact. energy: -0.922 local terms energy: -338.110801 where: bonds (distance) C4'-P energy: -63.609 bonds (distance) P-C4' energy: -69.176 flat angles C4'-P-C4' energy: -70.489 flat angles P-C4'-P energy: -48.303 tors. eta vs tors. theta energy: -86.534 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -880.698563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.698563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.072192 (E_RNA) where: Base-Base interactions energy: -594.862 where: short stacking energy: -241.043 Base-Backbone interact. energy: 0.119 local terms energy: -291.329076 where: bonds (distance) C4'-P energy: -63.843 bonds (distance) P-C4' energy: -56.085 flat angles C4'-P-C4' energy: -67.456 flat angles P-C4'-P energy: -40.336 tors. eta vs tors. theta energy: -63.610 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -808.477533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.477533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.392505 (E_RNA) where: Base-Base interactions energy: -528.325 where: short stacking energy: -221.076 Base-Backbone interact. energy: -0.280 local terms energy: -280.787393 where: bonds (distance) C4'-P energy: -55.823 bonds (distance) P-C4' energy: -67.080 flat angles C4'-P-C4' energy: -58.958 flat angles P-C4'-P energy: -37.734 tors. eta vs tors. theta energy: -61.192 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -811.364630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.364630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.014118 (E_RNA) where: Base-Base interactions energy: -548.019 where: short stacking energy: -235.459 Base-Backbone interact. energy: -0.512 local terms energy: -264.483144 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -63.742 flat angles C4'-P-C4' energy: -65.429 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -57.604 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -717.282591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.282591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.775929 (E_RNA) where: Base-Base interactions energy: -486.202 where: short stacking energy: -192.082 Base-Backbone interact. energy: 1.096 local terms energy: -236.670298 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -56.684 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1211.032251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.032251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.135697 (E_RNA) where: Base-Base interactions energy: -832.113 where: short stacking energy: -354.201 Base-Backbone interact. energy: -1.192 local terms energy: -378.830273 where: bonds (distance) C4'-P energy: -68.147 bonds (distance) P-C4' energy: -72.576 flat angles C4'-P-C4' energy: -79.269 flat angles P-C4'-P energy: -51.725 tors. eta vs tors. theta energy: -107.113 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1204.443095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.443095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.223601 (E_RNA) where: Base-Base interactions energy: -830.318 where: short stacking energy: -353.905 Base-Backbone interact. energy: -3.004 local terms energy: -372.902275 where: bonds (distance) C4'-P energy: -60.002 bonds (distance) P-C4' energy: -72.243 flat angles C4'-P-C4' energy: -81.812 flat angles P-C4'-P energy: -53.065 tors. eta vs tors. theta energy: -105.780 Dist. restrs. and SS energy: 1.781 (S_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: 199 Temperature: 1.000000 Total energy: -1111.553155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.553155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.678682 (E_RNA) where: Base-Base interactions energy: -770.547 where: short stacking energy: -294.001 Base-Backbone interact. energy: -1.228 local terms energy: -342.903743 where: bonds (distance) C4'-P energy: -66.447 bonds (distance) P-C4' energy: -65.684 flat angles C4'-P-C4' energy: -69.710 flat angles P-C4'-P energy: -54.998 tors. eta vs tors. theta energy: -86.064 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1022.023038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.023038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.319174 (E_RNA) where: Base-Base interactions energy: -693.780 where: short stacking energy: -296.238 Base-Backbone interact. energy: -0.730 local terms energy: -330.809718 where: bonds (distance) C4'-P energy: -60.949 bonds (distance) P-C4' energy: -60.891 flat angles C4'-P-C4' energy: -74.058 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -92.315 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -992.350874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.350874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.128130 (E_RNA) where: Base-Base interactions energy: -687.692 where: short stacking energy: -305.060 Base-Backbone interact. energy: -0.174 local terms energy: -305.262316 where: bonds (distance) C4'-P energy: -64.702 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -74.104 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -83.522 Dist. restrs. and SS energy: 0.777 (S_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: 199 Temperature: 1.150000 Total energy: -903.805163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.805163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.615562 (E_RNA) where: Base-Base interactions energy: -593.548 where: short stacking energy: -258.790 Base-Backbone interact. energy: -1.812 local terms energy: -313.255689 where: bonds (distance) C4'-P energy: -62.036 bonds (distance) P-C4' energy: -58.873 flat angles C4'-P-C4' energy: -64.155 flat angles P-C4'-P energy: -53.854 tors. eta vs tors. theta energy: -74.337 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -899.688511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.688511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.120387 (E_RNA) where: Base-Base interactions energy: -595.079 where: short stacking energy: -257.194 Base-Backbone interact. energy: -2.443 local terms energy: -303.598342 where: bonds (distance) C4'-P energy: -60.416 bonds (distance) P-C4' energy: -64.627 flat angles C4'-P-C4' energy: -65.024 flat angles P-C4'-P energy: -47.091 tors. eta vs tors. theta energy: -66.440 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -795.301431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.301431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.294134 (E_RNA) where: Base-Base interactions energy: -530.116 where: short stacking energy: -236.076 Base-Backbone interact. energy: -2.213 local terms energy: -263.965651 where: bonds (distance) C4'-P energy: -56.693 bonds (distance) P-C4' energy: -61.760 flat angles C4'-P-C4' energy: -58.044 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -54.209 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -787.917039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.917039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.056669 (E_RNA) where: Base-Base interactions energy: -513.645 where: short stacking energy: -206.973 Base-Backbone interact. energy: -2.264 local terms energy: -275.147456 where: bonds (distance) C4'-P energy: -63.297 bonds (distance) P-C4' energy: -59.628 flat angles C4'-P-C4' energy: -67.060 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -694.916375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.916375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.569093 (E_RNA) where: Base-Base interactions energy: -466.431 where: short stacking energy: -202.637 Base-Backbone interact. energy: -1.732 local terms energy: -229.406235 where: bonds (distance) C4'-P energy: -56.153 bonds (distance) P-C4' energy: -53.244 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1237.184053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.184053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.837473 (E_RNA) where: Base-Base interactions energy: -867.807 where: short stacking energy: -344.020 Base-Backbone interact. energy: -0.642 local terms energy: -370.388696 where: bonds (distance) C4'-P energy: -64.702 bonds (distance) P-C4' energy: -73.908 flat angles C4'-P-C4' energy: -77.285 flat angles P-C4'-P energy: -53.611 tors. eta vs tors. theta energy: -100.883 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1195.186661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.186661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.778217 (E_RNA) where: Base-Base interactions energy: -821.880 where: short stacking energy: -362.873 Base-Backbone interact. energy: 3.404 local terms energy: -377.302596 where: bonds (distance) C4'-P energy: -62.171 bonds (distance) P-C4' energy: -71.187 flat angles C4'-P-C4' energy: -76.090 flat angles P-C4'-P energy: -57.323 tors. eta vs tors. theta energy: -110.532 Dist. restrs. and SS energy: 0.592 (S_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: 200 Temperature: 1.000000 Total energy: -1135.582356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.582356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.308909 (E_RNA) where: Base-Base interactions energy: -780.332 where: short stacking energy: -332.391 Base-Backbone interact. energy: -1.262 local terms energy: -354.714720 where: bonds (distance) C4'-P energy: -66.510 bonds (distance) P-C4' energy: -66.049 flat angles C4'-P-C4' energy: -78.921 flat angles P-C4'-P energy: -44.929 tors. eta vs tors. theta energy: -98.306 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -983.815661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.815661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.210452 (E_RNA) where: Base-Base interactions energy: -665.078 where: short stacking energy: -287.293 Base-Backbone interact. energy: -0.785 local terms energy: -323.347378 where: bonds (distance) C4'-P energy: -63.598 bonds (distance) P-C4' energy: -66.449 flat angles C4'-P-C4' energy: -71.415 flat angles P-C4'-P energy: -42.979 tors. eta vs tors. theta energy: -78.907 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -988.313299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.313299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.565401 (E_RNA) where: Base-Base interactions energy: -677.068 where: short stacking energy: -289.203 Base-Backbone interact. energy: -1.412 local terms energy: -312.085262 where: bonds (distance) C4'-P energy: -58.715 bonds (distance) P-C4' energy: -63.164 flat angles C4'-P-C4' energy: -64.181 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -88.585 Dist. restrs. and SS energy: 2.252 (S_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: 200 Temperature: 1.150000 Total energy: -931.101915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.101915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.898751 (E_RNA) where: Base-Base interactions energy: -644.945 where: short stacking energy: -297.255 Base-Backbone interact. energy: -2.498 local terms energy: -284.455615 where: bonds (distance) C4'-P energy: -49.355 bonds (distance) P-C4' energy: -58.037 flat angles C4'-P-C4' energy: -63.961 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -83.424 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -868.283375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.283375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.274167 (E_RNA) where: Base-Base interactions energy: -598.294 where: short stacking energy: -259.279 Base-Backbone interact. energy: 0.625 local terms energy: -273.605324 where: bonds (distance) C4'-P energy: -62.124 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -60.407 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -59.985 Dist. restrs. and SS energy: 2.991 (S_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: -792.284615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.284615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.051499 (E_RNA) where: Base-Base interactions energy: -530.530 where: short stacking energy: -218.375 Base-Backbone interact. energy: 0.025 local terms energy: -262.546585 where: bonds (distance) C4'-P energy: -58.411 bonds (distance) P-C4' energy: -56.464 flat angles C4'-P-C4' energy: -55.955 flat angles P-C4'-P energy: -44.822 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -767.408110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.408110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.536069 (E_RNA) where: Base-Base interactions energy: -524.896 where: short stacking energy: -233.656 Base-Backbone interact. energy: -1.269 local terms energy: -243.370584 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -56.117 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -52.857 Dist. restrs. and SS energy: 2.128 (S_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: 200 Temperature: 1.350000 Total energy: -718.524802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.524802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.303572 (E_RNA) where: Base-Base interactions energy: -484.146 where: short stacking energy: -211.041 Base-Backbone interact. energy: -0.524 local terms energy: -234.633547 where: bonds (distance) C4'-P energy: -55.346 bonds (distance) P-C4' energy: -51.113 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1251.011604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.011604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.510543 (E_RNA) where: Base-Base interactions energy: -884.409 where: short stacking energy: -363.043 Base-Backbone interact. energy: 2.472 local terms energy: -369.573146 where: bonds (distance) C4'-P energy: -68.763 bonds (distance) P-C4' energy: -60.713 flat angles C4'-P-C4' energy: -75.015 flat angles P-C4'-P energy: -58.263 tors. eta vs tors. theta energy: -106.820 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1207.632528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.632528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.341922 (E_RNA) where: Base-Base interactions energy: -830.078 where: short stacking energy: -348.048 Base-Backbone interact. energy: -1.452 local terms energy: -376.811603 where: bonds (distance) C4'-P energy: -67.182 bonds (distance) P-C4' energy: -68.512 flat angles C4'-P-C4' energy: -74.225 flat angles P-C4'-P energy: -58.177 tors. eta vs tors. theta energy: -108.715 Dist. restrs. and SS energy: 0.709 (S_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: 201 Temperature: 1.000000 Total energy: -1114.699871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.699871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.468910 (E_RNA) where: Base-Base interactions energy: -768.083 where: short stacking energy: -326.227 Base-Backbone interact. energy: 0.025 local terms energy: -353.411119 where: bonds (distance) C4'-P energy: -60.981 bonds (distance) P-C4' energy: -67.446 flat angles C4'-P-C4' energy: -69.558 flat angles P-C4'-P energy: -59.512 tors. eta vs tors. theta energy: -95.915 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -999.008870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.008870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.605781 (E_RNA) where: Base-Base interactions energy: -661.970 where: short stacking energy: -291.219 Base-Backbone interact. energy: -1.808 local terms energy: -336.827437 where: bonds (distance) C4'-P energy: -72.020 bonds (distance) P-C4' energy: -71.531 flat angles C4'-P-C4' energy: -71.807 flat angles P-C4'-P energy: -44.376 tors. eta vs tors. theta energy: -77.093 Dist. restrs. and SS energy: 1.597 (S_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: 201 Temperature: 1.100000 Total energy: -960.786080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.786080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.664008 (E_RNA) where: Base-Base interactions energy: -634.685 where: short stacking energy: -285.233 Base-Backbone interact. energy: 0.992 local terms energy: -329.971107 where: bonds (distance) C4'-P energy: -70.064 bonds (distance) P-C4' energy: -69.488 flat angles C4'-P-C4' energy: -61.697 flat angles P-C4'-P energy: -49.923 tors. eta vs tors. theta energy: -78.799 Dist. restrs. and SS energy: 2.878 (S_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: 201 Temperature: 1.150000 Total energy: -928.152891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.152891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.847319 (E_RNA) where: Base-Base interactions energy: -624.605 where: short stacking energy: -283.202 Base-Backbone interact. energy: -3.294 local terms energy: -304.947665 where: bonds (distance) C4'-P energy: -60.778 bonds (distance) P-C4' energy: -60.962 flat angles C4'-P-C4' energy: -67.825 flat angles P-C4'-P energy: -42.441 tors. eta vs tors. theta energy: -72.942 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -901.162280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.162280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.065512 (E_RNA) where: Base-Base interactions energy: -590.937 where: short stacking energy: -246.576 Base-Backbone interact. energy: 1.453 local terms energy: -315.581525 where: bonds (distance) C4'-P energy: -70.522 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -72.921 flat angles P-C4'-P energy: -44.208 tors. eta vs tors. theta energy: -73.357 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -798.990430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.990430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.628505 (E_RNA) where: Base-Base interactions energy: -528.107 where: short stacking energy: -212.362 Base-Backbone interact. energy: 1.382 local terms energy: -277.904012 where: bonds (distance) C4'-P energy: -56.439 bonds (distance) P-C4' energy: -75.014 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -39.410 tors. eta vs tors. theta energy: -52.993 Dist. restrs. and SS energy: 5.638 (S_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: 201 Temperature: 1.300000 Total energy: -778.389849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.389849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.109130 (E_RNA) where: Base-Base interactions energy: -535.929 where: short stacking energy: -212.317 Base-Backbone interact. energy: -1.750 local terms energy: -242.430068 where: bonds (distance) C4'-P energy: -60.129 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -56.173 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 1.719 (S_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: 201 Temperature: 1.350000 Total energy: -698.111791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.111791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.795517 (E_RNA) where: Base-Base interactions energy: -471.224 where: short stacking energy: -187.807 Base-Backbone interact. energy: 4.287 local terms energy: -232.858119 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -59.165 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1239.156799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.156799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.609925 (E_RNA) where: Base-Base interactions energy: -857.266 where: short stacking energy: -346.612 Base-Backbone interact. energy: 3.778 local terms energy: -386.122043 where: bonds (distance) C4'-P energy: -67.976 bonds (distance) P-C4' energy: -73.023 flat angles C4'-P-C4' energy: -83.086 flat angles P-C4'-P energy: -55.743 tors. eta vs tors. theta energy: -106.294 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1203.259258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.259258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.054061 (E_RNA) where: Base-Base interactions energy: -842.053 where: short stacking energy: -350.374 Base-Backbone interact. energy: -2.565 local terms energy: -359.435800 where: bonds (distance) C4'-P energy: -69.308 bonds (distance) P-C4' energy: -56.065 flat angles C4'-P-C4' energy: -69.554 flat angles P-C4'-P energy: -55.592 tors. eta vs tors. theta energy: -108.916 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1089.786926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.786926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.249923 (E_RNA) where: Base-Base interactions energy: -756.516 where: short stacking energy: -316.565 Base-Backbone interact. energy: -1.110 local terms energy: -335.624369 where: bonds (distance) C4'-P energy: -62.129 bonds (distance) P-C4' energy: -68.213 flat angles C4'-P-C4' energy: -70.480 flat angles P-C4'-P energy: -50.339 tors. eta vs tors. theta energy: -84.464 Dist. restrs. and SS energy: 3.463 (S_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: -1025.246191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.246191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.494781 (E_RNA) where: Base-Base interactions energy: -689.124 where: short stacking energy: -297.167 Base-Backbone interact. energy: -0.607 local terms energy: -336.763987 where: bonds (distance) C4'-P energy: -61.520 bonds (distance) P-C4' energy: -65.809 flat angles C4'-P-C4' energy: -70.808 flat angles P-C4'-P energy: -48.911 tors. eta vs tors. theta energy: -89.716 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -987.971323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.971323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.087165 (E_RNA) where: Base-Base interactions energy: -675.777 where: short stacking energy: -299.007 Base-Backbone interact. energy: 0.311 local terms energy: -316.620621 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -68.602 flat angles C4'-P-C4' energy: -63.554 flat angles P-C4'-P energy: -47.464 tors. eta vs tors. theta energy: -82.821 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -910.256091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.256091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.574616 (E_RNA) where: Base-Base interactions energy: -621.654 where: short stacking energy: -265.825 Base-Backbone interact. energy: -0.940 local terms energy: -295.980217 where: bonds (distance) C4'-P energy: -56.889 bonds (distance) P-C4' energy: -64.517 flat angles C4'-P-C4' energy: -66.797 flat angles P-C4'-P energy: -41.457 tors. eta vs tors. theta energy: -66.320 Dist. restrs. and SS energy: 8.319 (S_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: 202 Temperature: 1.200000 Total energy: -914.285797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.285797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.097536 (E_RNA) where: Base-Base interactions energy: -654.273 where: short stacking energy: -283.143 Base-Backbone interact. energy: -0.175 local terms energy: -267.648755 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -59.305 flat angles C4'-P-C4' energy: -62.681 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -67.623 Dist. restrs. and SS energy: 7.812 (S_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: -803.898013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.898013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.689458 (E_RNA) where: Base-Base interactions energy: -529.400 where: short stacking energy: -222.788 Base-Backbone interact. energy: -0.038 local terms energy: -279.251431 where: bonds (distance) C4'-P energy: -52.293 bonds (distance) P-C4' energy: -58.728 flat angles C4'-P-C4' energy: -73.649 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -60.038 Dist. restrs. and SS energy: 4.791 (S_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: 202 Temperature: 1.300000 Total energy: -818.342367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.342367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.246771 (E_RNA) where: Base-Base interactions energy: -544.292 where: short stacking energy: -232.962 Base-Backbone interact. energy: 2.857 local terms energy: -279.811888 where: bonds (distance) C4'-P energy: -56.395 bonds (distance) P-C4' energy: -58.180 flat angles C4'-P-C4' energy: -68.370 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -69.635 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -692.180434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.180434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.880573 (E_RNA) where: Base-Base interactions energy: -453.210 where: short stacking energy: -203.657 Base-Backbone interact. energy: 2.739 local terms energy: -245.408637 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -62.518 flat angles C4'-P-C4' energy: -58.236 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1238.308768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.308768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.510784 (E_RNA) where: Base-Base interactions energy: -859.699 where: short stacking energy: -356.198 Base-Backbone interact. energy: -0.940 local terms energy: -378.871326 where: bonds (distance) C4'-P energy: -58.263 bonds (distance) P-C4' energy: -71.412 flat angles C4'-P-C4' energy: -85.659 flat angles P-C4'-P energy: -59.722 tors. eta vs tors. theta energy: -103.815 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1191.336919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.336919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.172037 (E_RNA) where: Base-Base interactions energy: -821.183 where: short stacking energy: -342.380 Base-Backbone interact. energy: -1.150 local terms energy: -369.839026 where: bonds (distance) C4'-P energy: -57.052 bonds (distance) P-C4' energy: -65.717 flat angles C4'-P-C4' energy: -72.960 flat angles P-C4'-P energy: -63.083 tors. eta vs tors. theta energy: -111.027 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1094.748151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.748151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.920712 (E_RNA) where: Base-Base interactions energy: -770.774 where: short stacking energy: -329.274 Base-Backbone interact. energy: -1.583 local terms energy: -327.563359 where: bonds (distance) C4'-P energy: -54.559 bonds (distance) P-C4' energy: -66.411 flat angles C4'-P-C4' energy: -74.727 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -99.070 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1029.255334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.255334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.033709 (E_RNA) where: Base-Base interactions energy: -706.102 where: short stacking energy: -306.066 Base-Backbone interact. energy: 2.411 local terms energy: -327.342216 where: bonds (distance) C4'-P energy: -69.050 bonds (distance) P-C4' energy: -60.302 flat angles C4'-P-C4' energy: -69.552 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -85.965 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -987.570767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.570767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.733808 (E_RNA) where: Base-Base interactions energy: -678.350 where: short stacking energy: -309.105 Base-Backbone interact. energy: 1.021 local terms energy: -313.404692 where: bonds (distance) C4'-P energy: -69.251 bonds (distance) P-C4' energy: -58.157 flat angles C4'-P-C4' energy: -60.472 flat angles P-C4'-P energy: -43.821 tors. eta vs tors. theta energy: -81.703 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -927.289016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.289016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.322011 (E_RNA) where: Base-Base interactions energy: -608.941 where: short stacking energy: -277.248 Base-Backbone interact. energy: -3.081 local terms energy: -317.300913 where: bonds (distance) C4'-P energy: -56.030 bonds (distance) P-C4' energy: -68.185 flat angles C4'-P-C4' energy: -78.199 flat angles P-C4'-P energy: -38.116 tors. eta vs tors. theta energy: -76.771 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -880.262076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.262076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.241848 (E_RNA) where: Base-Base interactions energy: -582.049 where: short stacking energy: -258.112 Base-Backbone interact. energy: -2.739 local terms energy: -296.453409 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -62.861 flat angles C4'-P-C4' energy: -67.229 flat angles P-C4'-P energy: -48.334 tors. eta vs tors. theta energy: -72.649 Dist. restrs. and SS energy: 0.980 (S_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: 203 Temperature: 1.250000 Total energy: -862.086420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.086420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.871913 (E_RNA) where: Base-Base interactions energy: -572.404 where: short stacking energy: -221.185 Base-Backbone interact. energy: 3.733 local terms energy: -294.200285 where: bonds (distance) C4'-P energy: -62.306 bonds (distance) P-C4' energy: -59.301 flat angles C4'-P-C4' energy: -63.976 flat angles P-C4'-P energy: -42.402 tors. eta vs tors. theta energy: -66.216 Dist. restrs. and SS energy: 0.785 (S_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: 203 Temperature: 1.300000 Total energy: -744.974763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.974763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.365884 (E_RNA) where: Base-Base interactions energy: -503.797 where: short stacking energy: -220.976 Base-Backbone interact. energy: -0.403 local terms energy: -241.165417 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -56.216 flat angles C4'-P-C4' energy: -59.918 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: 0.391 (S_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: 203 Temperature: 1.350000 Total energy: -707.030119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.030119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.763707 (E_RNA) where: Base-Base interactions energy: -450.042 where: short stacking energy: -193.885 Base-Backbone interact. energy: -1.131 local terms energy: -261.591355 where: bonds (distance) C4'-P energy: -57.039 bonds (distance) P-C4' energy: -56.646 flat angles C4'-P-C4' energy: -60.360 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1218.396948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.396948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.958263 (E_RNA) where: Base-Base interactions energy: -860.793 where: short stacking energy: -357.502 Base-Backbone interact. energy: -4.482 local terms energy: -353.682959 where: bonds (distance) C4'-P energy: -65.713 bonds (distance) P-C4' energy: -67.417 flat angles C4'-P-C4' energy: -74.500 flat angles P-C4'-P energy: -42.035 tors. eta vs tors. theta energy: -104.018 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. 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: -1182.524240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.524240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.240524 (E_RNA) where: Base-Base interactions energy: -827.539 where: short stacking energy: -338.967 Base-Backbone interact. energy: -0.464 local terms energy: -357.237783 where: bonds (distance) C4'-P energy: -65.414 bonds (distance) P-C4' energy: -69.759 flat angles C4'-P-C4' energy: -81.118 flat angles P-C4'-P energy: -39.880 tors. eta vs tors. theta energy: -101.066 Dist. restrs. and SS energy: 2.716 (S_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: 204 Temperature: 1.000000 Total energy: -1099.061241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.061241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.767715 (E_RNA) where: Base-Base interactions energy: -748.015 where: short stacking energy: -315.362 Base-Backbone interact. energy: 1.072 local terms energy: -354.825053 where: bonds (distance) C4'-P energy: -63.897 bonds (distance) P-C4' energy: -74.716 flat angles C4'-P-C4' energy: -72.359 flat angles P-C4'-P energy: -54.102 tors. eta vs tors. theta energy: -89.751 Dist. restrs. and SS energy: 2.706 (S_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: -1034.624300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.624300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.121668 (E_RNA) where: Base-Base interactions energy: -693.827 where: short stacking energy: -319.660 Base-Backbone interact. energy: -2.662 local terms energy: -340.631846 where: bonds (distance) C4'-P energy: -66.658 bonds (distance) P-C4' energy: -70.225 flat angles C4'-P-C4' energy: -72.952 flat angles P-C4'-P energy: -42.660 tors. eta vs tors. theta energy: -88.137 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -922.889403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.889403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.195190 (E_RNA) where: Base-Base interactions energy: -607.200 where: short stacking energy: -279.992 Base-Backbone interact. energy: -2.776 local terms energy: -313.218842 where: bonds (distance) C4'-P energy: -61.318 bonds (distance) P-C4' energy: -57.719 flat angles C4'-P-C4' energy: -60.612 flat angles P-C4'-P energy: -50.614 tors. eta vs tors. theta energy: -82.956 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -950.854333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.854333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.731534 (E_RNA) where: Base-Base interactions energy: -623.203 where: short stacking energy: -274.652 Base-Backbone interact. energy: 0.929 local terms energy: -333.457613 where: bonds (distance) C4'-P energy: -63.494 bonds (distance) P-C4' energy: -63.509 flat angles C4'-P-C4' energy: -73.129 flat angles P-C4'-P energy: -54.866 tors. eta vs tors. theta energy: -78.460 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -898.100136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.100136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.716149 (E_RNA) where: Base-Base interactions energy: -597.471 where: short stacking energy: -258.613 Base-Backbone interact. energy: -2.243 local terms energy: -301.002276 where: bonds (distance) C4'-P energy: -64.304 bonds (distance) P-C4' energy: -57.374 flat angles C4'-P-C4' energy: -69.800 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -69.790 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -832.119285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.119285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.079496 (E_RNA) where: Base-Base interactions energy: -555.020 where: short stacking energy: -233.296 Base-Backbone interact. energy: -2.360 local terms energy: -277.699660 where: bonds (distance) C4'-P energy: -55.190 bonds (distance) P-C4' energy: -56.750 flat angles C4'-P-C4' energy: -68.057 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -55.790 Dist. restrs. and SS energy: 2.960 (S_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: 204 Temperature: 1.300000 Total energy: -766.298662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.298662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.946483 (E_RNA) where: Base-Base interactions energy: -529.994 where: short stacking energy: -217.165 Base-Backbone interact. energy: -1.793 local terms energy: -236.159580 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -63.432 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 1.648 (S_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: 204 Temperature: 1.350000 Total energy: -687.374085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.374085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.199407 (E_RNA) where: Base-Base interactions energy: -461.310 where: short stacking energy: -193.362 Base-Backbone interact. energy: 3.105 local terms energy: -237.994303 where: bonds (distance) C4'-P energy: -54.101 bonds (distance) P-C4' energy: -60.186 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 8.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1229.181632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.181632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.426673 (E_RNA) where: Base-Base interactions energy: -862.841 where: short stacking energy: -354.428 Base-Backbone interact. energy: -2.113 local terms energy: -364.472226 where: bonds (distance) C4'-P energy: -72.483 bonds (distance) P-C4' energy: -65.829 flat angles C4'-P-C4' energy: -72.892 flat angles P-C4'-P energy: -46.717 tors. eta vs tors. theta energy: -106.551 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1193.265358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.265358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.946177 (E_RNA) where: Base-Base interactions energy: -836.027 where: short stacking energy: -343.203 Base-Backbone interact. energy: -0.802 local terms energy: -359.117110 where: bonds (distance) C4'-P energy: -64.450 bonds (distance) P-C4' energy: -72.450 flat angles C4'-P-C4' energy: -69.540 flat angles P-C4'-P energy: -55.257 tors. eta vs tors. theta energy: -97.421 Dist. restrs. and SS energy: 2.681 (S_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: 205 Temperature: 1.000000 Total energy: -1084.314231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.314231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.750453 (E_RNA) where: Base-Base interactions energy: -741.824 where: short stacking energy: -312.849 Base-Backbone interact. energy: -0.969 local terms energy: -342.957725 where: bonds (distance) C4'-P energy: -69.792 bonds (distance) P-C4' energy: -65.915 flat angles C4'-P-C4' energy: -68.526 flat angles P-C4'-P energy: -50.356 tors. eta vs tors. theta energy: -88.369 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1016.301406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.301406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.182210 (E_RNA) where: Base-Base interactions energy: -676.272 where: short stacking energy: -308.289 Base-Backbone interact. energy: 0.711 local terms energy: -341.621267 where: bonds (distance) C4'-P energy: -61.089 bonds (distance) P-C4' energy: -66.551 flat angles C4'-P-C4' energy: -77.082 flat angles P-C4'-P energy: -51.786 tors. eta vs tors. theta energy: -85.114 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -962.011219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.011219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.552036 (E_RNA) where: Base-Base interactions energy: -643.281 where: short stacking energy: -269.502 Base-Backbone interact. energy: -2.716 local terms energy: -316.555011 where: bonds (distance) C4'-P energy: -52.829 bonds (distance) P-C4' energy: -71.565 flat angles C4'-P-C4' energy: -67.338 flat angles P-C4'-P energy: -43.724 tors. eta vs tors. theta energy: -81.100 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -925.652977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.652977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.221143 (E_RNA) where: Base-Base interactions energy: -613.114 where: short stacking energy: -260.562 Base-Backbone interact. energy: 2.270 local terms energy: -315.377102 where: bonds (distance) C4'-P energy: -67.923 bonds (distance) P-C4' energy: -65.600 flat angles C4'-P-C4' energy: -70.601 flat angles P-C4'-P energy: -40.198 tors. eta vs tors. theta energy: -71.055 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -862.584139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.584139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.811890 (E_RNA) where: Base-Base interactions energy: -591.608 where: short stacking energy: -219.047 Base-Backbone interact. energy: 1.746 local terms energy: -273.950079 where: bonds (distance) C4'-P energy: -55.119 bonds (distance) P-C4' energy: -65.590 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -39.058 tors. eta vs tors. theta energy: -56.447 Dist. restrs. and SS energy: 1.228 (S_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: 205 Temperature: 1.250000 Total energy: -804.116753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.116753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.785183 (E_RNA) where: Base-Base interactions energy: -535.281 where: short stacking energy: -224.743 Base-Backbone interact. energy: -5.041 local terms energy: -264.463112 where: bonds (distance) C4'-P energy: -55.960 bonds (distance) P-C4' energy: -66.728 flat angles C4'-P-C4' energy: -66.785 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -773.610548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.610548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.951480 (E_RNA) where: Base-Base interactions energy: -510.740 where: short stacking energy: -213.053 Base-Backbone interact. energy: 1.772 local terms energy: -266.983161 where: bonds (distance) C4'-P energy: -59.665 bonds (distance) P-C4' energy: -62.696 flat angles C4'-P-C4' energy: -58.135 flat angles P-C4'-P energy: -44.840 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 2.341 (S_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: 205 Temperature: 1.350000 Total energy: -702.083852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.083852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.939067 (E_RNA) where: Base-Base interactions energy: -466.798 where: short stacking energy: -217.086 Base-Backbone interact. energy: -1.599 local terms energy: -235.542184 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -62.753 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -57.718 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1238.312767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.312767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.629821 (E_RNA) where: Base-Base interactions energy: -855.827 where: short stacking energy: -358.004 Base-Backbone interact. energy: 3.688 local terms energy: -386.490485 where: bonds (distance) C4'-P energy: -67.531 bonds (distance) P-C4' energy: -70.713 flat angles C4'-P-C4' energy: -77.330 flat angles P-C4'-P energy: -63.244 tors. eta vs tors. theta energy: -107.671 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1196.673128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.673128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.534670 (E_RNA) where: Base-Base interactions energy: -832.615 where: short stacking energy: -364.949 Base-Backbone interact. energy: 1.076 local terms energy: -365.995352 where: bonds (distance) C4'-P energy: -62.272 bonds (distance) P-C4' energy: -73.862 flat angles C4'-P-C4' energy: -69.460 flat angles P-C4'-P energy: -49.332 tors. eta vs tors. theta energy: -111.069 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1086.743356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.743356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.731204 (E_RNA) where: Base-Base interactions energy: -752.314 where: short stacking energy: -295.056 Base-Backbone interact. energy: -2.124 local terms energy: -333.293172 where: bonds (distance) C4'-P energy: -74.938 bonds (distance) P-C4' energy: -59.316 flat angles C4'-P-C4' energy: -71.994 flat angles P-C4'-P energy: -49.838 tors. eta vs tors. theta energy: -77.208 Dist. restrs. and SS energy: 0.988 (S_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: 206 Temperature: 1.050000 Total energy: -1017.670231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.670231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.963562 (E_RNA) where: Base-Base interactions energy: -677.502 where: short stacking energy: -294.883 Base-Backbone interact. energy: -0.952 local terms energy: -340.509996 where: bonds (distance) C4'-P energy: -61.573 bonds (distance) P-C4' energy: -59.082 flat angles C4'-P-C4' energy: -76.758 flat angles P-C4'-P energy: -52.651 tors. eta vs tors. theta energy: -90.446 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -978.712578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.712578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.771627 (E_RNA) where: Base-Base interactions energy: -650.099 where: short stacking energy: -271.998 Base-Backbone interact. energy: 0.558 local terms energy: -330.231088 where: bonds (distance) C4'-P energy: -63.715 bonds (distance) P-C4' energy: -64.622 flat angles C4'-P-C4' energy: -69.011 flat angles P-C4'-P energy: -46.590 tors. eta vs tors. theta energy: -86.293 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -934.075478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.075478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.189558 (E_RNA) where: Base-Base interactions energy: -626.048 where: short stacking energy: -275.186 Base-Backbone interact. energy: 1.310 local terms energy: -310.450869 where: bonds (distance) C4'-P energy: -58.680 bonds (distance) P-C4' energy: -59.691 flat angles C4'-P-C4' energy: -67.668 flat angles P-C4'-P energy: -49.329 tors. eta vs tors. theta energy: -75.083 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -866.768034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.768034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.812482 (E_RNA) where: Base-Base interactions energy: -578.687 where: short stacking energy: -231.885 Base-Backbone interact. energy: 0.959 local terms energy: -290.085036 where: bonds (distance) C4'-P energy: -57.182 bonds (distance) P-C4' energy: -67.863 flat angles C4'-P-C4' energy: -59.324 flat angles P-C4'-P energy: -42.905 tors. eta vs tors. theta energy: -62.811 Dist. restrs. and SS energy: 1.044 (S_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: 206 Temperature: 1.250000 Total energy: -838.448024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.448024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.569743 (E_RNA) where: Base-Base interactions energy: -570.878 where: short stacking energy: -257.471 Base-Backbone interact. energy: -0.381 local terms energy: -268.311505 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -54.198 flat angles C4'-P-C4' energy: -67.193 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -60.449 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -741.131584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.131584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.129588 (E_RNA) where: Base-Base interactions energy: -512.213 where: short stacking energy: -217.174 Base-Backbone interact. energy: 0.161 local terms energy: -237.077487 where: bonds (distance) C4'-P energy: -51.325 bonds (distance) P-C4' energy: -56.820 flat angles C4'-P-C4' energy: -58.139 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 7.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -767.416584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.416584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.362813 (E_RNA) where: Base-Base interactions energy: -529.765 where: short stacking energy: -232.087 Base-Backbone interact. energy: -1.079 local terms energy: -238.519070 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -55.544 flat angles C4'-P-C4' energy: -62.187 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1239.212286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.212286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.318563 (E_RNA) where: Base-Base interactions energy: -878.887 where: short stacking energy: -367.404 Base-Backbone interact. energy: -1.096 local terms energy: -360.335608 where: bonds (distance) C4'-P energy: -61.877 bonds (distance) P-C4' energy: -65.045 flat angles C4'-P-C4' energy: -72.506 flat angles P-C4'-P energy: -54.640 tors. eta vs tors. theta energy: -106.267 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1170.969624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.969624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.615796 (E_RNA) where: Base-Base interactions energy: -810.532 where: short stacking energy: -359.172 Base-Backbone interact. energy: -0.868 local terms energy: -362.216092 where: bonds (distance) C4'-P energy: -67.685 bonds (distance) P-C4' energy: -67.502 flat angles C4'-P-C4' energy: -69.853 flat angles P-C4'-P energy: -46.532 tors. eta vs tors. theta energy: -110.643 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1089.946504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.946504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.702065 (E_RNA) where: Base-Base interactions energy: -742.885 where: short stacking energy: -314.357 Base-Backbone interact. energy: -0.377 local terms energy: -347.440641 where: bonds (distance) C4'-P energy: -58.665 bonds (distance) P-C4' energy: -75.448 flat angles C4'-P-C4' energy: -77.073 flat angles P-C4'-P energy: -51.257 tors. eta vs tors. theta energy: -84.997 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1026.779432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.779432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.422567 (E_RNA) where: Base-Base interactions energy: -687.396 where: short stacking energy: -305.102 Base-Backbone interact. energy: -0.183 local terms energy: -339.843286 where: bonds (distance) C4'-P energy: -63.371 bonds (distance) P-C4' energy: -60.410 flat angles C4'-P-C4' energy: -71.977 flat angles P-C4'-P energy: -60.176 tors. eta vs tors. theta energy: -83.910 Dist. restrs. and SS energy: 0.643 (S_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: 207 Temperature: 1.100000 Total energy: -987.939309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.939309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.603279 (E_RNA) where: Base-Base interactions energy: -682.300 where: short stacking energy: -296.760 Base-Backbone interact. energy: 1.317 local terms energy: -310.620089 where: bonds (distance) C4'-P energy: -60.248 bonds (distance) P-C4' energy: -63.225 flat angles C4'-P-C4' energy: -63.560 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -90.125 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -902.676092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.676092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.223794 (E_RNA) where: Base-Base interactions energy: -608.357 where: short stacking energy: -280.410 Base-Backbone interact. energy: -1.834 local terms energy: -294.032687 where: bonds (distance) C4'-P energy: -57.208 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -75.582 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -78.287 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -814.792679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.792679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.655415 (E_RNA) where: Base-Base interactions energy: -557.754 where: short stacking energy: -218.839 Base-Backbone interact. energy: -1.760 local terms energy: -259.141080 where: bonds (distance) C4'-P energy: -59.510 bonds (distance) P-C4' energy: -56.849 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -806.371241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.371241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.593675 (E_RNA) where: Base-Base interactions energy: -548.701 where: short stacking energy: -221.977 Base-Backbone interact. energy: -0.806 local terms energy: -258.086952 where: bonds (distance) C4'-P energy: -58.615 bonds (distance) P-C4' energy: -65.207 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -59.501 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -732.503574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.503574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.088718 (E_RNA) where: Base-Base interactions energy: -475.655 where: short stacking energy: -209.532 Base-Backbone interact. energy: 0.158 local terms energy: -262.592219 where: bonds (distance) C4'-P energy: -54.778 bonds (distance) P-C4' energy: -51.429 flat angles C4'-P-C4' energy: -57.076 flat angles P-C4'-P energy: -41.694 tors. eta vs tors. theta energy: -57.615 Dist. restrs. and SS energy: 5.585 (S_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: 207 Temperature: 1.350000 Total energy: -769.005358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.005358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.308391 (E_RNA) where: Base-Base interactions energy: -509.117 where: short stacking energy: -211.072 Base-Backbone interact. energy: -0.062 local terms energy: -261.129242 where: bonds (distance) C4'-P energy: -60.992 bonds (distance) P-C4' energy: -59.955 flat angles C4'-P-C4' energy: -57.989 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1230.401790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.401790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.074234 (E_RNA) where: Base-Base interactions energy: -857.068 where: short stacking energy: -354.398 Base-Backbone interact. energy: -0.009 local terms energy: -373.997141 where: bonds (distance) C4'-P energy: -66.283 bonds (distance) P-C4' energy: -69.986 flat angles C4'-P-C4' energy: -72.868 flat angles P-C4'-P energy: -56.731 tors. eta vs tors. theta energy: -108.129 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1200.906608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.906608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.784823 (E_RNA) where: Base-Base interactions energy: -831.319 where: short stacking energy: -364.013 Base-Backbone interact. energy: -1.512 local terms energy: -368.953338 where: bonds (distance) C4'-P energy: -62.505 bonds (distance) P-C4' energy: -71.186 flat angles C4'-P-C4' energy: -77.714 flat angles P-C4'-P energy: -47.627 tors. eta vs tors. theta energy: -109.922 Dist. restrs. and SS energy: 0.878 (S_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: 208 Temperature: 1.000000 Total energy: -1090.459459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.459459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.126268 (E_RNA) where: Base-Base interactions energy: -755.135 where: short stacking energy: -308.309 Base-Backbone interact. energy: -0.951 local terms energy: -338.040290 where: bonds (distance) C4'-P energy: -66.929 bonds (distance) P-C4' energy: -61.359 flat angles C4'-P-C4' energy: -75.897 flat angles P-C4'-P energy: -48.514 tors. eta vs tors. theta energy: -85.342 Dist. restrs. and SS energy: 3.667 (S_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: 208 Temperature: 1.050000 Total energy: -1006.368754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.368754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.540615 (E_RNA) where: Base-Base interactions energy: -700.694 where: short stacking energy: -276.504 Base-Backbone interact. energy: -1.207 local terms energy: -304.639120 where: bonds (distance) C4'-P energy: -70.286 bonds (distance) P-C4' energy: -59.560 flat angles C4'-P-C4' energy: -63.726 flat angles P-C4'-P energy: -44.459 tors. eta vs tors. theta energy: -66.608 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -958.608949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.608949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.385285 (E_RNA) where: Base-Base interactions energy: -644.778 where: short stacking energy: -266.699 Base-Backbone interact. energy: -1.090 local terms energy: -315.517557 where: bonds (distance) C4'-P energy: -55.433 bonds (distance) P-C4' energy: -65.295 flat angles C4'-P-C4' energy: -69.625 flat angles P-C4'-P energy: -45.469 tors. eta vs tors. theta energy: -79.696 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -912.519309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.519309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.411870 (E_RNA) where: Base-Base interactions energy: -607.983 where: short stacking energy: -263.376 Base-Backbone interact. energy: -0.264 local terms energy: -305.165300 where: bonds (distance) C4'-P energy: -66.564 bonds (distance) P-C4' energy: -58.108 flat angles C4'-P-C4' energy: -62.398 flat angles P-C4'-P energy: -48.992 tors. eta vs tors. theta energy: -69.102 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -861.394486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.394486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.035970 (E_RNA) where: Base-Base interactions energy: -586.464 where: short stacking energy: -259.874 Base-Backbone interact. energy: -1.276 local terms energy: -280.296534 where: bonds (distance) C4'-P energy: -62.568 bonds (distance) P-C4' energy: -59.912 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -69.142 Dist. restrs. and SS energy: 6.641 (S_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: 208 Temperature: 1.250000 Total energy: -823.246614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.246614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.860115 (E_RNA) where: Base-Base interactions energy: -536.918 where: short stacking energy: -226.668 Base-Backbone interact. energy: -1.405 local terms energy: -288.537521 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -61.158 flat angles C4'-P-C4' energy: -68.601 flat angles P-C4'-P energy: -41.173 tors. eta vs tors. theta energy: -67.448 Dist. restrs. and SS energy: 3.614 (S_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: 208 Temperature: 1.300000 Total energy: -777.737538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.737538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.252718 (E_RNA) where: Base-Base interactions energy: -507.373 where: short stacking energy: -206.194 Base-Backbone interact. energy: 4.890 local terms energy: -278.770313 where: bonds (distance) C4'-P energy: -54.421 bonds (distance) P-C4' energy: -67.575 flat angles C4'-P-C4' energy: -69.866 flat angles P-C4'-P energy: -40.790 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 3.515 (S_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: 208 Temperature: 1.350000 Total energy: -727.074513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.074513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.097857 (E_RNA) where: Base-Base interactions energy: -478.533 where: short stacking energy: -206.652 Base-Backbone interact. energy: -0.642 local terms energy: -257.922714 where: bonds (distance) C4'-P energy: -51.563 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -63.938 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -63.943 Dist. restrs. and SS energy: 10.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1236.739726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.739726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.031417 (E_RNA) where: Base-Base interactions energy: -858.237 where: short stacking energy: -357.551 Base-Backbone interact. energy: -1.965 local terms energy: -377.829277 where: bonds (distance) C4'-P energy: -68.580 bonds (distance) P-C4' energy: -63.385 flat angles C4'-P-C4' energy: -75.306 flat angles P-C4'-P energy: -63.543 tors. eta vs tors. theta energy: -107.015 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. 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: -1204.597229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.597229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.284848 (E_RNA) where: Base-Base interactions energy: -827.399 where: short stacking energy: -362.449 Base-Backbone interact. energy: -0.712 local terms energy: -380.174493 where: bonds (distance) C4'-P energy: -71.489 bonds (distance) P-C4' energy: -59.726 flat angles C4'-P-C4' energy: -75.995 flat angles P-C4'-P energy: -60.895 tors. eta vs tors. theta energy: -112.069 Dist. restrs. and SS energy: 3.688 (S_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: 209 Temperature: 1.000000 Total energy: -1080.109396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.109396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.000434 (E_RNA) where: Base-Base interactions energy: -744.408 where: short stacking energy: -304.082 Base-Backbone interact. energy: -1.533 local terms energy: -336.058857 where: bonds (distance) C4'-P energy: -65.190 bonds (distance) P-C4' energy: -67.786 flat angles C4'-P-C4' energy: -77.816 flat angles P-C4'-P energy: -49.398 tors. eta vs tors. theta energy: -75.869 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1023.855493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.855493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.580034 (E_RNA) where: Base-Base interactions energy: -711.262 where: short stacking energy: -284.373 Base-Backbone interact. energy: -1.314 local terms energy: -313.003631 where: bonds (distance) C4'-P energy: -55.778 bonds (distance) P-C4' energy: -65.295 flat angles C4'-P-C4' energy: -67.635 flat angles P-C4'-P energy: -43.511 tors. eta vs tors. theta energy: -80.785 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -968.371074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.371074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.692192 (E_RNA) where: Base-Base interactions energy: -660.280 where: short stacking energy: -282.063 Base-Backbone interact. energy: -0.487 local terms energy: -312.925655 where: bonds (distance) C4'-P energy: -61.675 bonds (distance) P-C4' energy: -64.772 flat angles C4'-P-C4' energy: -67.831 flat angles P-C4'-P energy: -43.070 tors. eta vs tors. theta energy: -75.578 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -883.507976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.507976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.309497 (E_RNA) where: Base-Base interactions energy: -567.651 where: short stacking energy: -242.404 Base-Backbone interact. energy: -0.473 local terms energy: -316.185665 where: bonds (distance) C4'-P energy: -63.699 bonds (distance) P-C4' energy: -71.801 flat angles C4'-P-C4' energy: -68.647 flat angles P-C4'-P energy: -50.015 tors. eta vs tors. theta energy: -62.024 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. 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: -852.901131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.901131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.478063 (E_RNA) where: Base-Base interactions energy: -565.457 where: short stacking energy: -222.951 Base-Backbone interact. energy: -1.234 local terms energy: -288.786992 where: bonds (distance) C4'-P energy: -54.362 bonds (distance) P-C4' energy: -67.495 flat angles C4'-P-C4' energy: -70.187 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -57.407 Dist. restrs. and SS energy: 2.577 (S_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: 209 Temperature: 1.250000 Total energy: -820.752041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.752041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.823584 (E_RNA) where: Base-Base interactions energy: -537.051 where: short stacking energy: -242.465 Base-Backbone interact. energy: -1.651 local terms energy: -285.121560 where: bonds (distance) C4'-P energy: -56.841 bonds (distance) P-C4' energy: -60.099 flat angles C4'-P-C4' energy: -58.128 flat angles P-C4'-P energy: -42.332 tors. eta vs tors. theta energy: -67.721 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -789.778588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.778588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.731059 (E_RNA) where: Base-Base interactions energy: -517.521 where: short stacking energy: -222.653 Base-Backbone interact. energy: -1.613 local terms energy: -271.596438 where: bonds (distance) C4'-P energy: -64.487 bonds (distance) P-C4' energy: -61.112 flat angles C4'-P-C4' energy: -60.439 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -720.802011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.802011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.611471 (E_RNA) where: Base-Base interactions energy: -480.524 where: short stacking energy: -216.325 Base-Backbone interact. energy: 1.915 local terms energy: -253.001868 where: bonds (distance) C4'-P energy: -60.802 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -61.489 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 10.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1226.020691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.020691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.294063 (E_RNA) where: Base-Base interactions energy: -846.802 where: short stacking energy: -356.456 Base-Backbone interact. energy: -1.192 local terms energy: -379.299383 where: bonds (distance) C4'-P energy: -63.729 bonds (distance) P-C4' energy: -71.262 flat angles C4'-P-C4' energy: -81.970 flat angles P-C4'-P energy: -52.152 tors. eta vs tors. theta energy: -110.185 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. 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: -1202.306614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.306614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.140407 (E_RNA) where: Base-Base interactions energy: -822.616 where: short stacking energy: -351.351 Base-Backbone interact. energy: 0.416 local terms energy: -381.940886 where: bonds (distance) C4'-P energy: -68.945 bonds (distance) P-C4' energy: -72.487 flat angles C4'-P-C4' energy: -72.310 flat angles P-C4'-P energy: -57.066 tors. eta vs tors. theta energy: -111.132 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1100.879047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.879047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.398761 (E_RNA) where: Base-Base interactions energy: -766.914 where: short stacking energy: -321.885 Base-Backbone interact. energy: -2.018 local terms energy: -336.467532 where: bonds (distance) C4'-P energy: -65.965 bonds (distance) P-C4' energy: -65.782 flat angles C4'-P-C4' energy: -76.338 flat angles P-C4'-P energy: -44.925 tors. eta vs tors. theta energy: -83.458 Dist. restrs. and SS energy: 4.520 (S_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: 210 Temperature: 1.050000 Total energy: -1030.451416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.451416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.634854 (E_RNA) where: Base-Base interactions energy: -705.902 where: short stacking energy: -274.879 Base-Backbone interact. energy: 4.398 local terms energy: -331.130903 where: bonds (distance) C4'-P energy: -64.247 bonds (distance) P-C4' energy: -70.839 flat angles C4'-P-C4' energy: -73.769 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -80.752 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -949.475953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.475953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.497103 (E_RNA) where: Base-Base interactions energy: -650.883 where: short stacking energy: -279.028 Base-Backbone interact. energy: -2.731 local terms energy: -301.882209 where: bonds (distance) C4'-P energy: -58.053 bonds (distance) P-C4' energy: -69.406 flat angles C4'-P-C4' energy: -64.476 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -78.822 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -923.439138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.439138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.253827 (E_RNA) where: Base-Base interactions energy: -611.706 where: short stacking energy: -239.632 Base-Backbone interact. energy: -1.250 local terms energy: -311.298018 where: bonds (distance) C4'-P energy: -61.436 bonds (distance) P-C4' energy: -65.038 flat angles C4'-P-C4' energy: -69.299 flat angles P-C4'-P energy: -43.957 tors. eta vs tors. theta energy: -71.568 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -887.329166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.329166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.793202 (E_RNA) where: Base-Base interactions energy: -601.581 where: short stacking energy: -276.636 Base-Backbone interact. energy: -0.611 local terms energy: -288.600697 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -67.724 flat angles C4'-P-C4' energy: -61.776 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -74.237 Dist. restrs. and SS energy: 3.464 (S_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: 210 Temperature: 1.250000 Total energy: -796.589152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.589152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.225827 (E_RNA) where: Base-Base interactions energy: -537.284 where: short stacking energy: -212.233 Base-Backbone interact. energy: -1.583 local terms energy: -259.358634 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -55.311 flat angles C4'-P-C4' energy: -64.971 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 1.637 (S_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: 210 Temperature: 1.300000 Total energy: -764.857605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.857605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.142914 (E_RNA) where: Base-Base interactions energy: -504.820 where: short stacking energy: -201.418 Base-Backbone interact. energy: -0.078 local terms energy: -263.245022 where: bonds (distance) C4'-P energy: -50.063 bonds (distance) P-C4' energy: -58.670 flat angles C4'-P-C4' energy: -60.525 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -55.373 Dist. restrs. and SS energy: 3.285 (S_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: 210 Temperature: 1.350000 Total energy: -661.483075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.483075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.107072 (E_RNA) where: Base-Base interactions energy: -444.598 where: short stacking energy: -186.635 Base-Backbone interact. energy: -1.572 local terms energy: -230.936979 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -63.554 flat angles C4'-P-C4' energy: -63.898 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 15.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1221.704345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.704345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.932647 (E_RNA) where: Base-Base interactions energy: -852.886 where: short stacking energy: -349.862 Base-Backbone interact. energy: -1.548 local terms energy: -368.498357 where: bonds (distance) C4'-P energy: -69.032 bonds (distance) P-C4' energy: -59.775 flat angles C4'-P-C4' energy: -78.216 flat angles P-C4'-P energy: -59.970 tors. eta vs tors. theta energy: -101.505 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. 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: -1203.038141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.038141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.495472 (E_RNA) where: Base-Base interactions energy: -840.598 where: short stacking energy: -368.828 Base-Backbone interact. energy: -1.360 local terms energy: -363.537522 where: bonds (distance) C4'-P energy: -76.991 bonds (distance) P-C4' energy: -58.526 flat angles C4'-P-C4' energy: -70.819 flat angles P-C4'-P energy: -48.883 tors. eta vs tors. theta energy: -108.317 Dist. restrs. and SS energy: 2.457 (S_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: 211 Temperature: 1.000000 Total energy: -1106.381163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.381163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.348680 (E_RNA) where: Base-Base interactions energy: -756.956 where: short stacking energy: -321.929 Base-Backbone interact. energy: 1.115 local terms energy: -353.507362 where: bonds (distance) C4'-P energy: -69.648 bonds (distance) P-C4' energy: -66.637 flat angles C4'-P-C4' energy: -75.846 flat angles P-C4'-P energy: -49.167 tors. eta vs tors. theta energy: -92.209 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1057.678179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.678179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.394154 (E_RNA) where: Base-Base interactions energy: -746.273 where: short stacking energy: -286.361 Base-Backbone interact. energy: -1.093 local terms energy: -311.028580 where: bonds (distance) C4'-P energy: -64.100 bonds (distance) P-C4' energy: -63.930 flat angles C4'-P-C4' energy: -71.627 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -75.599 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -957.899647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.899647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.767748 (E_RNA) where: Base-Base interactions energy: -633.621 where: short stacking energy: -279.980 Base-Backbone interact. energy: 0.267 local terms energy: -325.413684 where: bonds (distance) C4'-P energy: -63.766 bonds (distance) P-C4' energy: -58.702 flat angles C4'-P-C4' energy: -74.984 flat angles P-C4'-P energy: -55.340 tors. eta vs tors. theta energy: -72.622 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -886.085833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.085833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.181620 (E_RNA) where: Base-Base interactions energy: -579.270 where: short stacking energy: -248.355 Base-Backbone interact. energy: -0.670 local terms energy: -307.241538 where: bonds (distance) C4'-P energy: -63.420 bonds (distance) P-C4' energy: -68.044 flat angles C4'-P-C4' energy: -65.561 flat angles P-C4'-P energy: -45.050 tors. eta vs tors. theta energy: -65.166 Dist. restrs. and SS energy: 1.096 (S_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: 211 Temperature: 1.200000 Total energy: -868.678938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.678938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.267567 (E_RNA) where: Base-Base interactions energy: -586.598 where: short stacking energy: -239.462 Base-Backbone interact. energy: -0.974 local terms energy: -282.695168 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -63.490 flat angles C4'-P-C4' energy: -65.867 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -66.804 Dist. restrs. and SS energy: 1.589 (S_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: 211 Temperature: 1.250000 Total energy: -785.376912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.376912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.538195 (E_RNA) where: Base-Base interactions energy: -538.765 where: short stacking energy: -209.543 Base-Backbone interact. energy: -2.674 local terms energy: -250.098983 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -55.095 flat angles P-C4'-P energy: -46.039 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -782.434818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.434818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.522742 (E_RNA) where: Base-Base interactions energy: -518.899 where: short stacking energy: -218.972 Base-Backbone interact. energy: -1.240 local terms energy: -263.383322 where: bonds (distance) C4'-P energy: -57.647 bonds (distance) P-C4' energy: -57.497 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -58.136 Dist. restrs. and SS energy: 1.088 (S_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: 211 Temperature: 1.350000 Total energy: -701.815884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.815884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.888136 (E_RNA) where: Base-Base interactions energy: -449.870 where: short stacking energy: -174.932 Base-Backbone interact. energy: 2.329 local terms energy: -259.347419 where: bonds (distance) C4'-P energy: -52.485 bonds (distance) P-C4' energy: -65.682 flat angles C4'-P-C4' energy: -62.073 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1223.283184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.283184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.857747 (E_RNA) where: Base-Base interactions energy: -845.047 where: short stacking energy: -343.211 Base-Backbone interact. energy: -1.657 local terms energy: -377.153424 where: bonds (distance) C4'-P energy: -71.867 bonds (distance) P-C4' energy: -76.625 flat angles C4'-P-C4' energy: -74.571 flat angles P-C4'-P energy: -53.242 tors. eta vs tors. theta energy: -100.849 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1213.879454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.879454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.714815 (E_RNA) where: Base-Base interactions energy: -843.573 where: short stacking energy: -357.487 Base-Backbone interact. energy: -2.219 local terms energy: -368.922913 where: bonds (distance) C4'-P energy: -66.192 bonds (distance) P-C4' energy: -71.657 flat angles C4'-P-C4' energy: -75.452 flat angles P-C4'-P energy: -47.440 tors. eta vs tors. theta energy: -108.181 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1090.438891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.438891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.579381 (E_RNA) where: Base-Base interactions energy: -763.352 where: short stacking energy: -317.242 Base-Backbone interact. energy: -2.340 local terms energy: -326.887597 where: bonds (distance) C4'-P energy: -60.284 bonds (distance) P-C4' energy: -61.194 flat angles C4'-P-C4' energy: -70.609 flat angles P-C4'-P energy: -53.219 tors. eta vs tors. theta energy: -81.583 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1047.350913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.350913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.701940 (E_RNA) where: Base-Base interactions energy: -718.468 where: short stacking energy: -301.835 Base-Backbone interact. energy: 1.296 local terms energy: -330.529946 where: bonds (distance) C4'-P energy: -63.275 bonds (distance) P-C4' energy: -59.935 flat angles C4'-P-C4' energy: -69.288 flat angles P-C4'-P energy: -52.950 tors. eta vs tors. theta energy: -85.082 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -942.845826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.845826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.669656 (E_RNA) where: Base-Base interactions energy: -621.939 where: short stacking energy: -284.359 Base-Backbone interact. energy: -1.310 local terms energy: -320.420333 where: bonds (distance) C4'-P energy: -56.194 bonds (distance) P-C4' energy: -62.622 flat angles C4'-P-C4' energy: -73.387 flat angles P-C4'-P energy: -50.333 tors. eta vs tors. theta energy: -77.884 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -864.580049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.580049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.430004 (E_RNA) where: Base-Base interactions energy: -572.946 where: short stacking energy: -252.009 Base-Backbone interact. energy: -2.353 local terms energy: -290.131050 where: bonds (distance) C4'-P energy: -64.795 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -66.311 flat angles P-C4'-P energy: -51.409 tors. eta vs tors. theta energy: -55.208 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -898.894779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.894779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.453191 (E_RNA) where: Base-Base interactions energy: -596.553 where: short stacking energy: -271.158 Base-Backbone interact. energy: -1.369 local terms energy: -302.531557 where: bonds (distance) C4'-P energy: -64.314 bonds (distance) P-C4' energy: -63.662 flat angles C4'-P-C4' energy: -66.106 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -76.989 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -786.687044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.687044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.153058 (E_RNA) where: Base-Base interactions energy: -531.222 where: short stacking energy: -225.462 Base-Backbone interact. energy: -0.695 local terms energy: -259.236034 where: bonds (distance) C4'-P energy: -53.603 bonds (distance) P-C4' energy: -60.537 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -45.592 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 4.466 (S_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: 212 Temperature: 1.300000 Total energy: -793.819867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.819867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.588833 (E_RNA) where: Base-Base interactions energy: -542.441 where: short stacking energy: -212.778 Base-Backbone interact. energy: 2.909 local terms energy: -259.056641 where: bonds (distance) C4'-P energy: -51.217 bonds (distance) P-C4' energy: -58.229 flat angles C4'-P-C4' energy: -61.702 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -56.332 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -701.583097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.583097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.013210 (E_RNA) where: Base-Base interactions energy: -470.825 where: short stacking energy: -204.160 Base-Backbone interact. energy: -2.460 local terms energy: -238.727592 where: bonds (distance) C4'-P energy: -53.638 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -60.667 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 10.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1226.586827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.586827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.363198 (E_RNA) where: Base-Base interactions energy: -857.281 where: short stacking energy: -363.003 Base-Backbone interact. energy: -0.310 local terms energy: -369.772319 where: bonds (distance) C4'-P energy: -53.811 bonds (distance) P-C4' energy: -80.233 flat angles C4'-P-C4' energy: -79.182 flat angles P-C4'-P energy: -47.567 tors. eta vs tors. theta energy: -108.980 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1197.423529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.423529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.590230 (E_RNA) where: Base-Base interactions energy: -822.805 where: short stacking energy: -349.607 Base-Backbone interact. energy: -1.463 local terms energy: -374.322364 where: bonds (distance) C4'-P energy: -69.970 bonds (distance) P-C4' energy: -64.760 flat angles C4'-P-C4' energy: -82.396 flat angles P-C4'-P energy: -46.655 tors. eta vs tors. theta energy: -110.540 Dist. restrs. and SS energy: 1.167 (S_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: 213 Temperature: 1.000000 Total energy: -1099.129728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.129728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.030814 (E_RNA) where: Base-Base interactions energy: -748.952 where: short stacking energy: -302.575 Base-Backbone interact. energy: 2.100 local terms energy: -353.178481 where: bonds (distance) C4'-P energy: -74.381 bonds (distance) P-C4' energy: -69.462 flat angles C4'-P-C4' energy: -71.707 flat angles P-C4'-P energy: -50.054 tors. eta vs tors. theta energy: -87.575 Dist. restrs. and SS energy: 0.901 (S_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: 213 Temperature: 1.050000 Total energy: -1012.972016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.972016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.638157 (E_RNA) where: Base-Base interactions energy: -687.141 where: short stacking energy: -298.533 Base-Backbone interact. energy: -0.836 local terms energy: -325.661538 where: bonds (distance) C4'-P energy: -63.783 bonds (distance) P-C4' energy: -68.322 flat angles C4'-P-C4' energy: -72.989 flat angles P-C4'-P energy: -39.928 tors. eta vs tors. theta energy: -80.639 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1061.391392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.391392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.586879 (E_RNA) where: Base-Base interactions energy: -731.915 where: short stacking energy: -292.748 Base-Backbone interact. energy: -0.897 local terms energy: -329.775247 where: bonds (distance) C4'-P energy: -63.059 bonds (distance) P-C4' energy: -58.799 flat angles C4'-P-C4' energy: -65.420 flat angles P-C4'-P energy: -51.917 tors. eta vs tors. theta energy: -90.580 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -911.257465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.257465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.537077 (E_RNA) where: Base-Base interactions energy: -603.390 where: short stacking energy: -277.711 Base-Backbone interact. energy: 0.306 local terms energy: -309.453309 where: bonds (distance) C4'-P energy: -64.528 bonds (distance) P-C4' energy: -60.245 flat angles C4'-P-C4' energy: -62.548 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -78.937 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -837.945817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.945817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.289724 (E_RNA) where: Base-Base interactions energy: -551.233 where: short stacking energy: -240.950 Base-Backbone interact. energy: -1.236 local terms energy: -286.820482 where: bonds (distance) C4'-P energy: -63.466 bonds (distance) P-C4' energy: -62.170 flat angles C4'-P-C4' energy: -69.961 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -59.407 Dist. restrs. and SS energy: 1.344 (S_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: 213 Temperature: 1.250000 Total energy: -824.986182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.986182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.641401 (E_RNA) where: Base-Base interactions energy: -550.255 where: short stacking energy: -239.852 Base-Backbone interact. energy: -1.286 local terms energy: -275.100508 where: bonds (distance) C4'-P energy: -65.424 bonds (distance) P-C4' energy: -55.681 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -43.335 tors. eta vs tors. theta energy: -55.706 Dist. restrs. and SS energy: 1.655 (S_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: 213 Temperature: 1.300000 Total energy: -744.252037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.252037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.393658 (E_RNA) where: Base-Base interactions energy: -473.941 where: short stacking energy: -199.739 Base-Backbone interact. energy: 1.745 local terms energy: -273.197430 where: bonds (distance) C4'-P energy: -56.271 bonds (distance) P-C4' energy: -70.263 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 1.142 (S_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: 213 Temperature: 1.350000 Total energy: -709.298906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.298906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.281000 (E_RNA) where: Base-Base interactions energy: -454.993 where: short stacking energy: -185.725 Base-Backbone interact. energy: -0.667 local terms energy: -258.620630 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -62.094 flat angles C4'-P-C4' energy: -70.833 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1205.216407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.216407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.814323 (E_RNA) where: Base-Base interactions energy: -825.808 where: short stacking energy: -350.997 Base-Backbone interact. energy: -2.241 local terms energy: -381.764636 where: bonds (distance) C4'-P energy: -71.727 bonds (distance) P-C4' energy: -79.066 flat angles C4'-P-C4' energy: -79.903 flat angles P-C4'-P energy: -50.758 tors. eta vs tors. theta energy: -100.311 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1223.467219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.467219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.870689 (E_RNA) where: Base-Base interactions energy: -850.255 where: short stacking energy: -357.242 Base-Backbone interact. energy: -1.803 local terms energy: -371.812750 where: bonds (distance) C4'-P energy: -67.089 bonds (distance) P-C4' energy: -73.929 flat angles C4'-P-C4' energy: -83.440 flat angles P-C4'-P energy: -45.547 tors. eta vs tors. theta energy: -101.808 Dist. restrs. and SS energy: 0.403 (S_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: 214 Temperature: 1.000000 Total energy: -1111.247884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.247884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.192727 (E_RNA) where: Base-Base interactions energy: -787.923 where: short stacking energy: -345.893 Base-Backbone interact. energy: -2.066 local terms energy: -322.204324 where: bonds (distance) C4'-P energy: -65.416 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -69.956 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -95.610 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1013.920395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.920395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.138801 (E_RNA) where: Base-Base interactions energy: -680.944 where: short stacking energy: -303.220 Base-Backbone interact. energy: 1.615 local terms energy: -335.810061 where: bonds (distance) C4'-P energy: -61.612 bonds (distance) P-C4' energy: -62.762 flat angles C4'-P-C4' energy: -76.934 flat angles P-C4'-P energy: -48.063 tors. eta vs tors. theta energy: -86.439 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1047.653064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.653064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.798843 (E_RNA) where: Base-Base interactions energy: -726.350 where: short stacking energy: -300.897 Base-Backbone interact. energy: -0.954 local terms energy: -324.495025 where: bonds (distance) C4'-P energy: -61.417 bonds (distance) P-C4' energy: -68.395 flat angles C4'-P-C4' energy: -63.646 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -93.545 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -897.525363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.525363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.430348 (E_RNA) where: Base-Base interactions energy: -604.639 where: short stacking energy: -259.762 Base-Backbone interact. energy: 2.510 local terms energy: -296.301215 where: bonds (distance) C4'-P energy: -54.089 bonds (distance) P-C4' energy: -73.770 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -74.970 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -882.766458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.766458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.794839 (E_RNA) where: Base-Base interactions energy: -596.912 where: short stacking energy: -264.498 Base-Backbone interact. energy: -0.639 local terms energy: -292.243380 where: bonds (distance) C4'-P energy: -55.929 bonds (distance) P-C4' energy: -57.755 flat angles C4'-P-C4' energy: -70.894 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -71.918 Dist. restrs. and SS energy: 7.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -811.732968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.732968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.423835 (E_RNA) where: Base-Base interactions energy: -529.289 where: short stacking energy: -237.512 Base-Backbone interact. energy: -1.147 local terms energy: -282.987192 where: bonds (distance) C4'-P energy: -59.026 bonds (distance) P-C4' energy: -67.736 flat angles C4'-P-C4' energy: -59.455 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -62.195 Dist. restrs. and SS energy: 1.691 (S_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: 214 Temperature: 1.300000 Total energy: -751.262901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.262901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.963976 (E_RNA) where: Base-Base interactions energy: -502.653 where: short stacking energy: -213.715 Base-Backbone interact. energy: -1.581 local terms energy: -247.730659 where: bonds (distance) C4'-P energy: -54.697 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -52.441 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.701 (S_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: 214 Temperature: 1.350000 Total energy: -716.010066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.010066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.159696 (E_RNA) where: Base-Base interactions energy: -463.642 where: short stacking energy: -203.163 Base-Backbone interact. energy: 0.700 local terms energy: -261.217966 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -67.703 flat angles C4'-P-C4' energy: -57.302 flat angles P-C4'-P energy: -41.518 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 8.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1237.036278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.036278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.162919 (E_RNA) where: Base-Base interactions energy: -854.659 where: short stacking energy: -362.520 Base-Backbone interact. energy: -0.942 local terms energy: -383.562070 where: bonds (distance) C4'-P energy: -66.544 bonds (distance) P-C4' energy: -72.668 flat angles C4'-P-C4' energy: -82.429 flat angles P-C4'-P energy: -53.770 tors. eta vs tors. theta energy: -108.152 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1210.997777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.997777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.427508 (E_RNA) where: Base-Base interactions energy: -834.571 where: short stacking energy: -338.425 Base-Backbone interact. energy: -3.380 local terms energy: -374.477372 where: bonds (distance) C4'-P energy: -71.175 bonds (distance) P-C4' energy: -71.124 flat angles C4'-P-C4' energy: -77.484 flat angles P-C4'-P energy: -51.727 tors. eta vs tors. theta energy: -102.968 Dist. restrs. and SS energy: 1.430 (S_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: 215 Temperature: 1.000000 Total energy: -1131.595406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.595406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.889940 (E_RNA) where: Base-Base interactions energy: -791.289 where: short stacking energy: -312.964 Base-Backbone interact. energy: -1.347 local terms energy: -341.254054 where: bonds (distance) C4'-P energy: -69.695 bonds (distance) P-C4' energy: -68.670 flat angles C4'-P-C4' energy: -67.684 flat angles P-C4'-P energy: -46.247 tors. eta vs tors. theta energy: -88.957 Dist. restrs. and SS energy: 2.295 (S_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: 215 Temperature: 1.050000 Total energy: -1079.675170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.675170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.152342 (E_RNA) where: Base-Base interactions energy: -744.320 where: short stacking energy: -297.835 Base-Backbone interact. energy: -1.832 local terms energy: -334.000901 where: bonds (distance) C4'-P energy: -64.061 bonds (distance) P-C4' energy: -64.780 flat angles C4'-P-C4' energy: -75.271 flat angles P-C4'-P energy: -48.150 tors. eta vs tors. theta energy: -81.738 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -995.983316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.983316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.606866 (E_RNA) where: Base-Base interactions energy: -667.930 where: short stacking energy: -283.848 Base-Backbone interact. energy: -1.281 local terms energy: -327.395207 where: bonds (distance) C4'-P energy: -62.989 bonds (distance) P-C4' energy: -69.411 flat angles C4'-P-C4' energy: -69.448 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -84.070 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -888.519050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.519050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.855610 (E_RNA) where: Base-Base interactions energy: -573.037 where: short stacking energy: -252.599 Base-Backbone interact. energy: -0.769 local terms energy: -319.050320 where: bonds (distance) C4'-P energy: -69.282 bonds (distance) P-C4' energy: -63.099 flat angles C4'-P-C4' energy: -69.794 flat angles P-C4'-P energy: -44.432 tors. eta vs tors. theta energy: -72.443 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -869.563910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.563910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.004154 (E_RNA) where: Base-Base interactions energy: -583.628 where: short stacking energy: -259.918 Base-Backbone interact. energy: -0.364 local terms energy: -287.012483 where: bonds (distance) C4'-P energy: -58.230 bonds (distance) P-C4' energy: -58.407 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -43.584 tors. eta vs tors. theta energy: -70.077 Dist. restrs. and SS energy: 1.440 (S_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: 215 Temperature: 1.250000 Total energy: -831.277722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.277722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.208125 (E_RNA) where: Base-Base interactions energy: -559.628 where: short stacking energy: -217.037 Base-Backbone interact. energy: -3.212 local terms energy: -270.368480 where: bonds (distance) C4'-P energy: -58.005 bonds (distance) P-C4' energy: -57.036 flat angles C4'-P-C4' energy: -55.761 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -63.101 Dist. restrs. and SS energy: 1.930 (S_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: -798.786548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.786548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.419059 (E_RNA) where: Base-Base interactions energy: -537.363 where: short stacking energy: -222.260 Base-Backbone interact. energy: -1.532 local terms energy: -260.524619 where: bonds (distance) C4'-P energy: -55.634 bonds (distance) P-C4' energy: -62.229 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -56.735 Dist. restrs. and SS energy: 0.633 (S_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: 215 Temperature: 1.350000 Total energy: -688.041984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.041984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.606849 (E_RNA) where: Base-Base interactions energy: -451.153 where: short stacking energy: -186.889 Base-Backbone interact. energy: 1.038 local terms energy: -241.492456 where: bonds (distance) C4'-P energy: -54.493 bonds (distance) P-C4' energy: -56.329 flat angles C4'-P-C4' energy: -57.024 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1239.088324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.088324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.539895 (E_RNA) where: Base-Base interactions energy: -873.633 where: short stacking energy: -343.971 Base-Backbone interact. energy: 1.091 local terms energy: -366.997553 where: bonds (distance) C4'-P energy: -54.175 bonds (distance) P-C4' energy: -69.241 flat angles C4'-P-C4' energy: -81.342 flat angles P-C4'-P energy: -56.491 tors. eta vs tors. theta energy: -105.748 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1209.096513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.096513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.505561 (E_RNA) where: Base-Base interactions energy: -848.096 where: short stacking energy: -352.399 Base-Backbone interact. energy: -0.443 local terms energy: -361.965916 where: bonds (distance) C4'-P energy: -60.134 bonds (distance) P-C4' energy: -63.679 flat angles C4'-P-C4' energy: -72.100 flat angles P-C4'-P energy: -51.473 tors. eta vs tors. theta energy: -114.580 Dist. restrs. and SS energy: 1.409 (S_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: 216 Temperature: 1.000000 Total energy: -1108.780858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.780858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.318450 (E_RNA) where: Base-Base interactions energy: -766.858 where: short stacking energy: -318.155 Base-Backbone interact. energy: -2.308 local terms energy: -346.152053 where: bonds (distance) C4'-P energy: -63.045 bonds (distance) P-C4' energy: -67.376 flat angles C4'-P-C4' energy: -73.649 flat angles P-C4'-P energy: -51.729 tors. eta vs tors. theta energy: -90.353 Dist. restrs. and SS energy: 6.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1084.569472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.569472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.822599 (E_RNA) where: Base-Base interactions energy: -752.379 where: short stacking energy: -319.771 Base-Backbone interact. energy: -0.841 local terms energy: -338.601939 where: bonds (distance) C4'-P energy: -76.355 bonds (distance) P-C4' energy: -59.852 flat angles C4'-P-C4' energy: -66.424 flat angles P-C4'-P energy: -49.648 tors. eta vs tors. theta energy: -86.323 Dist. restrs. and SS energy: 7.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -974.006709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.006709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.744072 (E_RNA) where: Base-Base interactions energy: -674.221 where: short stacking energy: -289.901 Base-Backbone interact. energy: -1.388 local terms energy: -299.134771 where: bonds (distance) C4'-P energy: -53.772 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -73.130 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -78.970 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -880.227343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.227343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.622275 (E_RNA) where: Base-Base interactions energy: -577.866 where: short stacking energy: -250.655 Base-Backbone interact. energy: -0.301 local terms energy: -304.455265 where: bonds (distance) C4'-P energy: -64.666 bonds (distance) P-C4' energy: -57.129 flat angles C4'-P-C4' energy: -69.054 flat angles P-C4'-P energy: -46.317 tors. eta vs tors. theta energy: -67.289 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. 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: -856.877176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.877176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.859060 (E_RNA) where: Base-Base interactions energy: -577.404 where: short stacking energy: -245.452 Base-Backbone interact. energy: -1.373 local terms energy: -279.081873 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -54.834 flat angles C4'-P-C4' energy: -66.255 flat angles P-C4'-P energy: -41.268 tors. eta vs tors. theta energy: -70.069 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -805.220226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.220226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.075773 (E_RNA) where: Base-Base interactions energy: -554.818 where: short stacking energy: -230.843 Base-Backbone interact. energy: -1.211 local terms energy: -251.046029 where: bonds (distance) C4'-P energy: -56.332 bonds (distance) P-C4' energy: -59.935 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 1.856 (S_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: 216 Temperature: 1.300000 Total energy: -707.716124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.716124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.303106 (E_RNA) where: Base-Base interactions energy: -469.282 where: short stacking energy: -191.648 Base-Backbone interact. energy: -0.640 local terms energy: -241.380743 where: bonds (distance) C4'-P energy: -66.248 bonds (distance) P-C4' energy: -52.548 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -756.244286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.244286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.189311 (E_RNA) where: Base-Base interactions energy: -518.840 where: short stacking energy: -199.531 Base-Backbone interact. energy: 1.693 local terms energy: -240.041566 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -56.727 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1239.382022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.382022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.616555 (E_RNA) where: Base-Base interactions energy: -861.765 where: short stacking energy: -360.253 Base-Backbone interact. energy: 2.886 local terms energy: -381.737954 where: bonds (distance) C4'-P energy: -67.650 bonds (distance) P-C4' energy: -67.356 flat angles C4'-P-C4' energy: -78.188 flat angles P-C4'-P energy: -59.520 tors. eta vs tors. theta energy: -109.025 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. 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: -1196.450163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.450163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.484160 (E_RNA) where: Base-Base interactions energy: -824.412 where: short stacking energy: -352.103 Base-Backbone interact. energy: -1.087 local terms energy: -371.985855 where: bonds (distance) C4'-P energy: -66.425 bonds (distance) P-C4' energy: -63.821 flat angles C4'-P-C4' energy: -76.019 flat angles P-C4'-P energy: -58.107 tors. eta vs tors. theta energy: -107.614 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1097.036847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.036847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.758560 (E_RNA) where: Base-Base interactions energy: -742.063 where: short stacking energy: -311.202 Base-Backbone interact. energy: -4.046 local terms energy: -351.649496 where: bonds (distance) C4'-P energy: -66.195 bonds (distance) P-C4' energy: -67.996 flat angles C4'-P-C4' energy: -75.790 flat angles P-C4'-P energy: -53.985 tors. eta vs tors. theta energy: -87.683 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1079.141831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.141831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.662338 (E_RNA) where: Base-Base interactions energy: -736.626 where: short stacking energy: -314.368 Base-Backbone interact. energy: -0.508 local terms energy: -348.528439 where: bonds (distance) C4'-P energy: -59.275 bonds (distance) P-C4' energy: -66.293 flat angles C4'-P-C4' energy: -81.095 flat angles P-C4'-P energy: -50.163 tors. eta vs tors. theta energy: -91.703 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -952.865411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.865411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.415656 (E_RNA) where: Base-Base interactions energy: -618.240 where: short stacking energy: -278.553 Base-Backbone interact. energy: -1.416 local terms energy: -333.759129 where: bonds (distance) C4'-P energy: -66.826 bonds (distance) P-C4' energy: -67.685 flat angles C4'-P-C4' energy: -73.598 flat angles P-C4'-P energy: -48.508 tors. eta vs tors. theta energy: -77.143 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -855.394228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.394228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.253811 (E_RNA) where: Base-Base interactions energy: -560.611 where: short stacking energy: -239.681 Base-Backbone interact. energy: -0.857 local terms energy: -303.785797 where: bonds (distance) C4'-P energy: -67.044 bonds (distance) P-C4' energy: -69.752 flat angles C4'-P-C4' energy: -60.536 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -67.590 Dist. restrs. and SS energy: 9.860 (S_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: 217 Temperature: 1.200000 Total energy: -895.793813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.793813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.382851 (E_RNA) where: Base-Base interactions energy: -593.600 where: short stacking energy: -267.801 Base-Backbone interact. energy: 0.961 local terms energy: -304.744110 where: bonds (distance) C4'-P energy: -54.034 bonds (distance) P-C4' energy: -57.186 flat angles C4'-P-C4' energy: -65.596 flat angles P-C4'-P energy: -54.981 tors. eta vs tors. theta energy: -72.946 Dist. restrs. and SS energy: 1.589 (S_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: 217 Temperature: 1.250000 Total energy: -810.952266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.952266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.193981 (E_RNA) where: Base-Base interactions energy: -528.987 where: short stacking energy: -229.527 Base-Backbone interact. energy: 0.134 local terms energy: -285.341459 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -65.219 flat angles C4'-P-C4' energy: -71.336 flat angles P-C4'-P energy: -42.443 tors. eta vs tors. theta energy: -58.577 Dist. restrs. and SS energy: 3.242 (S_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: 217 Temperature: 1.300000 Total energy: -724.811494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.811494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.086578 (E_RNA) where: Base-Base interactions energy: -467.269 where: short stacking energy: -192.434 Base-Backbone interact. energy: -0.879 local terms energy: -260.939277 where: bonds (distance) C4'-P energy: -61.080 bonds (distance) P-C4' energy: -62.066 flat angles C4'-P-C4' energy: -60.495 flat angles P-C4'-P energy: -42.500 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 4.275 (S_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: 217 Temperature: 1.350000 Total energy: -768.257291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.257291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.984762 (E_RNA) where: Base-Base interactions energy: -529.376 where: short stacking energy: -237.863 Base-Backbone interact. energy: -0.320 local terms energy: -240.288417 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -57.986 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -62.641 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1254.272505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.272505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.526634 (E_RNA) where: Base-Base interactions energy: -883.537 where: short stacking energy: -361.258 Base-Backbone interact. energy: -0.062 local terms energy: -370.927475 where: bonds (distance) C4'-P energy: -70.480 bonds (distance) P-C4' energy: -65.266 flat angles C4'-P-C4' energy: -79.578 flat angles P-C4'-P energy: -47.346 tors. eta vs tors. theta energy: -108.257 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1183.228179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.228179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.880223 (E_RNA) where: Base-Base interactions energy: -814.292 where: short stacking energy: -328.091 Base-Backbone interact. energy: -1.883 local terms energy: -372.704813 where: bonds (distance) C4'-P energy: -71.233 bonds (distance) P-C4' energy: -79.685 flat angles C4'-P-C4' energy: -77.394 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -109.135 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1112.319401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.319401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.884768 (E_RNA) where: Base-Base interactions energy: -784.715 where: short stacking energy: -336.278 Base-Backbone interact. energy: -1.529 local terms energy: -332.641605 where: bonds (distance) C4'-P energy: -60.026 bonds (distance) P-C4' energy: -63.929 flat angles C4'-P-C4' energy: -67.544 flat angles P-C4'-P energy: -45.630 tors. eta vs tors. theta energy: -95.513 Dist. restrs. and SS energy: 6.565 (S_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: -1067.110750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.110750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.807438 (E_RNA) where: Base-Base interactions energy: -743.748 where: short stacking energy: -307.446 Base-Backbone interact. energy: 1.133 local terms energy: -325.192097 where: bonds (distance) C4'-P energy: -59.097 bonds (distance) P-C4' energy: -68.555 flat angles C4'-P-C4' energy: -73.041 flat angles P-C4'-P energy: -45.847 tors. eta vs tors. theta energy: -78.652 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -997.261432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.261432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.470780 (E_RNA) where: Base-Base interactions energy: -698.191 where: short stacking energy: -303.511 Base-Backbone interact. energy: 1.272 local terms energy: -301.551787 where: bonds (distance) C4'-P energy: -64.252 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -65.103 flat angles P-C4'-P energy: -39.678 tors. eta vs tors. theta energy: -77.214 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -918.072354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.072354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.643191 (E_RNA) where: Base-Base interactions energy: -611.153 where: short stacking energy: -296.219 Base-Backbone interact. energy: -0.210 local terms energy: -309.279437 where: bonds (distance) C4'-P energy: -57.047 bonds (distance) P-C4' energy: -62.831 flat angles C4'-P-C4' energy: -67.258 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -81.793 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -849.237260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.237260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.869033 (E_RNA) where: Base-Base interactions energy: -573.936 where: short stacking energy: -236.056 Base-Backbone interact. energy: -2.749 local terms energy: -273.184215 where: bonds (distance) C4'-P energy: -59.330 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -66.612 flat angles P-C4'-P energy: -39.259 tors. eta vs tors. theta energy: -56.007 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -814.281178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.281178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.163478 (E_RNA) where: Base-Base interactions energy: -523.772 where: short stacking energy: -233.882 Base-Backbone interact. energy: 1.010 local terms energy: -292.402189 where: bonds (distance) C4'-P energy: -61.094 bonds (distance) P-C4' energy: -70.989 flat angles C4'-P-C4' energy: -58.142 flat angles P-C4'-P energy: -39.944 tors. eta vs tors. theta energy: -62.233 Dist. restrs. and SS energy: 0.882 (S_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: -808.190736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.190736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.322331 (E_RNA) where: Base-Base interactions energy: -545.493 where: short stacking energy: -225.929 Base-Backbone interact. energy: -1.325 local terms energy: -262.504353 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -67.314 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -56.174 Dist. restrs. and SS energy: 1.132 (S_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: 218 Temperature: 1.350000 Total energy: -682.274220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.274220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.772359 (E_RNA) where: Base-Base interactions energy: -449.643 where: short stacking energy: -191.843 Base-Backbone interact. energy: -1.772 local terms energy: -234.357329 where: bonds (distance) C4'-P energy: -60.721 bonds (distance) P-C4' energy: -52.972 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -36.229 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1248.552232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.552232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.046936 (E_RNA) where: Base-Base interactions energy: -859.657 where: short stacking energy: -345.408 Base-Backbone interact. energy: -0.062 local terms energy: -389.328088 where: bonds (distance) C4'-P energy: -76.445 bonds (distance) P-C4' energy: -66.262 flat angles C4'-P-C4' energy: -76.407 flat angles P-C4'-P energy: -62.084 tors. eta vs tors. theta energy: -108.130 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1198.301839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.301839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.816655 (E_RNA) where: Base-Base interactions energy: -827.011 where: short stacking energy: -358.616 Base-Backbone interact. energy: -1.454 local terms energy: -371.352162 where: bonds (distance) C4'-P energy: -72.915 bonds (distance) P-C4' energy: -59.502 flat angles C4'-P-C4' energy: -84.054 flat angles P-C4'-P energy: -50.007 tors. eta vs tors. theta energy: -104.874 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1105.217830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.217830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.030949 (E_RNA) where: Base-Base interactions energy: -760.441 where: short stacking energy: -326.251 Base-Backbone interact. energy: -0.720 local terms energy: -346.870281 where: bonds (distance) C4'-P energy: -66.329 bonds (distance) P-C4' energy: -69.524 flat angles C4'-P-C4' energy: -65.086 flat angles P-C4'-P energy: -47.745 tors. eta vs tors. theta energy: -98.186 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1065.147037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.147037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.053548 (E_RNA) where: Base-Base interactions energy: -719.190 where: short stacking energy: -295.353 Base-Backbone interact. energy: -3.541 local terms energy: -343.321868 where: bonds (distance) C4'-P energy: -65.152 bonds (distance) P-C4' energy: -68.397 flat angles C4'-P-C4' energy: -78.568 flat angles P-C4'-P energy: -48.195 tors. eta vs tors. theta energy: -83.010 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -981.315388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.315388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.747835 (E_RNA) where: Base-Base interactions energy: -663.412 where: short stacking energy: -285.424 Base-Backbone interact. energy: -0.318 local terms energy: -319.017854 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -66.243 flat angles C4'-P-C4' energy: -71.472 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -85.197 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -921.256893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.256893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.728786 (E_RNA) where: Base-Base interactions energy: -621.876 where: short stacking energy: -267.527 Base-Backbone interact. energy: -1.044 local terms energy: -298.808675 where: bonds (distance) C4'-P energy: -57.336 bonds (distance) P-C4' energy: -65.356 flat angles C4'-P-C4' energy: -68.530 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -72.874 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -875.423497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.423497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.712446 (E_RNA) where: Base-Base interactions energy: -579.486 where: short stacking energy: -256.013 Base-Backbone interact. energy: -0.064 local terms energy: -296.162443 where: bonds (distance) C4'-P energy: -58.820 bonds (distance) P-C4' energy: -70.905 flat angles C4'-P-C4' energy: -57.070 flat angles P-C4'-P energy: -47.971 tors. eta vs tors. theta energy: -61.397 Dist. restrs. and SS energy: 0.289 (S_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: 219 Temperature: 1.250000 Total energy: -801.000692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.000692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.118590 (E_RNA) where: Base-Base interactions energy: -560.660 where: short stacking energy: -230.161 Base-Backbone interact. energy: -0.826 local terms energy: -240.632391 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -58.932 flat angles C4'-P-C4' energy: -54.620 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -61.595 Dist. restrs. and SS energy: 1.118 (S_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: 219 Temperature: 1.300000 Total energy: -780.076647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.076647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.853228 (E_RNA) where: Base-Base interactions energy: -521.180 where: short stacking energy: -209.025 Base-Backbone interact. energy: 0.571 local terms energy: -260.243974 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -65.361 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -56.937 Dist. restrs. and SS energy: 0.777 (S_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: 219 Temperature: 1.350000 Total energy: -706.136322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.136322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.722810 (E_RNA) where: Base-Base interactions energy: -483.915 where: short stacking energy: -216.775 Base-Backbone interact. energy: -1.124 local terms energy: -229.684489 where: bonds (distance) C4'-P energy: -50.556 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -55.177 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -55.424 Dist. restrs. and SS energy: 8.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1245.507271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.507271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.763981 (E_RNA) where: Base-Base interactions energy: -878.766 where: short stacking energy: -361.810 Base-Backbone interact. energy: -1.764 local terms energy: -365.234204 where: bonds (distance) C4'-P energy: -66.441 bonds (distance) P-C4' energy: -72.518 flat angles C4'-P-C4' energy: -82.552 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -104.532 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1188.175514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.175514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.967250 (E_RNA) where: Base-Base interactions energy: -813.745 where: short stacking energy: -339.675 Base-Backbone interact. energy: -0.217 local terms energy: -381.004649 where: bonds (distance) C4'-P energy: -72.310 bonds (distance) P-C4' energy: -72.210 flat angles C4'-P-C4' energy: -81.430 flat angles P-C4'-P energy: -49.570 tors. eta vs tors. theta energy: -105.485 Dist. restrs. and SS energy: 6.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1124.305544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.305544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.706214 (E_RNA) where: Base-Base interactions energy: -778.661 where: short stacking energy: -313.237 Base-Backbone interact. energy: -0.947 local terms energy: -345.098142 where: bonds (distance) C4'-P energy: -66.248 bonds (distance) P-C4' energy: -68.810 flat angles C4'-P-C4' energy: -75.157 flat angles P-C4'-P energy: -40.316 tors. eta vs tors. theta energy: -94.567 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1078.581789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.581789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.649595 (E_RNA) where: Base-Base interactions energy: -750.937 where: short stacking energy: -313.187 Base-Backbone interact. energy: 0.354 local terms energy: -330.067353 where: bonds (distance) C4'-P energy: -60.882 bonds (distance) P-C4' energy: -57.890 flat angles C4'-P-C4' energy: -67.135 flat angles P-C4'-P energy: -52.364 tors. eta vs tors. theta energy: -91.796 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -961.611226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.611226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.490804 (E_RNA) where: Base-Base interactions energy: -658.097 where: short stacking energy: -287.500 Base-Backbone interact. energy: -0.718 local terms energy: -303.675648 where: bonds (distance) C4'-P energy: -53.552 bonds (distance) P-C4' energy: -67.194 flat angles C4'-P-C4' energy: -67.374 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -82.392 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -898.980214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.980214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.318716 (E_RNA) where: Base-Base interactions energy: -599.189 where: short stacking energy: -259.210 Base-Backbone interact. energy: -2.161 local terms energy: -297.968255 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -62.407 flat angles C4'-P-C4' energy: -60.399 flat angles P-C4'-P energy: -52.394 tors. eta vs tors. theta energy: -68.688 Dist. restrs. and SS energy: 0.339 (S_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: 220 Temperature: 1.200000 Total energy: -876.748663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.748663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.753480 (E_RNA) where: Base-Base interactions energy: -566.742 where: short stacking energy: -257.704 Base-Backbone interact. energy: -0.536 local terms energy: -311.475980 where: bonds (distance) C4'-P energy: -61.417 bonds (distance) P-C4' energy: -67.931 flat angles C4'-P-C4' energy: -72.012 flat angles P-C4'-P energy: -43.303 tors. eta vs tors. theta energy: -66.812 Dist. restrs. and SS energy: 2.005 (S_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: 220 Temperature: 1.250000 Total energy: -812.361705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.361705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.197779 (E_RNA) where: Base-Base interactions energy: -557.690 where: short stacking energy: -229.847 Base-Backbone interact. energy: -0.594 local terms energy: -254.914207 where: bonds (distance) C4'-P energy: -57.566 bonds (distance) P-C4' energy: -55.261 flat angles C4'-P-C4' energy: -57.361 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -809.287856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.287856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.471575 (E_RNA) where: Base-Base interactions energy: -537.712 where: short stacking energy: -241.086 Base-Backbone interact. energy: 1.291 local terms energy: -275.050313 where: bonds (distance) C4'-P energy: -69.365 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -68.111 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -719.751912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.751912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.775656 (E_RNA) where: Base-Base interactions energy: -483.211 where: short stacking energy: -207.778 Base-Backbone interact. energy: -2.363 local terms energy: -242.202373 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -60.852 flat angles C4'-P-C4' energy: -68.339 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 8.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1237.819993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.819993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.159889 (E_RNA) where: Base-Base interactions energy: -873.809 where: short stacking energy: -353.902 Base-Backbone interact. energy: -0.968 local terms energy: -366.382597 where: bonds (distance) C4'-P energy: -63.697 bonds (distance) P-C4' energy: -57.721 flat angles C4'-P-C4' energy: -83.502 flat angles P-C4'-P energy: -56.815 tors. eta vs tors. theta energy: -104.648 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. 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: -1188.321467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.321467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.514291 (E_RNA) where: Base-Base interactions energy: -809.908 where: short stacking energy: -349.303 Base-Backbone interact. energy: -0.681 local terms energy: -380.924988 where: bonds (distance) C4'-P energy: -71.906 bonds (distance) P-C4' energy: -73.186 flat angles C4'-P-C4' energy: -75.220 flat angles P-C4'-P energy: -53.489 tors. eta vs tors. theta energy: -107.124 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1102.862283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.862283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.560508 (E_RNA) where: Base-Base interactions energy: -762.595 where: short stacking energy: -323.925 Base-Backbone interact. energy: -0.567 local terms energy: -343.398250 where: bonds (distance) C4'-P energy: -59.747 bonds (distance) P-C4' energy: -67.306 flat angles C4'-P-C4' energy: -72.641 flat angles P-C4'-P energy: -45.549 tors. eta vs tors. theta energy: -98.156 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1083.747917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.747917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.853075 (E_RNA) where: Base-Base interactions energy: -748.858 where: short stacking energy: -322.060 Base-Backbone interact. energy: 3.422 local terms energy: -338.417001 where: bonds (distance) C4'-P energy: -58.037 bonds (distance) P-C4' energy: -64.637 flat angles C4'-P-C4' energy: -79.757 flat angles P-C4'-P energy: -55.770 tors. eta vs tors. theta energy: -80.217 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -953.000802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.000802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.127009 (E_RNA) where: Base-Base interactions energy: -643.513 where: short stacking energy: -262.659 Base-Backbone interact. energy: -0.149 local terms energy: -310.464363 where: bonds (distance) C4'-P energy: -67.225 bonds (distance) P-C4' energy: -69.319 flat angles C4'-P-C4' energy: -65.080 flat angles P-C4'-P energy: -42.518 tors. eta vs tors. theta energy: -66.322 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -908.923121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.923121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.649693 (E_RNA) where: Base-Base interactions energy: -614.908 where: short stacking energy: -258.875 Base-Backbone interact. energy: -1.316 local terms energy: -293.425811 where: bonds (distance) C4'-P energy: -56.307 bonds (distance) P-C4' energy: -59.466 flat angles C4'-P-C4' energy: -73.803 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -66.040 Dist. restrs. and SS energy: 0.727 (S_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: 221 Temperature: 1.200000 Total energy: -870.297434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.297434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.263982 (E_RNA) where: Base-Base interactions energy: -570.632 where: short stacking energy: -241.598 Base-Backbone interact. energy: -1.152 local terms energy: -299.479845 where: bonds (distance) C4'-P energy: -61.250 bonds (distance) P-C4' energy: -59.426 flat angles C4'-P-C4' energy: -66.082 flat angles P-C4'-P energy: -44.474 tors. eta vs tors. theta energy: -68.248 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -829.796319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.796319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.371303 (E_RNA) where: Base-Base interactions energy: -573.371 where: short stacking energy: -236.187 Base-Backbone interact. energy: 0.696 local terms energy: -259.697035 where: bonds (distance) C4'-P energy: -50.788 bonds (distance) P-C4' energy: -50.893 flat angles C4'-P-C4' energy: -58.176 flat angles P-C4'-P energy: -44.864 tors. eta vs tors. theta energy: -54.976 Dist. restrs. and SS energy: 2.575 (S_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: 221 Temperature: 1.300000 Total energy: -769.706821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.706821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.575442 (E_RNA) where: Base-Base interactions energy: -503.324 where: short stacking energy: -200.082 Base-Backbone interact. energy: 6.784 local terms energy: -274.035533 where: bonds (distance) C4'-P energy: -62.874 bonds (distance) P-C4' energy: -62.588 flat angles C4'-P-C4' energy: -72.331 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -726.116104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.116104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.216574 (E_RNA) where: Base-Base interactions energy: -469.874 where: short stacking energy: -206.823 Base-Backbone interact. energy: -1.498 local terms energy: -258.845482 where: bonds (distance) C4'-P energy: -64.063 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -55.497 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -52.380 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1260.867926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.867926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.878287 (E_RNA) where: Base-Base interactions energy: -877.346 where: short stacking energy: -361.696 Base-Backbone interact. energy: -2.270 local terms energy: -385.262697 where: bonds (distance) C4'-P energy: -64.411 bonds (distance) P-C4' energy: -76.648 flat angles C4'-P-C4' energy: -76.162 flat angles P-C4'-P energy: -62.184 tors. eta vs tors. theta energy: -105.859 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1187.980468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.980468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.771282 (E_RNA) where: Base-Base interactions energy: -819.716 where: short stacking energy: -340.762 Base-Backbone interact. energy: -0.941 local terms energy: -368.114203 where: bonds (distance) C4'-P energy: -58.948 bonds (distance) P-C4' energy: -68.544 flat angles C4'-P-C4' energy: -77.658 flat angles P-C4'-P energy: -51.975 tors. eta vs tors. theta energy: -110.990 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1113.615846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.615846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.403634 (E_RNA) where: Base-Base interactions energy: -767.659 where: short stacking energy: -309.666 Base-Backbone interact. energy: -1.851 local terms energy: -344.893318 where: bonds (distance) C4'-P energy: -59.378 bonds (distance) P-C4' energy: -68.739 flat angles C4'-P-C4' energy: -66.847 flat angles P-C4'-P energy: -54.781 tors. eta vs tors. theta energy: -95.147 Dist. restrs. and SS energy: 0.788 (S_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: -1074.930759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.930759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.479680 (E_RNA) where: Base-Base interactions energy: -740.471 where: short stacking energy: -307.530 Base-Backbone interact. energy: -1.811 local terms energy: -333.197741 where: bonds (distance) C4'-P energy: -63.055 bonds (distance) P-C4' energy: -70.783 flat angles C4'-P-C4' energy: -69.969 flat angles P-C4'-P energy: -54.068 tors. eta vs tors. theta energy: -75.322 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -949.338366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.338366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.201581 (E_RNA) where: Base-Base interactions energy: -643.112 where: short stacking energy: -296.194 Base-Backbone interact. energy: -0.063 local terms energy: -307.026159 where: bonds (distance) C4'-P energy: -58.407 bonds (distance) P-C4' energy: -65.136 flat angles C4'-P-C4' energy: -61.524 flat angles P-C4'-P energy: -41.908 tors. eta vs tors. theta energy: -80.051 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -896.109706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.109706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.510807 (E_RNA) where: Base-Base interactions energy: -593.151 where: short stacking energy: -258.650 Base-Backbone interact. energy: -1.534 local terms energy: -304.826257 where: bonds (distance) C4'-P energy: -61.663 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -75.931 flat angles P-C4'-P energy: -45.643 tors. eta vs tors. theta energy: -72.537 Dist. restrs. and SS energy: 3.401 (S_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: 222 Temperature: 1.200000 Total energy: -899.913459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.913459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.014542 (E_RNA) where: Base-Base interactions energy: -620.818 where: short stacking energy: -248.521 Base-Backbone interact. energy: -0.954 local terms energy: -279.243110 where: bonds (distance) C4'-P energy: -50.796 bonds (distance) P-C4' energy: -64.301 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -71.839 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -798.635461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.635461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.766263 (E_RNA) where: Base-Base interactions energy: -510.654 where: short stacking energy: -201.816 Base-Backbone interact. energy: 0.061 local terms energy: -289.173015 where: bonds (distance) C4'-P energy: -64.950 bonds (distance) P-C4' energy: -63.962 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -49.009 tors. eta vs tors. theta energy: -53.883 Dist. restrs. and SS energy: 1.131 (S_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: 222 Temperature: 1.300000 Total energy: -763.655047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.655047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.472364 (E_RNA) where: Base-Base interactions energy: -513.097 where: short stacking energy: -224.289 Base-Backbone interact. energy: -1.406 local terms energy: -250.969474 where: bonds (distance) C4'-P energy: -59.989 bonds (distance) P-C4' energy: -57.344 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 1.817 (S_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: 222 Temperature: 1.350000 Total energy: -667.794186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.794186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.379673 (E_RNA) where: Base-Base interactions energy: -439.453 where: short stacking energy: -177.732 Base-Backbone interact. energy: -0.812 local terms energy: -231.114845 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -58.207 flat angles C4'-P-C4' energy: -52.559 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -44.749 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1257.289691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.289691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.038981 (E_RNA) where: Base-Base interactions energy: -877.997 where: short stacking energy: -362.295 Base-Backbone interact. energy: -2.356 local terms energy: -380.685727 where: bonds (distance) C4'-P energy: -67.256 bonds (distance) P-C4' energy: -71.326 flat angles C4'-P-C4' energy: -82.091 flat angles P-C4'-P energy: -53.355 tors. eta vs tors. theta energy: -106.657 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. 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: -1174.436741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.436741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.271239 (E_RNA) where: Base-Base interactions energy: -817.392 where: short stacking energy: -345.581 Base-Backbone interact. energy: -1.310 local terms energy: -356.569801 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -71.524 flat angles C4'-P-C4' energy: -77.028 flat angles P-C4'-P energy: -57.196 tors. eta vs tors. theta energy: -99.669 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1121.202675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.202675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.776291 (E_RNA) where: Base-Base interactions energy: -756.131 where: short stacking energy: -310.168 Base-Backbone interact. energy: -0.877 local terms energy: -365.768406 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -74.208 flat angles C4'-P-C4' energy: -76.613 flat angles P-C4'-P energy: -47.211 tors. eta vs tors. theta energy: -105.556 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1071.713030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.713030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.393204 (E_RNA) where: Base-Base interactions energy: -757.305 where: short stacking energy: -313.093 Base-Backbone interact. energy: -0.223 local terms energy: -314.865267 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -59.427 flat angles C4'-P-C4' energy: -78.202 flat angles P-C4'-P energy: -50.129 tors. eta vs tors. theta energy: -84.909 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -945.285128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.285128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.741549 (E_RNA) where: Base-Base interactions energy: -633.484 where: short stacking energy: -282.205 Base-Backbone interact. energy: -2.430 local terms energy: -309.827394 where: bonds (distance) C4'-P energy: -60.096 bonds (distance) P-C4' energy: -65.900 flat angles C4'-P-C4' energy: -64.199 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -82.820 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -901.858144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.858144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.409564 (E_RNA) where: Base-Base interactions energy: -598.375 where: short stacking energy: -255.550 Base-Backbone interact. energy: -1.369 local terms energy: -302.664735 where: bonds (distance) C4'-P energy: -64.146 bonds (distance) P-C4' energy: -61.772 flat angles C4'-P-C4' energy: -70.483 flat angles P-C4'-P energy: -40.633 tors. eta vs tors. theta energy: -65.631 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -860.421597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.421597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.800703 (E_RNA) where: Base-Base interactions energy: -572.315 where: short stacking energy: -244.210 Base-Backbone interact. energy: -0.798 local terms energy: -290.687583 where: bonds (distance) C4'-P energy: -63.012 bonds (distance) P-C4' energy: -64.635 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -47.255 tors. eta vs tors. theta energy: -68.239 Dist. restrs. and SS energy: 3.379 (S_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: 223 Temperature: 1.250000 Total energy: -839.089868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.089868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.849205 (E_RNA) where: Base-Base interactions energy: -556.924 where: short stacking energy: -230.427 Base-Backbone interact. energy: 0.176 local terms energy: -286.101689 where: bonds (distance) C4'-P energy: -51.402 bonds (distance) P-C4' energy: -62.443 flat angles C4'-P-C4' energy: -62.133 flat angles P-C4'-P energy: -46.580 tors. eta vs tors. theta energy: -63.543 Dist. restrs. and SS energy: 3.759 (S_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: 223 Temperature: 1.300000 Total energy: -797.354841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.354841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.173732 (E_RNA) where: Base-Base interactions energy: -513.064 where: short stacking energy: -199.415 Base-Backbone interact. energy: -1.711 local terms energy: -285.398061 where: bonds (distance) C4'-P energy: -63.130 bonds (distance) P-C4' energy: -65.908 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -57.173 Dist. restrs. and SS energy: 2.819 (S_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: 223 Temperature: 1.350000 Total energy: -648.132935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.132935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.044199 (E_RNA) where: Base-Base interactions energy: -425.192 where: short stacking energy: -175.842 Base-Backbone interact. energy: 0.377 local terms energy: -228.228807 where: bonds (distance) C4'-P energy: -60.789 bonds (distance) P-C4' energy: -54.439 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1256.292116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.292116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.402261 (E_RNA) where: Base-Base interactions energy: -864.963 where: short stacking energy: -369.172 Base-Backbone interact. energy: 2.192 local terms energy: -397.631708 where: bonds (distance) C4'-P energy: -70.827 bonds (distance) P-C4' energy: -72.184 flat angles C4'-P-C4' energy: -81.028 flat angles P-C4'-P energy: -58.244 tors. eta vs tors. theta energy: -115.348 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1172.849084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.849084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.605827 (E_RNA) where: Base-Base interactions energy: -817.920 where: short stacking energy: -346.812 Base-Backbone interact. energy: -0.639 local terms energy: -355.046479 where: bonds (distance) C4'-P energy: -55.653 bonds (distance) P-C4' energy: -65.173 flat angles C4'-P-C4' energy: -80.756 flat angles P-C4'-P energy: -50.475 tors. eta vs tors. theta energy: -102.989 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1127.377454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.377454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.614394 (E_RNA) where: Base-Base interactions energy: -768.200 where: short stacking energy: -315.310 Base-Backbone interact. energy: -0.412 local terms energy: -360.002274 where: bonds (distance) C4'-P energy: -63.472 bonds (distance) P-C4' energy: -70.375 flat angles C4'-P-C4' energy: -78.521 flat angles P-C4'-P energy: -49.428 tors. eta vs tors. theta energy: -98.205 Dist. restrs. and SS energy: 1.237 (S_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: 224 Temperature: 1.050000 Total energy: -1048.559690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.559690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.088476 (E_RNA) where: Base-Base interactions energy: -747.278 where: short stacking energy: -308.335 Base-Backbone interact. energy: -1.544 local terms energy: -300.266598 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -69.458 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -84.685 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -958.352541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.352541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.929833 (E_RNA) where: Base-Base interactions energy: -650.321 where: short stacking energy: -287.277 Base-Backbone interact. energy: 1.237 local terms energy: -309.845379 where: bonds (distance) C4'-P energy: -55.013 bonds (distance) P-C4' energy: -63.805 flat angles C4'-P-C4' energy: -67.540 flat angles P-C4'-P energy: -46.796 tors. eta vs tors. theta energy: -76.692 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -910.726528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.726528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.539888 (E_RNA) where: Base-Base interactions energy: -609.605 where: short stacking energy: -267.551 Base-Backbone interact. energy: -1.221 local terms energy: -301.713699 where: bonds (distance) C4'-P energy: -61.006 bonds (distance) P-C4' energy: -61.755 flat angles C4'-P-C4' energy: -63.031 flat angles P-C4'-P energy: -51.154 tors. eta vs tors. theta energy: -64.768 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -865.995356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.995356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.599596 (E_RNA) where: Base-Base interactions energy: -557.027 where: short stacking energy: -244.475 Base-Backbone interact. energy: -0.897 local terms energy: -308.675745 where: bonds (distance) C4'-P energy: -55.228 bonds (distance) P-C4' energy: -73.370 flat angles C4'-P-C4' energy: -70.410 flat angles P-C4'-P energy: -40.118 tors. eta vs tors. theta energy: -69.550 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -861.451831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.451831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.924751 (E_RNA) where: Base-Base interactions energy: -569.886 where: short stacking energy: -230.050 Base-Backbone interact. energy: 0.599 local terms energy: -295.637106 where: bonds (distance) C4'-P energy: -68.049 bonds (distance) P-C4' energy: -56.815 flat angles C4'-P-C4' energy: -59.858 flat angles P-C4'-P energy: -45.937 tors. eta vs tors. theta energy: -64.978 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -824.652320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.652320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.544936 (E_RNA) where: Base-Base interactions energy: -552.854 where: short stacking energy: -251.570 Base-Backbone interact. energy: -0.486 local terms energy: -272.204646 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -57.987 flat angles C4'-P-C4' energy: -66.117 flat angles P-C4'-P energy: -40.251 tors. eta vs tors. theta energy: -60.122 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -687.329861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.329861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.205697 (E_RNA) where: Base-Base interactions energy: -444.188 where: short stacking energy: -184.455 Base-Backbone interact. energy: -0.597 local terms energy: -245.420144 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -58.910 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -49.495 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1254.884318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.884318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.179769 (E_RNA) where: Base-Base interactions energy: -875.784 where: short stacking energy: -363.547 Base-Backbone interact. energy: -0.887 local terms energy: -379.509177 where: bonds (distance) C4'-P energy: -70.932 bonds (distance) P-C4' energy: -67.907 flat angles C4'-P-C4' energy: -76.054 flat angles P-C4'-P energy: -56.347 tors. eta vs tors. theta energy: -108.269 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1155.017340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.017340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.932431 (E_RNA) where: Base-Base interactions energy: -791.552 where: short stacking energy: -336.421 Base-Backbone interact. energy: -1.517 local terms energy: -367.864083 where: bonds (distance) C4'-P energy: -65.925 bonds (distance) P-C4' energy: -60.199 flat angles C4'-P-C4' energy: -73.170 flat angles P-C4'-P energy: -61.610 tors. eta vs tors. theta energy: -106.960 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1134.246189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.246189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.535623 (E_RNA) where: Base-Base interactions energy: -779.661 where: short stacking energy: -332.720 Base-Backbone interact. energy: -0.021 local terms energy: -355.853943 where: bonds (distance) C4'-P energy: -71.745 bonds (distance) P-C4' energy: -74.119 flat angles C4'-P-C4' energy: -64.877 flat angles P-C4'-P energy: -49.064 tors. eta vs tors. theta energy: -96.049 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1068.476187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.476187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.741757 (E_RNA) where: Base-Base interactions energy: -733.996 where: short stacking energy: -309.738 Base-Backbone interact. energy: -2.537 local terms energy: -332.208695 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -69.909 flat angles C4'-P-C4' energy: -69.624 flat angles P-C4'-P energy: -53.978 tors. eta vs tors. theta energy: -87.537 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -987.064474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.064474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.888003 (E_RNA) where: Base-Base interactions energy: -667.663 where: short stacking energy: -271.108 Base-Backbone interact. energy: -1.709 local terms energy: -318.516109 where: bonds (distance) C4'-P energy: -64.246 bonds (distance) P-C4' energy: -63.564 flat angles C4'-P-C4' energy: -64.722 flat angles P-C4'-P energy: -46.156 tors. eta vs tors. theta energy: -79.828 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -901.265084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.265084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.937297 (E_RNA) where: Base-Base interactions energy: -611.515 where: short stacking energy: -246.919 Base-Backbone interact. energy: -1.673 local terms energy: -289.749425 where: bonds (distance) C4'-P energy: -57.444 bonds (distance) P-C4' energy: -62.491 flat angles C4'-P-C4' energy: -58.504 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -72.498 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -890.740813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.740813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.571121 (E_RNA) where: Base-Base interactions energy: -602.254 where: short stacking energy: -268.603 Base-Backbone interact. energy: -1.168 local terms energy: -288.149005 where: bonds (distance) C4'-P energy: -56.881 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -68.629 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -70.513 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -859.099365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.099365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.121521 (E_RNA) where: Base-Base interactions energy: -609.613 where: short stacking energy: -246.174 Base-Backbone interact. energy: -0.104 local terms energy: -258.404147 where: bonds (distance) C4'-P energy: -52.270 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -60.307 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -64.730 Dist. restrs. and SS energy: 9.022 (S_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: 225 Temperature: 1.300000 Total energy: -776.350110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.350110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.656801 (E_RNA) where: Base-Base interactions energy: -507.488 where: short stacking energy: -213.959 Base-Backbone interact. energy: -1.072 local terms energy: -269.096652 where: bonds (distance) C4'-P energy: -60.869 bonds (distance) P-C4' energy: -65.546 flat angles C4'-P-C4' energy: -61.399 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -672.358802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.358802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.129652 (E_RNA) where: Base-Base interactions energy: -440.402 where: short stacking energy: -179.556 Base-Backbone interact. energy: -2.194 local terms energy: -234.534162 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -62.169 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1259.311454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.311454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.303302 (E_RNA) where: Base-Base interactions energy: -894.807 where: short stacking energy: -364.005 Base-Backbone interact. energy: -1.876 local terms energy: -363.620546 where: bonds (distance) C4'-P energy: -76.059 bonds (distance) P-C4' energy: -59.235 flat angles C4'-P-C4' energy: -71.463 flat angles P-C4'-P energy: -48.177 tors. eta vs tors. theta energy: -108.687 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1165.619535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.619535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.071402 (E_RNA) where: Base-Base interactions energy: -805.937 where: short stacking energy: -343.995 Base-Backbone interact. energy: -2.089 local terms energy: -358.045897 where: bonds (distance) C4'-P energy: -61.779 bonds (distance) P-C4' energy: -60.908 flat angles C4'-P-C4' energy: -76.147 flat angles P-C4'-P energy: -55.028 tors. eta vs tors. theta energy: -104.184 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1136.114653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.114653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.302058 (E_RNA) where: Base-Base interactions energy: -781.202 where: short stacking energy: -329.229 Base-Backbone interact. energy: 0.973 local terms energy: -359.072630 where: bonds (distance) C4'-P energy: -69.921 bonds (distance) P-C4' energy: -63.545 flat angles C4'-P-C4' energy: -74.935 flat angles P-C4'-P energy: -53.960 tors. eta vs tors. theta energy: -96.712 Dist. restrs. and SS energy: 3.187 (S_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: 226 Temperature: 1.050000 Total energy: -1083.477137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.477137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.328772 (E_RNA) where: Base-Base interactions energy: -751.406 where: short stacking energy: -315.547 Base-Backbone interact. energy: -0.485 local terms energy: -332.438235 where: bonds (distance) C4'-P energy: -60.902 bonds (distance) P-C4' energy: -69.892 flat angles C4'-P-C4' energy: -62.515 flat angles P-C4'-P energy: -46.793 tors. eta vs tors. theta energy: -92.336 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -985.023546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.023546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.263989 (E_RNA) where: Base-Base interactions energy: -675.664 where: short stacking energy: -329.271 Base-Backbone interact. energy: 0.424 local terms energy: -313.023359 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -76.991 flat angles P-C4'-P energy: -45.893 tors. eta vs tors. theta energy: -94.840 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -933.229468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.229468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.136032 (E_RNA) where: Base-Base interactions energy: -625.948 where: short stacking energy: -273.003 Base-Backbone interact. energy: -0.262 local terms energy: -307.926758 where: bonds (distance) C4'-P energy: -58.838 bonds (distance) P-C4' energy: -70.488 flat angles C4'-P-C4' energy: -63.995 flat angles P-C4'-P energy: -39.398 tors. eta vs tors. theta energy: -75.207 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -886.623986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.623986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.894308 (E_RNA) where: Base-Base interactions energy: -591.074 where: short stacking energy: -258.854 Base-Backbone interact. energy: -0.184 local terms energy: -298.636150 where: bonds (distance) C4'-P energy: -63.420 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -65.726 flat angles P-C4'-P energy: -44.063 tors. eta vs tors. theta energy: -71.907 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -811.335595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.335595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.022341 (E_RNA) where: Base-Base interactions energy: -531.701 where: short stacking energy: -240.915 Base-Backbone interact. energy: -1.768 local terms energy: -278.553273 where: bonds (distance) C4'-P energy: -50.757 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -63.421 flat angles P-C4'-P energy: -47.607 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 0.687 (S_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: 226 Temperature: 1.300000 Total energy: -798.924325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.924325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.325636 (E_RNA) where: Base-Base interactions energy: -537.087 where: short stacking energy: -238.363 Base-Backbone interact. energy: 0.172 local terms energy: -265.410940 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -59.156 flat angles C4'-P-C4' energy: -51.081 flat angles P-C4'-P energy: -45.429 tors. eta vs tors. theta energy: -57.281 Dist. restrs. and SS energy: 3.401 (S_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: 226 Temperature: 1.350000 Total energy: -719.632994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.632994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.634301 (E_RNA) where: Base-Base interactions energy: -472.551 where: short stacking energy: -201.012 Base-Backbone interact. energy: -1.694 local terms energy: -251.389039 where: bonds (distance) C4'-P energy: -62.107 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -67.709 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1264.253277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.253277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.095585 (E_RNA) where: Base-Base interactions energy: -894.976 where: short stacking energy: -363.357 Base-Backbone interact. energy: -1.657 local terms energy: -368.463051 where: bonds (distance) C4'-P energy: -63.210 bonds (distance) P-C4' energy: -64.982 flat angles C4'-P-C4' energy: -72.583 flat angles P-C4'-P energy: -56.317 tors. eta vs tors. theta energy: -111.370 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1168.233777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.233777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.344659 (E_RNA) where: Base-Base interactions energy: -822.668 where: short stacking energy: -353.923 Base-Backbone interact. energy: 0.465 local terms energy: -348.141637 where: bonds (distance) C4'-P energy: -68.973 bonds (distance) P-C4' energy: -63.275 flat angles C4'-P-C4' energy: -67.723 flat angles P-C4'-P energy: -48.685 tors. eta vs tors. theta energy: -99.486 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1134.262127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.262127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.336557 (E_RNA) where: Base-Base interactions energy: -796.597 where: short stacking energy: -316.248 Base-Backbone interact. energy: -0.089 local terms energy: -338.650202 where: bonds (distance) C4'-P energy: -69.916 bonds (distance) P-C4' energy: -60.858 flat angles C4'-P-C4' energy: -74.360 flat angles P-C4'-P energy: -45.200 tors. eta vs tors. theta energy: -88.316 Dist. restrs. and SS energy: 1.074 (S_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: 227 Temperature: 1.050000 Total energy: -1084.498449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.498449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.595009 (E_RNA) where: Base-Base interactions energy: -745.849 where: short stacking energy: -315.764 Base-Backbone interact. energy: -1.995 local terms energy: -337.750633 where: bonds (distance) C4'-P energy: -64.025 bonds (distance) P-C4' energy: -63.002 flat angles C4'-P-C4' energy: -72.429 flat angles P-C4'-P energy: -46.231 tors. eta vs tors. theta energy: -92.064 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -932.119354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.119354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.405838 (E_RNA) where: Base-Base interactions energy: -628.268 where: short stacking energy: -276.264 Base-Backbone interact. energy: -0.030 local terms energy: -306.108372 where: bonds (distance) C4'-P energy: -55.676 bonds (distance) P-C4' energy: -54.544 flat angles C4'-P-C4' energy: -77.126 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -82.754 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -931.411202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.411202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.793079 (E_RNA) where: Base-Base interactions energy: -632.968 where: short stacking energy: -272.781 Base-Backbone interact. energy: 0.243 local terms energy: -305.068537 where: bonds (distance) C4'-P energy: -62.373 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -58.243 flat angles P-C4'-P energy: -50.238 tors. eta vs tors. theta energy: -75.167 Dist. restrs. and SS energy: 6.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -876.408539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.408539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.677952 (E_RNA) where: Base-Base interactions energy: -591.165 where: short stacking energy: -254.321 Base-Backbone interact. energy: -1.507 local terms energy: -286.006308 where: bonds (distance) C4'-P energy: -60.353 bonds (distance) P-C4' energy: -67.202 flat angles C4'-P-C4' energy: -59.207 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -61.122 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -794.809232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.809232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.001918 (E_RNA) where: Base-Base interactions energy: -546.827 where: short stacking energy: -230.529 Base-Backbone interact. energy: -1.556 local terms energy: -247.618780 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -55.154 flat angles C4'-P-C4' energy: -59.046 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -54.747 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -801.582304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.582304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.484865 (E_RNA) where: Base-Base interactions energy: -515.094 where: short stacking energy: -229.029 Base-Backbone interact. energy: -0.061 local terms energy: -287.330112 where: bonds (distance) C4'-P energy: -57.146 bonds (distance) P-C4' energy: -67.921 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -45.536 tors. eta vs tors. theta energy: -61.856 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -660.767022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.767022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.840920 (E_RNA) where: Base-Base interactions energy: -428.474 where: short stacking energy: -179.113 Base-Backbone interact. energy: -1.160 local terms energy: -238.206277 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -70.475 flat angles C4'-P-C4' energy: -52.782 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -33.366 Dist. restrs. and SS energy: 7.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1255.455977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.455977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.265162 (E_RNA) where: Base-Base interactions energy: -875.943 where: short stacking energy: -359.316 Base-Backbone interact. energy: -3.604 local terms energy: -376.718522 where: bonds (distance) C4'-P energy: -65.446 bonds (distance) P-C4' energy: -70.775 flat angles C4'-P-C4' energy: -82.780 flat angles P-C4'-P energy: -52.070 tors. eta vs tors. theta energy: -105.647 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1191.459707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.459707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.722872 (E_RNA) where: Base-Base interactions energy: -838.087 where: short stacking energy: -342.612 Base-Backbone interact. energy: -2.128 local terms energy: -352.507979 where: bonds (distance) C4'-P energy: -69.692 bonds (distance) P-C4' energy: -60.309 flat angles C4'-P-C4' energy: -74.416 flat angles P-C4'-P energy: -43.956 tors. eta vs tors. theta energy: -104.135 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1119.842182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.842182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.671769 (E_RNA) where: Base-Base interactions energy: -775.695 where: short stacking energy: -319.952 Base-Backbone interact. energy: 3.611 local terms energy: -348.588504 where: bonds (distance) C4'-P energy: -55.499 bonds (distance) P-C4' energy: -78.751 flat angles C4'-P-C4' energy: -70.945 flat angles P-C4'-P energy: -55.400 tors. eta vs tors. theta energy: -87.994 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1100.346103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.346103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.059088 (E_RNA) where: Base-Base interactions energy: -760.342 where: short stacking energy: -318.321 Base-Backbone interact. energy: -2.795 local terms energy: -338.921963 where: bonds (distance) C4'-P energy: -59.751 bonds (distance) P-C4' energy: -66.464 flat angles C4'-P-C4' energy: -66.237 flat angles P-C4'-P energy: -53.125 tors. eta vs tors. theta energy: -93.345 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -953.767253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.767253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.604938 (E_RNA) where: Base-Base interactions energy: -637.957 where: short stacking energy: -288.120 Base-Backbone interact. energy: -0.622 local terms energy: -317.025599 where: bonds (distance) C4'-P energy: -62.486 bonds (distance) P-C4' energy: -67.525 flat angles C4'-P-C4' energy: -68.687 flat angles P-C4'-P energy: -43.186 tors. eta vs tors. theta energy: -75.141 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -929.419862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.419862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.675090 (E_RNA) where: Base-Base interactions energy: -625.421 where: short stacking energy: -283.082 Base-Backbone interact. energy: -0.177 local terms energy: -305.077637 where: bonds (distance) C4'-P energy: -51.737 bonds (distance) P-C4' energy: -55.253 flat angles C4'-P-C4' energy: -77.397 flat angles P-C4'-P energy: -46.390 tors. eta vs tors. theta energy: -74.302 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -867.962346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.962346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.470614 (E_RNA) where: Base-Base interactions energy: -569.020 where: short stacking energy: -234.348 Base-Backbone interact. energy: -0.512 local terms energy: -300.939018 where: bonds (distance) C4'-P energy: -68.722 bonds (distance) P-C4' energy: -58.172 flat angles C4'-P-C4' energy: -72.691 flat angles P-C4'-P energy: -39.278 tors. eta vs tors. theta energy: -62.076 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -796.074019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.074019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.889036 (E_RNA) where: Base-Base interactions energy: -523.090 where: short stacking energy: -221.598 Base-Backbone interact. energy: -0.350 local terms energy: -275.448333 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -67.281 flat angles C4'-P-C4' energy: -57.514 flat angles P-C4'-P energy: -42.690 tors. eta vs tors. theta energy: -63.891 Dist. restrs. and SS energy: 2.815 (S_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: 228 Temperature: 1.300000 Total energy: -808.952215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.952215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.235450 (E_RNA) where: Base-Base interactions energy: -538.197 where: short stacking energy: -241.479 Base-Backbone interact. energy: -1.585 local terms energy: -270.453109 where: bonds (distance) C4'-P energy: -50.680 bonds (distance) P-C4' energy: -65.369 flat angles C4'-P-C4' energy: -55.684 flat angles P-C4'-P energy: -43.789 tors. eta vs tors. theta energy: -54.931 Dist. restrs. and SS energy: 1.283 (S_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: 228 Temperature: 1.350000 Total energy: -701.683013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.683013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.652259 (E_RNA) where: Base-Base interactions energy: -491.711 where: short stacking energy: -203.014 Base-Backbone interact. energy: 0.197 local terms energy: -215.138590 where: bonds (distance) C4'-P energy: -58.825 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1268.024869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.024869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.833646 (E_RNA) where: Base-Base interactions energy: -884.950 where: short stacking energy: -363.448 Base-Backbone interact. energy: 0.328 local terms energy: -384.211422 where: bonds (distance) C4'-P energy: -78.609 bonds (distance) P-C4' energy: -60.682 flat angles C4'-P-C4' energy: -80.466 flat angles P-C4'-P energy: -52.458 tors. eta vs tors. theta energy: -111.997 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1179.996056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.996056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.179919 (E_RNA) where: Base-Base interactions energy: -812.039 where: short stacking energy: -342.291 Base-Backbone interact. energy: 4.102 local terms energy: -373.243049 where: bonds (distance) C4'-P energy: -76.236 bonds (distance) P-C4' energy: -66.193 flat angles C4'-P-C4' energy: -72.474 flat angles P-C4'-P energy: -54.684 tors. eta vs tors. theta energy: -103.657 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1145.838322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.838322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.663931 (E_RNA) where: Base-Base interactions energy: -807.633 where: short stacking energy: -327.676 Base-Backbone interact. energy: -0.727 local terms energy: -343.303914 where: bonds (distance) C4'-P energy: -60.316 bonds (distance) P-C4' energy: -68.811 flat angles C4'-P-C4' energy: -69.594 flat angles P-C4'-P energy: -46.838 tors. eta vs tors. theta energy: -97.745 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1088.281797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.281797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.421703 (E_RNA) where: Base-Base interactions energy: -732.783 where: short stacking energy: -314.401 Base-Backbone interact. energy: -2.941 local terms energy: -353.697802 where: bonds (distance) C4'-P energy: -70.120 bonds (distance) P-C4' energy: -64.965 flat angles C4'-P-C4' energy: -78.988 flat angles P-C4'-P energy: -49.792 tors. eta vs tors. theta energy: -89.833 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -949.478618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.478618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.636144 (E_RNA) where: Base-Base interactions energy: -624.525 where: short stacking energy: -280.114 Base-Backbone interact. energy: 0.667 local terms energy: -328.778395 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -67.621 flat angles C4'-P-C4' energy: -80.270 flat angles P-C4'-P energy: -55.718 tors. eta vs tors. theta energy: -77.523 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -968.323615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.323615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.187263 (E_RNA) where: Base-Base interactions energy: -643.453 where: short stacking energy: -270.285 Base-Backbone interact. energy: -1.249 local terms energy: -324.484592 where: bonds (distance) C4'-P energy: -64.620 bonds (distance) P-C4' energy: -67.474 flat angles C4'-P-C4' energy: -71.682 flat angles P-C4'-P energy: -47.899 tors. eta vs tors. theta energy: -72.811 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -899.647154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.647154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.201267 (E_RNA) where: Base-Base interactions energy: -610.684 where: short stacking energy: -265.673 Base-Backbone interact. energy: -0.771 local terms energy: -292.746532 where: bonds (distance) C4'-P energy: -54.235 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -65.651 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -77.304 Dist. restrs. and SS energy: 4.554 (S_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: 229 Temperature: 1.250000 Total energy: -824.160824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.160824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.212034 (E_RNA) where: Base-Base interactions energy: -581.443 where: short stacking energy: -245.245 Base-Backbone interact. energy: -0.582 local terms energy: -244.187068 where: bonds (distance) C4'-P energy: -62.566 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -58.962 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -55.776 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -808.013119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.013119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.621627 (E_RNA) where: Base-Base interactions energy: -537.322 where: short stacking energy: -228.247 Base-Backbone interact. energy: -0.566 local terms energy: -271.733389 where: bonds (distance) C4'-P energy: -62.538 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -57.475 flat angles P-C4'-P energy: -44.373 tors. eta vs tors. theta energy: -63.679 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -704.436465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.436465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.117459 (E_RNA) where: Base-Base interactions energy: -479.995 where: short stacking energy: -198.194 Base-Backbone interact. energy: -1.891 local terms energy: -232.231746 where: bonds (distance) C4'-P energy: -58.644 bonds (distance) P-C4' energy: -58.359 flat angles C4'-P-C4' energy: -57.833 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 9.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1250.243072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.243072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.762713 (E_RNA) where: Base-Base interactions energy: -859.540 where: short stacking energy: -352.937 Base-Backbone interact. energy: -0.924 local terms energy: -391.299042 where: bonds (distance) C4'-P energy: -72.246 bonds (distance) P-C4' energy: -69.572 flat angles C4'-P-C4' energy: -82.802 flat angles P-C4'-P energy: -54.535 tors. eta vs tors. theta energy: -112.144 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1168.723139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.723139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.178361 (E_RNA) where: Base-Base interactions energy: -806.478 where: short stacking energy: -343.594 Base-Backbone interact. energy: 3.482 local terms energy: -369.182255 where: bonds (distance) C4'-P energy: -69.166 bonds (distance) P-C4' energy: -73.004 flat angles C4'-P-C4' energy: -72.985 flat angles P-C4'-P energy: -53.946 tors. eta vs tors. theta energy: -100.082 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1113.860353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.860353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.495067 (E_RNA) where: Base-Base interactions energy: -778.657 where: short stacking energy: -307.425 Base-Backbone interact. energy: -0.809 local terms energy: -335.028953 where: bonds (distance) C4'-P energy: -61.004 bonds (distance) P-C4' energy: -62.385 flat angles C4'-P-C4' energy: -76.011 flat angles P-C4'-P energy: -41.221 tors. eta vs tors. theta energy: -94.408 Dist. restrs. and SS energy: 0.635 (S_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: 230 Temperature: 1.050000 Total energy: -1065.054967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.054967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.738806 (E_RNA) where: Base-Base interactions energy: -718.041 where: short stacking energy: -315.452 Base-Backbone interact. energy: -1.447 local terms energy: -346.251070 where: bonds (distance) C4'-P energy: -75.176 bonds (distance) P-C4' energy: -54.350 flat angles C4'-P-C4' energy: -77.213 flat angles P-C4'-P energy: -55.882 tors. eta vs tors. theta energy: -83.631 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -961.367701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.367701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.803910 (E_RNA) where: Base-Base interactions energy: -649.796 where: short stacking energy: -292.677 Base-Backbone interact. energy: -2.343 local terms energy: -309.664524 where: bonds (distance) C4'-P energy: -57.590 bonds (distance) P-C4' energy: -59.380 flat angles C4'-P-C4' energy: -71.826 flat angles P-C4'-P energy: -42.864 tors. eta vs tors. theta energy: -78.005 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -913.151236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.151236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.859345 (E_RNA) where: Base-Base interactions energy: -617.030 where: short stacking energy: -271.873 Base-Backbone interact. energy: -0.934 local terms energy: -295.895054 where: bonds (distance) C4'-P energy: -56.541 bonds (distance) P-C4' energy: -62.762 flat angles C4'-P-C4' energy: -59.859 flat angles P-C4'-P energy: -42.271 tors. eta vs tors. theta energy: -74.461 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -878.146399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.146399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.935185 (E_RNA) where: Base-Base interactions energy: -567.906 where: short stacking energy: -259.206 Base-Backbone interact. energy: -0.225 local terms energy: -310.804021 where: bonds (distance) C4'-P energy: -56.263 bonds (distance) P-C4' energy: -71.441 flat angles C4'-P-C4' energy: -70.553 flat angles P-C4'-P energy: -39.119 tors. eta vs tors. theta energy: -73.428 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -841.699652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.699652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.510392 (E_RNA) where: Base-Base interactions energy: -573.127 where: short stacking energy: -238.640 Base-Backbone interact. energy: -0.801 local terms energy: -270.582878 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -67.421 flat angles C4'-P-C4' energy: -61.040 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -59.374 Dist. restrs. and SS energy: 2.811 (S_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: 230 Temperature: 1.300000 Total energy: -805.569589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.569589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.581648 (E_RNA) where: Base-Base interactions energy: -521.244 where: short stacking energy: -230.571 Base-Backbone interact. energy: -1.157 local terms energy: -288.181106 where: bonds (distance) C4'-P energy: -54.439 bonds (distance) P-C4' energy: -71.133 flat angles C4'-P-C4' energy: -62.324 flat angles P-C4'-P energy: -45.854 tors. eta vs tors. theta energy: -54.431 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -640.444495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.444495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.118572 (E_RNA) where: Base-Base interactions energy: -426.263 where: short stacking energy: -174.273 Base-Backbone interact. energy: -0.238 local terms energy: -219.617269 where: bonds (distance) C4'-P energy: -55.784 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1255.314083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.314083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.681239 (E_RNA) where: Base-Base interactions energy: -887.711 where: short stacking energy: -351.500 Base-Backbone interact. energy: 0.415 local terms energy: -369.385264 where: bonds (distance) C4'-P energy: -72.725 bonds (distance) P-C4' energy: -57.358 flat angles C4'-P-C4' energy: -82.488 flat angles P-C4'-P energy: -52.954 tors. eta vs tors. theta energy: -103.861 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1140.443174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.443174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.020246 (E_RNA) where: Base-Base interactions energy: -777.064 where: short stacking energy: -324.637 Base-Backbone interact. energy: 0.723 local terms energy: -368.679393 where: bonds (distance) C4'-P energy: -62.035 bonds (distance) P-C4' energy: -78.587 flat angles C4'-P-C4' energy: -78.614 flat angles P-C4'-P energy: -44.242 tors. eta vs tors. theta energy: -105.202 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1118.876823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.876823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.432682 (E_RNA) where: Base-Base interactions energy: -769.910 where: short stacking energy: -320.864 Base-Backbone interact. energy: 0.144 local terms energy: -350.667031 where: bonds (distance) C4'-P energy: -69.720 bonds (distance) P-C4' energy: -74.267 flat angles C4'-P-C4' energy: -77.052 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -91.582 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1084.312301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.312301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.007384 (E_RNA) where: Base-Base interactions energy: -759.350 where: short stacking energy: -313.895 Base-Backbone interact. energy: -0.859 local terms energy: -324.797976 where: bonds (distance) C4'-P energy: -53.622 bonds (distance) P-C4' energy: -75.119 flat angles C4'-P-C4' energy: -73.365 flat angles P-C4'-P energy: -42.105 tors. eta vs tors. theta energy: -80.586 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -945.536888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.536888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.265843 (E_RNA) where: Base-Base interactions energy: -641.664 where: short stacking energy: -276.248 Base-Backbone interact. energy: 3.413 local terms energy: -308.014877 where: bonds (distance) C4'-P energy: -69.979 bonds (distance) P-C4' energy: -55.463 flat angles C4'-P-C4' energy: -66.435 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -75.153 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -930.833224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.833224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.664609 (E_RNA) where: Base-Base interactions energy: -603.817 where: short stacking energy: -265.120 Base-Backbone interact. energy: -1.135 local terms energy: -326.712651 where: bonds (distance) C4'-P energy: -68.648 bonds (distance) P-C4' energy: -64.023 flat angles C4'-P-C4' energy: -67.575 flat angles P-C4'-P energy: -53.096 tors. eta vs tors. theta energy: -73.371 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -906.733275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.733275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.243012 (E_RNA) where: Base-Base interactions energy: -613.709 where: short stacking energy: -270.762 Base-Backbone interact. energy: -1.220 local terms energy: -294.313131 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -57.878 flat angles C4'-P-C4' energy: -65.730 flat angles P-C4'-P energy: -41.437 tors. eta vs tors. theta energy: -75.809 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -832.422275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.422275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.117122 (E_RNA) where: Base-Base interactions energy: -549.797 where: short stacking energy: -234.044 Base-Backbone interact. energy: -3.151 local terms energy: -280.169504 where: bonds (distance) C4'-P energy: -54.845 bonds (distance) P-C4' energy: -54.485 flat angles C4'-P-C4' energy: -63.996 flat angles P-C4'-P energy: -48.110 tors. eta vs tors. theta energy: -58.735 Dist. restrs. and SS energy: 0.695 (S_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: 231 Temperature: 1.300000 Total energy: -746.132087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.132087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.911551 (E_RNA) where: Base-Base interactions energy: -487.748 where: short stacking energy: -203.283 Base-Backbone interact. energy: 0.950 local terms energy: -261.113317 where: bonds (distance) C4'-P energy: -58.451 bonds (distance) P-C4' energy: -63.916 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 1.779 (S_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: 231 Temperature: 1.350000 Total energy: -721.460164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.460164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.866326 (E_RNA) where: Base-Base interactions energy: -476.300 where: short stacking energy: -194.795 Base-Backbone interact. energy: -0.808 local terms energy: -249.758404 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -56.119 flat angles C4'-P-C4' energy: -58.990 flat angles P-C4'-P energy: -45.439 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1242.321077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.321077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.117451 (E_RNA) where: Base-Base interactions energy: -865.858 where: short stacking energy: -351.491 Base-Backbone interact. energy: -0.038 local terms energy: -377.220968 where: bonds (distance) C4'-P energy: -69.079 bonds (distance) P-C4' energy: -63.463 flat angles C4'-P-C4' energy: -80.292 flat angles P-C4'-P energy: -57.303 tors. eta vs tors. theta energy: -107.083 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1177.961694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.961694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.292906 (E_RNA) where: Base-Base interactions energy: -802.850 where: short stacking energy: -346.698 Base-Backbone interact. energy: -1.292 local terms energy: -374.150564 where: bonds (distance) C4'-P energy: -71.160 bonds (distance) P-C4' energy: -65.107 flat angles C4'-P-C4' energy: -72.713 flat angles P-C4'-P energy: -60.227 tors. eta vs tors. theta energy: -104.943 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1107.850873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.850873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.493147 (E_RNA) where: Base-Base interactions energy: -758.644 where: short stacking energy: -335.240 Base-Backbone interact. energy: 0.102 local terms energy: -350.951121 where: bonds (distance) C4'-P energy: -60.970 bonds (distance) P-C4' energy: -70.096 flat angles C4'-P-C4' energy: -79.230 flat angles P-C4'-P energy: -44.736 tors. eta vs tors. theta energy: -95.919 Dist. restrs. and SS energy: 1.642 (S_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: 232 Temperature: 1.050000 Total energy: -1090.657844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.657844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.478045 (E_RNA) where: Base-Base interactions energy: -746.621 where: short stacking energy: -313.209 Base-Backbone interact. energy: -1.690 local terms energy: -343.167491 where: bonds (distance) C4'-P energy: -65.346 bonds (distance) P-C4' energy: -72.595 flat angles C4'-P-C4' energy: -71.209 flat angles P-C4'-P energy: -46.238 tors. eta vs tors. theta energy: -87.779 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -947.355965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.355965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.799980 (E_RNA) where: Base-Base interactions energy: -656.355 where: short stacking energy: -280.636 Base-Backbone interact. energy: -0.031 local terms energy: -291.413293 where: bonds (distance) C4'-P energy: -55.972 bonds (distance) P-C4' energy: -71.125 flat angles C4'-P-C4' energy: -58.505 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -75.967 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -947.462613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.462613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.769024 (E_RNA) where: Base-Base interactions energy: -633.386 where: short stacking energy: -265.332 Base-Backbone interact. energy: -2.043 local terms energy: -313.339648 where: bonds (distance) C4'-P energy: -60.479 bonds (distance) P-C4' energy: -55.520 flat angles C4'-P-C4' energy: -77.171 flat angles P-C4'-P energy: -46.090 tors. eta vs tors. theta energy: -74.080 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -865.135757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.135757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.746076 (E_RNA) where: Base-Base interactions energy: -576.878 where: short stacking energy: -223.607 Base-Backbone interact. energy: 2.619 local terms energy: -293.487433 where: bonds (distance) C4'-P energy: -57.822 bonds (distance) P-C4' energy: -61.167 flat angles C4'-P-C4' energy: -63.510 flat angles P-C4'-P energy: -42.979 tors. eta vs tors. theta energy: -68.009 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -834.801751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.801751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.841341 (E_RNA) where: Base-Base interactions energy: -561.573 where: short stacking energy: -242.247 Base-Backbone interact. energy: -2.639 local terms energy: -272.630115 where: bonds (distance) C4'-P energy: -57.997 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -65.174 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -62.933 Dist. restrs. and SS energy: 2.040 (S_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: 232 Temperature: 1.300000 Total energy: -756.578157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.578157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.684199 (E_RNA) where: Base-Base interactions energy: -491.891 where: short stacking energy: -201.679 Base-Backbone interact. energy: 3.420 local terms energy: -273.213066 where: bonds (distance) C4'-P energy: -62.597 bonds (distance) P-C4' energy: -66.664 flat angles C4'-P-C4' energy: -64.394 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -53.430 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -765.258834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.258834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.542711 (E_RNA) where: Base-Base interactions energy: -534.867 where: short stacking energy: -218.038 Base-Backbone interact. energy: -0.904 local terms energy: -230.771881 where: bonds (distance) C4'-P energy: -53.526 bonds (distance) P-C4' energy: -64.175 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -44.355 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1255.766076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.766076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.567762 (E_RNA) where: Base-Base interactions energy: -867.442 where: short stacking energy: -358.512 Base-Backbone interact. energy: -0.981 local terms energy: -388.144697 where: bonds (distance) C4'-P energy: -71.959 bonds (distance) P-C4' energy: -74.814 flat angles C4'-P-C4' energy: -75.398 flat angles P-C4'-P energy: -53.958 tors. eta vs tors. theta energy: -112.016 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1151.475004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.475004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.293200 (E_RNA) where: Base-Base interactions energy: -787.473 where: short stacking energy: -315.366 Base-Backbone interact. energy: 0.989 local terms energy: -365.808363 where: bonds (distance) C4'-P energy: -74.253 bonds (distance) P-C4' energy: -71.025 flat angles C4'-P-C4' energy: -73.834 flat angles P-C4'-P energy: -44.569 tors. eta vs tors. theta energy: -102.127 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1106.591000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.591000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.958820 (E_RNA) where: Base-Base interactions energy: -755.571 where: short stacking energy: -317.164 Base-Backbone interact. energy: 3.494 local terms energy: -355.881668 where: bonds (distance) C4'-P energy: -62.446 bonds (distance) P-C4' energy: -65.312 flat angles C4'-P-C4' energy: -75.543 flat angles P-C4'-P energy: -61.004 tors. eta vs tors. theta energy: -91.577 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1053.477658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.477658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.880975 (E_RNA) where: Base-Base interactions energy: -722.935 where: short stacking energy: -302.180 Base-Backbone interact. energy: -0.896 local terms energy: -330.050396 where: bonds (distance) C4'-P energy: -61.009 bonds (distance) P-C4' energy: -66.613 flat angles C4'-P-C4' energy: -70.317 flat angles P-C4'-P energy: -42.667 tors. eta vs tors. theta energy: -89.444 Dist. restrs. and SS energy: 0.403 (S_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: 233 Temperature: 1.100000 Total energy: -957.329823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.329823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.253795 (E_RNA) where: Base-Base interactions energy: -643.371 where: short stacking energy: -297.224 Base-Backbone interact. energy: -0.998 local terms energy: -316.884863 where: bonds (distance) C4'-P energy: -58.594 bonds (distance) P-C4' energy: -64.711 flat angles C4'-P-C4' energy: -69.208 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -86.738 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -926.101334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.101334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.085603 (E_RNA) where: Base-Base interactions energy: -613.065 where: short stacking energy: -258.028 Base-Backbone interact. energy: -0.418 local terms energy: -313.602884 where: bonds (distance) C4'-P energy: -61.386 bonds (distance) P-C4' energy: -61.544 flat angles C4'-P-C4' energy: -66.865 flat angles P-C4'-P energy: -53.029 tors. eta vs tors. theta energy: -70.778 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -880.010126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.010126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.389191 (E_RNA) where: Base-Base interactions energy: -601.413 where: short stacking energy: -267.719 Base-Backbone interact. energy: 3.998 local terms energy: -283.974657 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -59.804 flat angles C4'-P-C4' energy: -62.108 flat angles P-C4'-P energy: -50.519 tors. eta vs tors. theta energy: -65.841 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -835.480341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.480341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.411695 (E_RNA) where: Base-Base interactions energy: -555.909 where: short stacking energy: -251.489 Base-Backbone interact. energy: -1.982 local terms energy: -278.521423 where: bonds (distance) C4'-P energy: -55.396 bonds (distance) P-C4' energy: -57.857 flat angles C4'-P-C4' energy: -65.576 flat angles P-C4'-P energy: -37.130 tors. eta vs tors. theta energy: -62.562 Dist. restrs. and SS energy: 0.931 (S_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: 233 Temperature: 1.300000 Total energy: -689.140541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.140541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.953510 (E_RNA) where: Base-Base interactions energy: -460.862 where: short stacking energy: -187.844 Base-Backbone interact. energy: -1.528 local terms energy: -231.563178 where: bonds (distance) C4'-P energy: -58.414 bonds (distance) P-C4' energy: -54.275 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 4.813 (S_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: 233 Temperature: 1.350000 Total energy: -775.266343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.266343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.407709 (E_RNA) where: Base-Base interactions energy: -498.514 where: short stacking energy: -214.610 Base-Backbone interact. energy: 0.285 local terms energy: -280.178773 where: bonds (distance) C4'-P energy: -61.836 bonds (distance) P-C4' energy: -67.666 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1244.865921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.865921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.091807 (E_RNA) where: Base-Base interactions energy: -868.579 where: short stacking energy: -367.179 Base-Backbone interact. energy: 1.065 local terms energy: -378.578695 where: bonds (distance) C4'-P energy: -66.164 bonds (distance) P-C4' energy: -64.215 flat angles C4'-P-C4' energy: -80.751 flat angles P-C4'-P energy: -60.364 tors. eta vs tors. theta energy: -107.085 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1162.249242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.249242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.864270 (E_RNA) where: Base-Base interactions energy: -800.934 where: short stacking energy: -329.825 Base-Backbone interact. energy: -1.280 local terms energy: -361.649327 where: bonds (distance) C4'-P energy: -65.570 bonds (distance) P-C4' energy: -67.676 flat angles C4'-P-C4' energy: -72.290 flat angles P-C4'-P energy: -52.357 tors. eta vs tors. theta energy: -103.756 Dist. restrs. and SS energy: 1.615 (S_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: -1097.793644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.793644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.423207 (E_RNA) where: Base-Base interactions energy: -747.078 where: short stacking energy: -325.892 Base-Backbone interact. energy: 2.016 local terms energy: -353.361504 where: bonds (distance) C4'-P energy: -68.106 bonds (distance) P-C4' energy: -79.635 flat angles C4'-P-C4' energy: -73.328 flat angles P-C4'-P energy: -44.920 tors. eta vs tors. theta energy: -87.373 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1066.250141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.250141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.402296 (E_RNA) where: Base-Base interactions energy: -708.406 where: short stacking energy: -313.890 Base-Backbone interact. energy: -1.406 local terms energy: -361.590073 where: bonds (distance) C4'-P energy: -73.545 bonds (distance) P-C4' energy: -76.786 flat angles C4'-P-C4' energy: -67.540 flat angles P-C4'-P energy: -54.299 tors. eta vs tors. theta energy: -89.420 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -942.722875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.722875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.680303 (E_RNA) where: Base-Base interactions energy: -624.170 where: short stacking energy: -279.481 Base-Backbone interact. energy: -1.464 local terms energy: -321.046661 where: bonds (distance) C4'-P energy: -56.185 bonds (distance) P-C4' energy: -65.973 flat angles C4'-P-C4' energy: -71.772 flat angles P-C4'-P energy: -48.846 tors. eta vs tors. theta energy: -78.271 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -917.153922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.153922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.537452 (E_RNA) where: Base-Base interactions energy: -599.012 where: short stacking energy: -266.058 Base-Backbone interact. energy: -3.251 local terms energy: -315.274534 where: bonds (distance) C4'-P energy: -66.250 bonds (distance) P-C4' energy: -61.234 flat angles C4'-P-C4' energy: -66.566 flat angles P-C4'-P energy: -42.759 tors. eta vs tors. theta energy: -78.466 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -884.691162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.691162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.102022 (E_RNA) where: Base-Base interactions energy: -597.659 where: short stacking energy: -258.423 Base-Backbone interact. energy: -1.817 local terms energy: -286.626418 where: bonds (distance) C4'-P energy: -55.468 bonds (distance) P-C4' energy: -56.326 flat angles C4'-P-C4' energy: -63.619 flat angles P-C4'-P energy: -47.509 tors. eta vs tors. theta energy: -63.705 Dist. restrs. and SS energy: 1.411 (S_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: 234 Temperature: 1.250000 Total energy: -866.925612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.925612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.992106 (E_RNA) where: Base-Base interactions energy: -587.157 where: short stacking energy: -256.586 Base-Backbone interact. energy: -0.480 local terms energy: -281.355099 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -61.014 flat angles C4'-P-C4' energy: -62.758 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -69.819 Dist. restrs. and SS energy: 2.066 (S_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: 234 Temperature: 1.300000 Total energy: -794.714926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.714926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.272233 (E_RNA) where: Base-Base interactions energy: -551.595 where: short stacking energy: -251.560 Base-Backbone interact. energy: -0.691 local terms energy: -243.986238 where: bonds (distance) C4'-P energy: -48.210 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -60.287 flat angles P-C4'-P energy: -42.501 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -648.134558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.134558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.650000 (E_RNA) where: Base-Base interactions energy: -440.795 where: short stacking energy: -186.173 Base-Backbone interact. energy: 0.513 local terms energy: -219.368174 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -54.227 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 11.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1229.106806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.106806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.208614 (E_RNA) where: Base-Base interactions energy: -871.350 where: short stacking energy: -359.946 Base-Backbone interact. energy: 2.382 local terms energy: -361.240270 where: bonds (distance) C4'-P energy: -70.000 bonds (distance) P-C4' energy: -63.184 flat angles C4'-P-C4' energy: -72.120 flat angles P-C4'-P energy: -54.838 tors. eta vs tors. theta energy: -101.098 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1182.630214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.630214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.598588 (E_RNA) where: Base-Base interactions energy: -803.748 where: short stacking energy: -335.243 Base-Backbone interact. energy: -1.269 local terms energy: -378.581620 where: bonds (distance) C4'-P energy: -70.511 bonds (distance) P-C4' energy: -69.122 flat angles C4'-P-C4' energy: -80.960 flat angles P-C4'-P energy: -57.843 tors. eta vs tors. theta energy: -100.145 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1090.502099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.502099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.999581 (E_RNA) where: Base-Base interactions energy: -765.231 where: short stacking energy: -322.460 Base-Backbone interact. energy: -1.442 local terms energy: -324.326538 where: bonds (distance) C4'-P energy: -64.298 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -78.860 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -84.772 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1083.872508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.872508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.716148 (E_RNA) where: Base-Base interactions energy: -748.590 where: short stacking energy: -305.693 Base-Backbone interact. energy: -0.525 local terms energy: -337.601591 where: bonds (distance) C4'-P energy: -62.482 bonds (distance) P-C4' energy: -60.738 flat angles C4'-P-C4' energy: -78.131 flat angles P-C4'-P energy: -42.415 tors. eta vs tors. theta energy: -93.836 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -957.459449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.459449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.004195 (E_RNA) where: Base-Base interactions energy: -637.843 where: short stacking energy: -305.594 Base-Backbone interact. energy: -1.300 local terms energy: -319.860991 where: bonds (distance) C4'-P energy: -63.030 bonds (distance) P-C4' energy: -73.044 flat angles C4'-P-C4' energy: -65.809 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -85.690 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -958.958298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.958298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.771768 (E_RNA) where: Base-Base interactions energy: -642.808 where: short stacking energy: -297.461 Base-Backbone interact. energy: -0.104 local terms energy: -316.859903 where: bonds (distance) C4'-P energy: -54.731 bonds (distance) P-C4' energy: -58.718 flat angles C4'-P-C4' energy: -61.404 flat angles P-C4'-P energy: -52.564 tors. eta vs tors. theta energy: -89.443 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -844.012158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.012158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.899770 (E_RNA) where: Base-Base interactions energy: -579.158 where: short stacking energy: -224.297 Base-Backbone interact. energy: -0.223 local terms energy: -269.519140 where: bonds (distance) C4'-P energy: -56.261 bonds (distance) P-C4' energy: -55.277 flat angles C4'-P-C4' energy: -59.173 flat angles P-C4'-P energy: -48.257 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -849.304266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.304266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.555093 (E_RNA) where: Base-Base interactions energy: -568.462 where: short stacking energy: -235.457 Base-Backbone interact. energy: -1.214 local terms energy: -279.878986 where: bonds (distance) C4'-P energy: -60.995 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -60.438 flat angles P-C4'-P energy: -42.115 tors. eta vs tors. theta energy: -63.422 Dist. restrs. and SS energy: 0.251 (S_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: 235 Temperature: 1.300000 Total energy: -760.332500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.332500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.813399 (E_RNA) where: Base-Base interactions energy: -507.759 where: short stacking energy: -216.022 Base-Backbone interact. energy: -2.428 local terms energy: -251.626671 where: bonds (distance) C4'-P energy: -56.252 bonds (distance) P-C4' energy: -68.223 flat angles C4'-P-C4' energy: -56.469 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -639.017670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.017670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.093681 (E_RNA) where: Base-Base interactions energy: -418.899 where: short stacking energy: -178.736 Base-Backbone interact. energy: 1.432 local terms energy: -227.627052 where: bonds (distance) C4'-P energy: -54.049 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -41.503 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1246.506343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.506343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.618887 (E_RNA) where: Base-Base interactions energy: -881.767 where: short stacking energy: -369.307 Base-Backbone interact. energy: 1.700 local terms energy: -372.552606 where: bonds (distance) C4'-P energy: -67.194 bonds (distance) P-C4' energy: -61.553 flat angles C4'-P-C4' energy: -76.004 flat angles P-C4'-P energy: -53.702 tors. eta vs tors. theta energy: -114.100 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1170.639242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.639242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.628479 (E_RNA) where: Base-Base interactions energy: -822.613 where: short stacking energy: -340.684 Base-Backbone interact. energy: -1.017 local terms energy: -347.998488 where: bonds (distance) C4'-P energy: -56.021 bonds (distance) P-C4' energy: -68.151 flat angles C4'-P-C4' energy: -76.660 flat angles P-C4'-P energy: -48.488 tors. eta vs tors. theta energy: -98.678 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1115.548145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.548145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.923869 (E_RNA) where: Base-Base interactions energy: -755.979 where: short stacking energy: -326.081 Base-Backbone interact. energy: -0.918 local terms energy: -362.027347 where: bonds (distance) C4'-P energy: -73.583 bonds (distance) P-C4' energy: -74.769 flat angles C4'-P-C4' energy: -70.972 flat angles P-C4'-P energy: -48.710 tors. eta vs tors. theta energy: -93.995 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1070.251615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.251615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.861124 (E_RNA) where: Base-Base interactions energy: -728.033 where: short stacking energy: -298.844 Base-Backbone interact. energy: 0.295 local terms energy: -343.123577 where: bonds (distance) C4'-P energy: -65.173 bonds (distance) P-C4' energy: -72.058 flat angles C4'-P-C4' energy: -68.615 flat angles P-C4'-P energy: -52.620 tors. eta vs tors. theta energy: -84.657 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -946.052195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.052195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.930364 (E_RNA) where: Base-Base interactions energy: -634.474 where: short stacking energy: -271.845 Base-Backbone interact. energy: -1.551 local terms energy: -310.904767 where: bonds (distance) C4'-P energy: -54.570 bonds (distance) P-C4' energy: -63.510 flat angles C4'-P-C4' energy: -69.794 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -80.405 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -939.372663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.372663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.152624 (E_RNA) where: Base-Base interactions energy: -633.014 where: short stacking energy: -273.055 Base-Backbone interact. energy: 1.626 local terms energy: -308.764986 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -58.335 flat angles C4'-P-C4' energy: -70.285 flat angles P-C4'-P energy: -50.871 tors. eta vs tors. theta energy: -77.340 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -866.590641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.590641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.834453 (E_RNA) where: Base-Base interactions energy: -555.964 where: short stacking energy: -238.304 Base-Backbone interact. energy: -0.121 local terms energy: -311.749852 where: bonds (distance) C4'-P energy: -67.669 bonds (distance) P-C4' energy: -63.398 flat angles C4'-P-C4' energy: -74.813 flat angles P-C4'-P energy: -43.015 tors. eta vs tors. theta energy: -62.854 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -840.697044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.697044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.996771 (E_RNA) where: Base-Base interactions energy: -557.314 where: short stacking energy: -246.694 Base-Backbone interact. energy: -1.385 local terms energy: -287.297531 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -59.852 flat angles C4'-P-C4' energy: -67.469 flat angles P-C4'-P energy: -48.756 tors. eta vs tors. theta energy: -63.273 Dist. restrs. and SS energy: 5.300 (S_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: 236 Temperature: 1.300000 Total energy: -808.865969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.865969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.633582 (E_RNA) where: Base-Base interactions energy: -545.195 where: short stacking energy: -238.076 Base-Backbone interact. energy: -0.749 local terms energy: -264.689398 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -64.572 flat angles P-C4'-P energy: -42.343 tors. eta vs tors. theta energy: -59.023 Dist. restrs. and SS energy: 1.768 (S_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: 236 Temperature: 1.350000 Total energy: -652.351416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.351416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.479499 (E_RNA) where: Base-Base interactions energy: -449.242 where: short stacking energy: -175.309 Base-Backbone interact. energy: 1.848 local terms energy: -211.086053 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -59.623 flat angles C4'-P-C4' energy: -57.330 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1250.687174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.687174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.254084 (E_RNA) where: Base-Base interactions energy: -877.500 where: short stacking energy: -367.854 Base-Backbone interact. energy: -1.001 local terms energy: -379.753606 where: bonds (distance) C4'-P energy: -60.877 bonds (distance) P-C4' energy: -71.195 flat angles C4'-P-C4' energy: -72.738 flat angles P-C4'-P energy: -60.683 tors. eta vs tors. theta energy: -114.261 Dist. restrs. and SS energy: 7.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1164.435955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.435955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.842456 (E_RNA) where: Base-Base interactions energy: -810.319 where: short stacking energy: -339.054 Base-Backbone interact. energy: -1.381 local terms energy: -353.142459 where: bonds (distance) C4'-P energy: -63.986 bonds (distance) P-C4' energy: -65.758 flat angles C4'-P-C4' energy: -75.002 flat angles P-C4'-P energy: -52.220 tors. eta vs tors. theta energy: -96.177 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1135.580307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.580307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.927594 (E_RNA) where: Base-Base interactions energy: -771.857 where: short stacking energy: -319.710 Base-Backbone interact. energy: 0.244 local terms energy: -370.315016 where: bonds (distance) C4'-P energy: -66.825 bonds (distance) P-C4' energy: -68.336 flat angles C4'-P-C4' energy: -78.589 flat angles P-C4'-P energy: -56.606 tors. eta vs tors. theta energy: -99.959 Dist. restrs. and SS energy: 6.347 (S_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: 237 Temperature: 1.050000 Total energy: -1077.332843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.332843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.286399 (E_RNA) where: Base-Base interactions energy: -745.646 where: short stacking energy: -313.496 Base-Backbone interact. energy: 0.364 local terms energy: -333.004688 where: bonds (distance) C4'-P energy: -63.291 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -77.849 flat angles P-C4'-P energy: -49.981 tors. eta vs tors. theta energy: -89.620 Dist. restrs. and SS energy: 0.954 (S_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: 237 Temperature: 1.100000 Total energy: -952.454806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.454806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.114338 (E_RNA) where: Base-Base interactions energy: -650.707 where: short stacking energy: -280.255 Base-Backbone interact. energy: -2.269 local terms energy: -301.137793 where: bonds (distance) C4'-P energy: -59.711 bonds (distance) P-C4' energy: -56.489 flat angles C4'-P-C4' energy: -72.586 flat angles P-C4'-P energy: -41.340 tors. eta vs tors. theta energy: -71.013 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -924.193578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.193578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.149085 (E_RNA) where: Base-Base interactions energy: -618.074 where: short stacking energy: -269.741 Base-Backbone interact. energy: -0.345 local terms energy: -307.729641 where: bonds (distance) C4'-P energy: -57.197 bonds (distance) P-C4' energy: -57.626 flat angles C4'-P-C4' energy: -68.670 flat angles P-C4'-P energy: -50.493 tors. eta vs tors. theta energy: -73.744 Dist. restrs. and SS energy: 1.956 (S_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: 237 Temperature: 1.200000 Total energy: -907.772844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.772844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.174445 (E_RNA) where: Base-Base interactions energy: -612.451 where: short stacking energy: -277.191 Base-Backbone interact. energy: -0.091 local terms energy: -295.632522 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -60.410 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -48.048 tors. eta vs tors. theta energy: -81.889 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -807.506867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.506867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.944733 (E_RNA) where: Base-Base interactions energy: -561.584 where: short stacking energy: -231.916 Base-Backbone interact. energy: 1.167 local terms energy: -248.527492 where: bonds (distance) C4'-P energy: -57.774 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -52.497 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -56.706 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -795.478835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.478835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.444091 (E_RNA) where: Base-Base interactions energy: -533.513 where: short stacking energy: -219.356 Base-Backbone interact. energy: -0.880 local terms energy: -263.051240 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -54.664 flat angles C4'-P-C4' energy: -60.966 flat angles P-C4'-P energy: -41.572 tors. eta vs tors. theta energy: -56.697 Dist. restrs. and SS energy: 1.965 (S_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: 237 Temperature: 1.350000 Total energy: -664.057159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.057159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.515577 (E_RNA) where: Base-Base interactions energy: -436.739 where: short stacking energy: -183.212 Base-Backbone interact. energy: 0.175 local terms energy: -237.951707 where: bonds (distance) C4'-P energy: -61.574 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -52.028 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 10.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1238.219980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.219980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.110582 (E_RNA) where: Base-Base interactions energy: -862.504 where: short stacking energy: -355.783 Base-Backbone interact. energy: -2.244 local terms energy: -380.362106 where: bonds (distance) C4'-P energy: -57.567 bonds (distance) P-C4' energy: -80.962 flat angles C4'-P-C4' energy: -76.008 flat angles P-C4'-P energy: -59.623 tors. eta vs tors. theta energy: -106.202 Dist. restrs. and SS energy: 6.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1180.718575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.718575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.275411 (E_RNA) where: Base-Base interactions energy: -806.782 where: short stacking energy: -345.111 Base-Backbone interact. energy: -1.699 local terms energy: -373.794765 where: bonds (distance) C4'-P energy: -73.045 bonds (distance) P-C4' energy: -75.141 flat angles C4'-P-C4' energy: -73.453 flat angles P-C4'-P energy: -51.941 tors. eta vs tors. theta energy: -100.216 Dist. restrs. and SS energy: 1.557 (S_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: 238 Temperature: 1.000000 Total energy: -1130.051929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.051929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.677095 (E_RNA) where: Base-Base interactions energy: -781.643 where: short stacking energy: -325.139 Base-Backbone interact. energy: 4.212 local terms energy: -353.246128 where: bonds (distance) C4'-P energy: -63.543 bonds (distance) P-C4' energy: -75.311 flat angles C4'-P-C4' energy: -64.827 flat angles P-C4'-P energy: -52.112 tors. eta vs tors. theta energy: -97.453 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1072.077790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.077790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.018732 (E_RNA) where: Base-Base interactions energy: -742.377 where: short stacking energy: -313.888 Base-Backbone interact. energy: -0.112 local terms energy: -335.529442 where: bonds (distance) C4'-P energy: -58.146 bonds (distance) P-C4' energy: -68.827 flat angles C4'-P-C4' energy: -66.655 flat angles P-C4'-P energy: -54.439 tors. eta vs tors. theta energy: -87.464 Dist. restrs. and SS energy: 5.941 (S_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: 238 Temperature: 1.100000 Total energy: -932.310970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.310970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.726502 (E_RNA) where: Base-Base interactions energy: -608.638 where: short stacking energy: -273.324 Base-Backbone interact. energy: -1.391 local terms energy: -323.697924 where: bonds (distance) C4'-P energy: -68.898 bonds (distance) P-C4' energy: -67.326 flat angles C4'-P-C4' energy: -70.475 flat angles P-C4'-P energy: -40.716 tors. eta vs tors. theta energy: -76.284 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -913.469011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.469011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.339601 (E_RNA) where: Base-Base interactions energy: -603.743 where: short stacking energy: -274.175 Base-Backbone interact. energy: -1.335 local terms energy: -309.261965 where: bonds (distance) C4'-P energy: -67.368 bonds (distance) P-C4' energy: -53.959 flat angles C4'-P-C4' energy: -71.793 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -75.055 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -877.676207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.676207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.857763 (E_RNA) where: Base-Base interactions energy: -587.426 where: short stacking energy: -268.025 Base-Backbone interact. energy: 0.265 local terms energy: -291.696959 where: bonds (distance) C4'-P energy: -66.407 bonds (distance) P-C4' energy: -59.112 flat angles C4'-P-C4' energy: -65.712 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -71.974 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -808.317578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.317578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.853060 (E_RNA) where: Base-Base interactions energy: -547.479 where: short stacking energy: -228.027 Base-Backbone interact. energy: -1.444 local terms energy: -259.929633 where: bonds (distance) C4'-P energy: -53.763 bonds (distance) P-C4' energy: -57.685 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -60.289 Dist. restrs. and SS energy: 0.535 (S_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: 238 Temperature: 1.300000 Total energy: -821.905783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.905783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.987486 (E_RNA) where: Base-Base interactions energy: -549.676 where: short stacking energy: -246.639 Base-Backbone interact. energy: -1.853 local terms energy: -272.458379 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -61.897 flat angles C4'-P-C4' energy: -71.460 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -62.626 Dist. restrs. and SS energy: 2.082 (S_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: 238 Temperature: 1.350000 Total energy: -678.264318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.264318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.753063 (E_RNA) where: Base-Base interactions energy: -441.943 where: short stacking energy: -185.054 Base-Backbone interact. energy: -0.796 local terms energy: -238.013209 where: bonds (distance) C4'-P energy: -57.954 bonds (distance) P-C4' energy: -58.947 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1232.556117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.556117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.335922 (E_RNA) where: Base-Base interactions energy: -875.706 where: short stacking energy: -351.526 Base-Backbone interact. energy: -0.549 local terms energy: -357.081227 where: bonds (distance) C4'-P energy: -62.951 bonds (distance) P-C4' energy: -71.003 flat angles C4'-P-C4' energy: -72.975 flat angles P-C4'-P energy: -49.651 tors. eta vs tors. theta energy: -100.501 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1162.307484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.307484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.008215 (E_RNA) where: Base-Base interactions energy: -808.219 where: short stacking energy: -334.371 Base-Backbone interact. energy: -1.560 local terms energy: -353.229024 where: bonds (distance) C4'-P energy: -64.620 bonds (distance) P-C4' energy: -72.634 flat angles C4'-P-C4' energy: -75.546 flat angles P-C4'-P energy: -43.782 tors. eta vs tors. theta energy: -96.648 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1101.472063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.472063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.568312 (E_RNA) where: Base-Base interactions energy: -762.499 where: short stacking energy: -318.037 Base-Backbone interact. energy: 2.126 local terms energy: -342.194903 where: bonds (distance) C4'-P energy: -67.280 bonds (distance) P-C4' energy: -73.998 flat angles C4'-P-C4' energy: -64.395 flat angles P-C4'-P energy: -50.513 tors. eta vs tors. theta energy: -86.009 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1057.560263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.560263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.286637 (E_RNA) where: Base-Base interactions energy: -711.406 where: short stacking energy: -307.560 Base-Backbone interact. energy: -2.108 local terms energy: -349.772846 where: bonds (distance) C4'-P energy: -60.548 bonds (distance) P-C4' energy: -76.955 flat angles C4'-P-C4' energy: -68.344 flat angles P-C4'-P energy: -56.928 tors. eta vs tors. theta energy: -86.998 Dist. restrs. and SS energy: 5.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -923.553822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.553822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.896953 (E_RNA) where: Base-Base interactions energy: -596.405 where: short stacking energy: -272.135 Base-Backbone interact. energy: 0.500 local terms energy: -329.992259 where: bonds (distance) C4'-P energy: -55.179 bonds (distance) P-C4' energy: -65.045 flat angles C4'-P-C4' energy: -75.669 flat angles P-C4'-P energy: -56.328 tors. eta vs tors. theta energy: -77.771 Dist. restrs. and SS energy: 2.343 (S_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: 239 Temperature: 1.150000 Total energy: -900.699164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.699164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.520795 (E_RNA) where: Base-Base interactions energy: -588.419 where: short stacking energy: -255.744 Base-Backbone interact. energy: -0.590 local terms energy: -312.512444 where: bonds (distance) C4'-P energy: -58.887 bonds (distance) P-C4' energy: -63.589 flat angles C4'-P-C4' energy: -68.753 flat angles P-C4'-P energy: -49.440 tors. eta vs tors. theta energy: -71.843 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -865.145183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.145183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.261092 (E_RNA) where: Base-Base interactions energy: -582.711 where: short stacking energy: -249.950 Base-Backbone interact. energy: 0.136 local terms energy: -283.685476 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -68.856 flat angles P-C4'-P energy: -44.882 tors. eta vs tors. theta energy: -66.807 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -846.481300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.481300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.327738 (E_RNA) where: Base-Base interactions energy: -566.205 where: short stacking energy: -237.976 Base-Backbone interact. energy: -0.825 local terms energy: -280.297848 where: bonds (distance) C4'-P energy: -63.370 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -67.031 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -58.800 Dist. restrs. and SS energy: 0.846 (S_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: 239 Temperature: 1.300000 Total energy: -801.766751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.766751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.193713 (E_RNA) where: Base-Base interactions energy: -538.398 where: short stacking energy: -219.918 Base-Backbone interact. energy: -1.301 local terms energy: -265.495434 where: bonds (distance) C4'-P energy: -59.596 bonds (distance) P-C4' energy: -58.546 flat angles C4'-P-C4' energy: -57.444 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -60.305 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -671.318464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.318464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.171166 (E_RNA) where: Base-Base interactions energy: -427.806 where: short stacking energy: -168.272 Base-Backbone interact. energy: -2.139 local terms energy: -246.226407 where: bonds (distance) C4'-P energy: -64.117 bonds (distance) P-C4' energy: -53.189 flat angles C4'-P-C4' energy: -65.499 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1235.554068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.554068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.275580 (E_RNA) where: Base-Base interactions energy: -870.813 where: short stacking energy: -352.498 Base-Backbone interact. energy: -3.053 local terms energy: -364.410381 where: bonds (distance) C4'-P energy: -56.954 bonds (distance) P-C4' energy: -74.235 flat angles C4'-P-C4' energy: -75.087 flat angles P-C4'-P energy: -52.674 tors. eta vs tors. theta energy: -105.459 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1173.123665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.123665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.136387 (E_RNA) where: Base-Base interactions energy: -800.704 where: short stacking energy: -334.439 Base-Backbone interact. energy: -0.411 local terms energy: -374.021178 where: bonds (distance) C4'-P energy: -66.337 bonds (distance) P-C4' energy: -74.061 flat angles C4'-P-C4' energy: -80.820 flat angles P-C4'-P energy: -46.919 tors. eta vs tors. theta energy: -105.884 Dist. restrs. and SS energy: 2.013 (S_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: 240 Temperature: 1.000000 Total energy: -1118.089357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.089357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.004313 (E_RNA) where: Base-Base interactions energy: -763.020 where: short stacking energy: -328.230 Base-Backbone interact. energy: 0.633 local terms energy: -357.617691 where: bonds (distance) C4'-P energy: -69.318 bonds (distance) P-C4' energy: -63.967 flat angles C4'-P-C4' energy: -73.156 flat angles P-C4'-P energy: -49.300 tors. eta vs tors. theta energy: -101.878 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1086.979319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.979319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.893368 (E_RNA) where: Base-Base interactions energy: -756.802 where: short stacking energy: -319.494 Base-Backbone interact. energy: -1.422 local terms energy: -329.669116 where: bonds (distance) C4'-P energy: -67.776 bonds (distance) P-C4' energy: -57.641 flat angles C4'-P-C4' energy: -67.516 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -94.627 Dist. restrs. and SS energy: 0.914 (S_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: 240 Temperature: 1.100000 Total energy: -952.485521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.485521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.329174 (E_RNA) where: Base-Base interactions energy: -650.203 where: short stacking energy: -286.756 Base-Backbone interact. energy: -1.049 local terms energy: -302.077440 where: bonds (distance) C4'-P energy: -62.210 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -68.786 flat angles P-C4'-P energy: -45.657 tors. eta vs tors. theta energy: -79.213 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -912.757688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.757688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.752711 (E_RNA) where: Base-Base interactions energy: -600.608 where: short stacking energy: -264.657 Base-Backbone interact. energy: -1.992 local terms energy: -312.152973 where: bonds (distance) C4'-P energy: -64.672 bonds (distance) P-C4' energy: -57.873 flat angles C4'-P-C4' energy: -59.947 flat angles P-C4'-P energy: -51.657 tors. eta vs tors. theta energy: -78.003 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -854.841936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.841936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.501480 (E_RNA) where: Base-Base interactions energy: -572.213 where: short stacking energy: -246.368 Base-Backbone interact. energy: 3.674 local terms energy: -290.961671 where: bonds (distance) C4'-P energy: -58.107 bonds (distance) P-C4' energy: -61.011 flat angles C4'-P-C4' energy: -66.792 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -66.082 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -822.670602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.670602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.746005 (E_RNA) where: Base-Base interactions energy: -539.973 where: short stacking energy: -236.048 Base-Backbone interact. energy: 1.327 local terms energy: -285.100506 where: bonds (distance) C4'-P energy: -55.142 bonds (distance) P-C4' energy: -62.949 flat angles C4'-P-C4' energy: -61.850 flat angles P-C4'-P energy: -49.939 tors. eta vs tors. theta energy: -55.221 Dist. restrs. and SS energy: 1.075 (S_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: 240 Temperature: 1.300000 Total energy: -841.085413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.085413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.375682 (E_RNA) where: Base-Base interactions energy: -571.036 where: short stacking energy: -251.900 Base-Backbone interact. energy: -0.248 local terms energy: -273.091588 where: bonds (distance) C4'-P energy: -54.831 bonds (distance) P-C4' energy: -58.619 flat angles C4'-P-C4' energy: -68.460 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -65.198 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -692.859220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.859220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.593891 (E_RNA) where: Base-Base interactions energy: -477.149 where: short stacking energy: -185.823 Base-Backbone interact. energy: 4.247 local terms energy: -226.691079 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -66.599 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 6.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1234.937762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.937762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.623248 (E_RNA) where: Base-Base interactions energy: -853.833 where: short stacking energy: -348.300 Base-Backbone interact. energy: 1.171 local terms energy: -382.961398 where: bonds (distance) C4'-P energy: -74.143 bonds (distance) P-C4' energy: -63.853 flat angles C4'-P-C4' energy: -79.745 flat angles P-C4'-P energy: -54.642 tors. eta vs tors. theta energy: -110.578 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1175.937118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.937118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.869921 (E_RNA) where: Base-Base interactions energy: -806.308 where: short stacking energy: -351.131 Base-Backbone interact. energy: -0.235 local terms energy: -370.326637 where: bonds (distance) C4'-P energy: -69.665 bonds (distance) P-C4' energy: -71.223 flat angles C4'-P-C4' energy: -77.577 flat angles P-C4'-P energy: -50.737 tors. eta vs tors. theta energy: -101.124 Dist. restrs. and SS energy: 0.933 (S_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: 241 Temperature: 1.000000 Total energy: -1105.659843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.659843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.492408 (E_RNA) where: Base-Base interactions energy: -756.150 where: short stacking energy: -331.085 Base-Backbone interact. energy: -2.331 local terms energy: -353.011883 where: bonds (distance) C4'-P energy: -66.371 bonds (distance) P-C4' energy: -66.849 flat angles C4'-P-C4' energy: -77.854 flat angles P-C4'-P energy: -44.626 tors. eta vs tors. theta energy: -97.311 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1065.736130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.736130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.596492 (E_RNA) where: Base-Base interactions energy: -753.087 where: short stacking energy: -297.266 Base-Backbone interact. energy: -0.821 local terms energy: -312.688385 where: bonds (distance) C4'-P energy: -59.868 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -69.639 flat angles P-C4'-P energy: -45.224 tors. eta vs tors. theta energy: -84.286 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -945.236321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.236321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.606440 (E_RNA) where: Base-Base interactions energy: -629.921 where: short stacking energy: -291.604 Base-Backbone interact. energy: -0.264 local terms energy: -325.421346 where: bonds (distance) C4'-P energy: -58.578 bonds (distance) P-C4' energy: -56.197 flat angles C4'-P-C4' energy: -75.037 flat angles P-C4'-P energy: -59.173 tors. eta vs tors. theta energy: -76.436 Dist. restrs. and SS energy: 10.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -896.904457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.904457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.700552 (E_RNA) where: Base-Base interactions energy: -603.548 where: short stacking energy: -281.134 Base-Backbone interact. energy: 0.330 local terms energy: -294.482292 where: bonds (distance) C4'-P energy: -55.127 bonds (distance) P-C4' energy: -59.362 flat angles C4'-P-C4' energy: -70.116 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -73.573 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -862.889939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.889939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.862226 (E_RNA) where: Base-Base interactions energy: -573.621 where: short stacking energy: -252.600 Base-Backbone interact. energy: 0.274 local terms energy: -290.515237 where: bonds (distance) C4'-P energy: -65.437 bonds (distance) P-C4' energy: -70.166 flat angles C4'-P-C4' energy: -59.373 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -63.134 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -885.414032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.414032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.099918 (E_RNA) where: Base-Base interactions energy: -590.903 where: short stacking energy: -240.643 Base-Backbone interact. energy: -2.330 local terms energy: -294.866814 where: bonds (distance) C4'-P energy: -53.653 bonds (distance) P-C4' energy: -64.266 flat angles C4'-P-C4' energy: -62.985 flat angles P-C4'-P energy: -42.707 tors. eta vs tors. theta energy: -71.256 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -772.892558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.892558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.793182 (E_RNA) where: Base-Base interactions energy: -530.616 where: short stacking energy: -222.759 Base-Backbone interact. energy: 2.218 local terms energy: -246.394767 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -60.245 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -53.241 Dist. restrs. and SS energy: 1.901 (S_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: 241 Temperature: 1.350000 Total energy: -719.925011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.925011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.170587 (E_RNA) where: Base-Base interactions energy: -486.965 where: short stacking energy: -218.531 Base-Backbone interact. energy: -1.650 local terms energy: -237.555632 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -54.194 flat angles C4'-P-C4' energy: -56.533 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 6.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1245.283266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.283266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.830777 (E_RNA) where: Base-Base interactions energy: -868.631 where: short stacking energy: -356.891 Base-Backbone interact. energy: -0.465 local terms energy: -376.735006 where: bonds (distance) C4'-P energy: -74.320 bonds (distance) P-C4' energy: -63.747 flat angles C4'-P-C4' energy: -79.303 flat angles P-C4'-P energy: -49.282 tors. eta vs tors. theta energy: -110.082 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1165.353585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.353585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.503919 (E_RNA) where: Base-Base interactions energy: -807.910 where: short stacking energy: -318.906 Base-Backbone interact. energy: -1.966 local terms energy: -356.627812 where: bonds (distance) C4'-P energy: -65.809 bonds (distance) P-C4' energy: -68.027 flat angles C4'-P-C4' energy: -77.190 flat angles P-C4'-P energy: -43.425 tors. eta vs tors. theta energy: -102.177 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1122.435226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.435226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.275889 (E_RNA) where: Base-Base interactions energy: -777.487 where: short stacking energy: -326.572 Base-Backbone interact. energy: -1.130 local terms energy: -350.658442 where: bonds (distance) C4'-P energy: -68.568 bonds (distance) P-C4' energy: -69.660 flat angles C4'-P-C4' energy: -76.735 flat angles P-C4'-P energy: -41.448 tors. eta vs tors. theta energy: -94.247 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1062.203512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.203512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.103261 (E_RNA) where: Base-Base interactions energy: -727.620 where: short stacking energy: -296.960 Base-Backbone interact. energy: -1.666 local terms energy: -336.817300 where: bonds (distance) C4'-P energy: -62.794 bonds (distance) P-C4' energy: -59.006 flat angles C4'-P-C4' energy: -71.701 flat angles P-C4'-P energy: -47.058 tors. eta vs tors. theta energy: -96.258 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -938.817992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.817992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.819618 (E_RNA) where: Base-Base interactions energy: -615.601 where: short stacking energy: -266.099 Base-Backbone interact. energy: -0.575 local terms energy: -323.643736 where: bonds (distance) C4'-P energy: -70.974 bonds (distance) P-C4' energy: -70.969 flat angles C4'-P-C4' energy: -67.773 flat angles P-C4'-P energy: -44.078 tors. eta vs tors. theta energy: -69.849 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -914.819378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.819378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.610060 (E_RNA) where: Base-Base interactions energy: -592.820 where: short stacking energy: -267.606 Base-Backbone interact. energy: -1.500 local terms energy: -321.289566 where: bonds (distance) C4'-P energy: -63.681 bonds (distance) P-C4' energy: -61.222 flat angles C4'-P-C4' energy: -74.530 flat angles P-C4'-P energy: -44.131 tors. eta vs tors. theta energy: -77.725 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -872.326955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.326955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.645325 (E_RNA) where: Base-Base interactions energy: -569.523 where: short stacking energy: -241.196 Base-Backbone interact. energy: -0.845 local terms energy: -303.276560 where: bonds (distance) C4'-P energy: -58.477 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -73.623 flat angles P-C4'-P energy: -51.375 tors. eta vs tors. theta energy: -64.195 Dist. restrs. and SS energy: 1.318 (S_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: 242 Temperature: 1.250000 Total energy: -859.658475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.658475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.291015 (E_RNA) where: Base-Base interactions energy: -567.327 where: short stacking energy: -244.712 Base-Backbone interact. energy: -0.452 local terms energy: -293.512349 where: bonds (distance) C4'-P energy: -63.401 bonds (distance) P-C4' energy: -67.679 flat angles C4'-P-C4' energy: -74.048 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -58.469 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -783.167932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.167932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.607523 (E_RNA) where: Base-Base interactions energy: -522.476 where: short stacking energy: -221.146 Base-Backbone interact. energy: -1.642 local terms energy: -261.490162 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -55.612 flat angles C4'-P-C4' energy: -59.173 flat angles P-C4'-P energy: -45.020 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 2.440 (S_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: 242 Temperature: 1.350000 Total energy: -741.905787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.905787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.177857 (E_RNA) where: Base-Base interactions energy: -490.083 where: short stacking energy: -196.018 Base-Backbone interact. energy: 2.589 local terms energy: -266.683867 where: bonds (distance) C4'-P energy: -57.428 bonds (distance) P-C4' energy: -59.932 flat angles C4'-P-C4' energy: -65.226 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 12.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1241.512434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.512434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.057175 (E_RNA) where: Base-Base interactions energy: -875.958 where: short stacking energy: -369.169 Base-Backbone interact. energy: -1.490 local terms energy: -367.608518 where: bonds (distance) C4'-P energy: -58.630 bonds (distance) P-C4' energy: -71.090 flat angles C4'-P-C4' energy: -71.180 flat angles P-C4'-P energy: -60.100 tors. eta vs tors. theta energy: -106.608 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1165.493848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.493848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.557459 (E_RNA) where: Base-Base interactions energy: -803.596 where: short stacking energy: -332.032 Base-Backbone interact. energy: -2.233 local terms energy: -360.728449 where: bonds (distance) C4'-P energy: -74.532 bonds (distance) P-C4' energy: -73.537 flat angles C4'-P-C4' energy: -68.102 flat angles P-C4'-P energy: -40.546 tors. eta vs tors. theta energy: -104.011 Dist. restrs. and SS energy: 1.064 (S_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: -1174.937634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.937634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.484640 (E_RNA) where: Base-Base interactions energy: -813.571 where: short stacking energy: -350.935 Base-Backbone interact. energy: -2.321 local terms energy: -359.593108 where: bonds (distance) C4'-P energy: -62.747 bonds (distance) P-C4' energy: -70.191 flat angles C4'-P-C4' energy: -72.774 flat angles P-C4'-P energy: -55.735 tors. eta vs tors. theta energy: -98.146 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1074.730223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.730223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.471792 (E_RNA) where: Base-Base interactions energy: -755.555 where: short stacking energy: -305.314 Base-Backbone interact. energy: -0.829 local terms energy: -324.087743 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -56.423 flat angles C4'-P-C4' energy: -74.237 flat angles P-C4'-P energy: -51.688 tors. eta vs tors. theta energy: -92.278 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -959.250223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.250223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.870729 (E_RNA) where: Base-Base interactions energy: -660.694 where: short stacking energy: -254.661 Base-Backbone interact. energy: -0.701 local terms energy: -299.475583 where: bonds (distance) C4'-P energy: -64.637 bonds (distance) P-C4' energy: -60.345 flat angles C4'-P-C4' energy: -65.687 flat angles P-C4'-P energy: -42.479 tors. eta vs tors. theta energy: -66.327 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -931.108128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.108128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.012309 (E_RNA) where: Base-Base interactions energy: -620.882 where: short stacking energy: -260.611 Base-Backbone interact. energy: 7.381 local terms energy: -318.511277 where: bonds (distance) C4'-P energy: -62.883 bonds (distance) P-C4' energy: -69.212 flat angles C4'-P-C4' energy: -70.814 flat angles P-C4'-P energy: -46.961 tors. eta vs tors. theta energy: -68.641 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -833.854100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.854100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.489565 (E_RNA) where: Base-Base interactions energy: -570.253 where: short stacking energy: -228.139 Base-Backbone interact. energy: -1.102 local terms energy: -263.134328 where: bonds (distance) C4'-P energy: -62.813 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -60.604 Dist. restrs. and SS energy: 0.635 (S_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: 243 Temperature: 1.250000 Total energy: -840.316754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.316754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.884214 (E_RNA) where: Base-Base interactions energy: -541.837 where: short stacking energy: -242.251 Base-Backbone interact. energy: -1.518 local terms energy: -298.529275 where: bonds (distance) C4'-P energy: -62.797 bonds (distance) P-C4' energy: -74.667 flat angles C4'-P-C4' energy: -66.704 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -68.955 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -791.718317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.718317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.512295 (E_RNA) where: Base-Base interactions energy: -540.849 where: short stacking energy: -226.293 Base-Backbone interact. energy: -2.068 local terms energy: -249.595556 where: bonds (distance) C4'-P energy: -62.597 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -61.792 Dist. restrs. and SS energy: 0.794 (S_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: 243 Temperature: 1.350000 Total energy: -717.328602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.328602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.978640 (E_RNA) where: Base-Base interactions energy: -477.650 where: short stacking energy: -209.145 Base-Backbone interact. energy: -3.076 local terms energy: -244.252287 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -55.171 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -54.134 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1242.004265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.004265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.708693 (E_RNA) where: Base-Base interactions energy: -872.509 where: short stacking energy: -369.539 Base-Backbone interact. energy: -2.305 local terms energy: -371.894308 where: bonds (distance) C4'-P energy: -68.452 bonds (distance) P-C4' energy: -72.400 flat angles C4'-P-C4' energy: -79.391 flat angles P-C4'-P energy: -47.387 tors. eta vs tors. theta energy: -104.264 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1177.136744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.136744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.427862 (E_RNA) where: Base-Base interactions energy: -796.583 where: short stacking energy: -338.142 Base-Backbone interact. energy: -0.859 local terms energy: -379.985863 where: bonds (distance) C4'-P energy: -74.447 bonds (distance) P-C4' energy: -59.832 flat angles C4'-P-C4' energy: -80.729 flat angles P-C4'-P energy: -62.955 tors. eta vs tors. theta energy: -102.022 Dist. restrs. and SS energy: 0.291 (S_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: -1123.828640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.828640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.046463 (E_RNA) where: Base-Base interactions energy: -795.034 where: short stacking energy: -329.814 Base-Backbone interact. energy: -3.312 local terms energy: -326.700049 where: bonds (distance) C4'-P energy: -57.268 bonds (distance) P-C4' energy: -61.965 flat angles C4'-P-C4' energy: -64.813 flat angles P-C4'-P energy: -51.502 tors. eta vs tors. theta energy: -91.152 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1045.026600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.026600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.457640 (E_RNA) where: Base-Base interactions energy: -720.411 where: short stacking energy: -308.713 Base-Backbone interact. energy: 0.173 local terms energy: -334.219669 where: bonds (distance) C4'-P energy: -68.917 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -68.036 flat angles P-C4'-P energy: -54.930 tors. eta vs tors. theta energy: -93.240 Dist. restrs. and SS energy: 9.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -964.537158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.537158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.553134 (E_RNA) where: Base-Base interactions energy: -658.610 where: short stacking energy: -282.417 Base-Backbone interact. energy: 0.533 local terms energy: -310.476343 where: bonds (distance) C4'-P energy: -54.929 bonds (distance) P-C4' energy: -57.429 flat angles C4'-P-C4' energy: -74.909 flat angles P-C4'-P energy: -43.304 tors. eta vs tors. theta energy: -79.905 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -926.743766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.743766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.330092 (E_RNA) where: Base-Base interactions energy: -623.305 where: short stacking energy: -270.319 Base-Backbone interact. energy: 0.246 local terms energy: -304.271687 where: bonds (distance) C4'-P energy: -59.699 bonds (distance) P-C4' energy: -66.056 flat angles C4'-P-C4' energy: -68.523 flat angles P-C4'-P energy: -39.694 tors. eta vs tors. theta energy: -70.300 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -844.955631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.955631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.651560 (E_RNA) where: Base-Base interactions energy: -555.141 where: short stacking energy: -231.306 Base-Backbone interact. energy: 0.851 local terms energy: -291.361816 where: bonds (distance) C4'-P energy: -56.907 bonds (distance) P-C4' energy: -58.374 flat angles C4'-P-C4' energy: -71.173 flat angles P-C4'-P energy: -46.394 tors. eta vs tors. theta energy: -58.514 Dist. restrs. and SS energy: 0.696 (S_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: 244 Temperature: 1.250000 Total energy: -826.868516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.868516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.880031 (E_RNA) where: Base-Base interactions energy: -561.695 where: short stacking energy: -246.367 Base-Backbone interact. energy: -0.341 local terms energy: -266.844069 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -60.138 flat angles C4'-P-C4' energy: -64.491 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -57.660 Dist. restrs. and SS energy: 2.012 (S_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: 244 Temperature: 1.300000 Total energy: -759.140978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.140978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.519938 (E_RNA) where: Base-Base interactions energy: -502.626 where: short stacking energy: -224.847 Base-Backbone interact. energy: -2.006 local terms energy: -259.887986 where: bonds (distance) C4'-P energy: -47.477 bonds (distance) P-C4' energy: -55.067 flat angles C4'-P-C4' energy: -65.591 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -60.560 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -743.929109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.929109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.216247 (E_RNA) where: Base-Base interactions energy: -500.668 where: short stacking energy: -207.117 Base-Backbone interact. energy: -1.311 local terms energy: -243.236818 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -70.683 flat angles C4'-P-C4' energy: -55.039 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1228.457454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.457454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.769602 (E_RNA) where: Base-Base interactions energy: -849.351 where: short stacking energy: -355.177 Base-Backbone interact. energy: -1.808 local terms energy: -381.610477 where: bonds (distance) C4'-P energy: -66.586 bonds (distance) P-C4' energy: -75.315 flat angles C4'-P-C4' energy: -77.045 flat angles P-C4'-P energy: -51.219 tors. eta vs tors. theta energy: -111.447 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1181.445533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.445533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.736264 (E_RNA) where: Base-Base interactions energy: -821.555 where: short stacking energy: -335.941 Base-Backbone interact. energy: -2.536 local terms energy: -358.644746 where: bonds (distance) C4'-P energy: -70.763 bonds (distance) P-C4' energy: -65.544 flat angles C4'-P-C4' energy: -71.711 flat angles P-C4'-P energy: -56.473 tors. eta vs tors. theta energy: -94.153 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1136.098541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.098541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.414140 (E_RNA) where: Base-Base interactions energy: -794.655 where: short stacking energy: -329.795 Base-Backbone interact. energy: -1.342 local terms energy: -342.417418 where: bonds (distance) C4'-P energy: -60.385 bonds (distance) P-C4' energy: -70.322 flat angles C4'-P-C4' energy: -66.765 flat angles P-C4'-P energy: -55.480 tors. eta vs tors. theta energy: -89.465 Dist. restrs. and SS energy: 2.316 (S_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: 245 Temperature: 1.050000 Total energy: -1031.301398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.301398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.702197 (E_RNA) where: Base-Base interactions energy: -703.810 where: short stacking energy: -286.331 Base-Backbone interact. energy: -2.308 local terms energy: -325.584207 where: bonds (distance) C4'-P energy: -62.468 bonds (distance) P-C4' energy: -72.426 flat angles C4'-P-C4' energy: -65.101 flat angles P-C4'-P energy: -44.706 tors. eta vs tors. theta energy: -80.883 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -965.062039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.062039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.923960 (E_RNA) where: Base-Base interactions energy: -653.837 where: short stacking energy: -283.190 Base-Backbone interact. energy: -0.571 local terms energy: -315.515541 where: bonds (distance) C4'-P energy: -51.985 bonds (distance) P-C4' energy: -67.867 flat angles C4'-P-C4' energy: -68.357 flat angles P-C4'-P energy: -59.881 tors. eta vs tors. theta energy: -67.427 Dist. restrs. and SS energy: 4.862 (S_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: 245 Temperature: 1.150000 Total energy: -975.922747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.922747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.014971 (E_RNA) where: Base-Base interactions energy: -655.672 where: short stacking energy: -255.130 Base-Backbone interact. energy: -3.167 local terms energy: -322.175545 where: bonds (distance) C4'-P energy: -70.946 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -76.630 flat angles P-C4'-P energy: -43.495 tors. eta vs tors. theta energy: -76.655 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -908.038009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.038009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.760511 (E_RNA) where: Base-Base interactions energy: -597.573 where: short stacking energy: -277.541 Base-Backbone interact. energy: -1.335 local terms energy: -311.852477 where: bonds (distance) C4'-P energy: -60.235 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -69.600 flat angles P-C4'-P energy: -46.636 tors. eta vs tors. theta energy: -84.001 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -837.621716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.621716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.254637 (E_RNA) where: Base-Base interactions energy: -549.154 where: short stacking energy: -248.625 Base-Backbone interact. energy: -0.986 local terms energy: -289.114691 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -66.647 flat angles C4'-P-C4' energy: -63.327 flat angles P-C4'-P energy: -45.183 tors. eta vs tors. theta energy: -62.679 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -714.622505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.622505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.515736 (E_RNA) where: Base-Base interactions energy: -473.983 where: short stacking energy: -192.274 Base-Backbone interact. energy: -1.510 local terms energy: -241.023496 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -62.178 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -737.350458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.350458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.466366 (E_RNA) where: Base-Base interactions energy: -508.774 where: short stacking energy: -205.872 Base-Backbone interact. energy: 1.861 local terms energy: -231.553208 where: bonds (distance) C4'-P energy: -61.713 bonds (distance) P-C4' energy: -54.705 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1269.400110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.400110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.329907 (E_RNA) where: Base-Base interactions energy: -901.050 where: short stacking energy: -381.882 Base-Backbone interact. energy: -1.902 local terms energy: -369.377588 where: bonds (distance) C4'-P energy: -63.277 bonds (distance) P-C4' energy: -61.598 flat angles C4'-P-C4' energy: -77.581 flat angles P-C4'-P energy: -54.827 tors. eta vs tors. theta energy: -112.094 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1176.504210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.504210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.553424 (E_RNA) where: Base-Base interactions energy: -831.383 where: short stacking energy: -338.015 Base-Backbone interact. energy: -0.980 local terms energy: -346.189830 where: bonds (distance) C4'-P energy: -71.935 bonds (distance) P-C4' energy: -66.445 flat angles C4'-P-C4' energy: -69.725 flat angles P-C4'-P energy: -44.107 tors. eta vs tors. theta energy: -93.978 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1110.123866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.123866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.750176 (E_RNA) where: Base-Base interactions energy: -744.670 where: short stacking energy: -328.537 Base-Backbone interact. energy: -1.386 local terms energy: -365.693928 where: bonds (distance) C4'-P energy: -73.541 bonds (distance) P-C4' energy: -63.344 flat angles C4'-P-C4' energy: -79.185 flat angles P-C4'-P energy: -47.684 tors. eta vs tors. theta energy: -101.940 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1076.443799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.443799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.490836 (E_RNA) where: Base-Base interactions energy: -724.462 where: short stacking energy: -309.789 Base-Backbone interact. energy: 0.359 local terms energy: -359.388243 where: bonds (distance) C4'-P energy: -63.151 bonds (distance) P-C4' energy: -72.635 flat angles C4'-P-C4' energy: -71.256 flat angles P-C4'-P energy: -58.809 tors. eta vs tors. theta energy: -93.537 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -992.341612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.341612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.050864 (E_RNA) where: Base-Base interactions energy: -655.260 where: short stacking energy: -286.204 Base-Backbone interact. energy: -0.328 local terms energy: -337.462108 where: bonds (distance) C4'-P energy: -69.370 bonds (distance) P-C4' energy: -66.979 flat angles C4'-P-C4' energy: -72.232 flat angles P-C4'-P energy: -45.423 tors. eta vs tors. theta energy: -83.459 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -971.491949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.491949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.353655 (E_RNA) where: Base-Base interactions energy: -662.992 where: short stacking energy: -289.766 Base-Backbone interact. energy: 1.440 local terms energy: -313.802105 where: bonds (distance) C4'-P energy: -71.477 bonds (distance) P-C4' energy: -61.576 flat angles C4'-P-C4' energy: -59.211 flat angles P-C4'-P energy: -43.748 tors. eta vs tors. theta energy: -77.791 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -855.022378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.022378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.612737 (E_RNA) where: Base-Base interactions energy: -554.415 where: short stacking energy: -239.016 Base-Backbone interact. energy: -0.506 local terms energy: -301.692457 where: bonds (distance) C4'-P energy: -56.088 bonds (distance) P-C4' energy: -62.772 flat angles C4'-P-C4' energy: -68.072 flat angles P-C4'-P energy: -47.554 tors. eta vs tors. theta energy: -67.206 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -832.163655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.163655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.833599 (E_RNA) where: Base-Base interactions energy: -542.619 where: short stacking energy: -212.269 Base-Backbone interact. energy: -0.675 local terms energy: -290.539956 where: bonds (distance) C4'-P energy: -62.076 bonds (distance) P-C4' energy: -64.060 flat angles C4'-P-C4' energy: -59.371 flat angles P-C4'-P energy: -42.593 tors. eta vs tors. theta energy: -62.439 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -773.733723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.733723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.943380 (E_RNA) where: Base-Base interactions energy: -508.122 where: short stacking energy: -217.566 Base-Backbone interact. energy: 0.869 local terms energy: -267.690842 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -72.499 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -48.794 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -698.974175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.974175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.432953 (E_RNA) where: Base-Base interactions energy: -463.558 where: short stacking energy: -197.689 Base-Backbone interact. energy: 0.029 local terms energy: -241.904816 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -58.371 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1273.735740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.735740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.899668 (E_RNA) where: Base-Base interactions energy: -890.240 where: short stacking energy: -354.447 Base-Backbone interact. energy: 0.028 local terms energy: -390.687875 where: bonds (distance) C4'-P energy: -76.141 bonds (distance) P-C4' energy: -67.771 flat angles C4'-P-C4' energy: -73.523 flat angles P-C4'-P energy: -55.282 tors. eta vs tors. theta energy: -117.971 Dist. restrs. and SS energy: 7.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1169.050625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.050625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.465971 (E_RNA) where: Base-Base interactions energy: -808.492 where: short stacking energy: -322.850 Base-Backbone interact. energy: -2.283 local terms energy: -359.691382 where: bonds (distance) C4'-P energy: -71.501 bonds (distance) P-C4' energy: -68.176 flat angles C4'-P-C4' energy: -68.693 flat angles P-C4'-P energy: -51.581 tors. eta vs tors. theta energy: -99.740 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1122.992249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.992249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.572056 (E_RNA) where: Base-Base interactions energy: -755.956 where: short stacking energy: -323.388 Base-Backbone interact. energy: 0.589 local terms energy: -368.204336 where: bonds (distance) C4'-P energy: -74.037 bonds (distance) P-C4' energy: -63.015 flat angles C4'-P-C4' energy: -79.170 flat angles P-C4'-P energy: -49.807 tors. eta vs tors. theta energy: -102.175 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1075.694556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.694556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.088689 (E_RNA) where: Base-Base interactions energy: -741.403 where: short stacking energy: -314.168 Base-Backbone interact. energy: -1.731 local terms energy: -333.954700 where: bonds (distance) C4'-P energy: -57.984 bonds (distance) P-C4' energy: -63.709 flat angles C4'-P-C4' energy: -79.600 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -92.747 Dist. restrs. and SS energy: 1.394 (S_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: 247 Temperature: 1.100000 Total energy: -983.854648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.854648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.729582 (E_RNA) where: Base-Base interactions energy: -667.159 where: short stacking energy: -282.894 Base-Backbone interact. energy: -1.568 local terms energy: -320.002452 where: bonds (distance) C4'-P energy: -52.006 bonds (distance) P-C4' energy: -66.093 flat angles C4'-P-C4' energy: -69.750 flat angles P-C4'-P energy: -44.445 tors. eta vs tors. theta energy: -87.709 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -976.754086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.754086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.588715 (E_RNA) where: Base-Base interactions energy: -672.888 where: short stacking energy: -296.100 Base-Backbone interact. energy: -1.521 local terms energy: -307.179304 where: bonds (distance) C4'-P energy: -51.320 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -72.661 flat angles P-C4'-P energy: -43.640 tors. eta vs tors. theta energy: -83.653 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -902.004407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.004407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.859786 (E_RNA) where: Base-Base interactions energy: -605.842 where: short stacking energy: -262.265 Base-Backbone interact. energy: 0.290 local terms energy: -301.307445 where: bonds (distance) C4'-P energy: -64.224 bonds (distance) P-C4' energy: -54.374 flat angles C4'-P-C4' energy: -70.428 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -74.670 Dist. restrs. and SS energy: 4.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -784.082750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.082750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.989538 (E_RNA) where: Base-Base interactions energy: -521.417 where: short stacking energy: -217.407 Base-Backbone interact. energy: -1.780 local terms energy: -265.792335 where: bonds (distance) C4'-P energy: -63.655 bonds (distance) P-C4' energy: -54.112 flat angles C4'-P-C4' energy: -58.119 flat angles P-C4'-P energy: -49.448 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 4.907 (S_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: 247 Temperature: 1.300000 Total energy: -802.344974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.344974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.539615 (E_RNA) where: Base-Base interactions energy: -527.566 where: short stacking energy: -207.908 Base-Backbone interact. energy: -1.145 local terms energy: -276.828554 where: bonds (distance) C4'-P energy: -56.301 bonds (distance) P-C4' energy: -62.578 flat angles C4'-P-C4' energy: -54.468 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -63.591 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -683.472039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.472039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.251816 (E_RNA) where: Base-Base interactions energy: -453.458 where: short stacking energy: -191.402 Base-Backbone interact. energy: -0.463 local terms energy: -239.331097 where: bonds (distance) C4'-P energy: -51.644 bonds (distance) P-C4' energy: -54.647 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -41.568 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 9.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1253.622841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.622841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.080476 (E_RNA) where: Base-Base interactions energy: -877.923 where: short stacking energy: -349.965 Base-Backbone interact. energy: 0.188 local terms energy: -376.345198 where: bonds (distance) C4'-P energy: -78.729 bonds (distance) P-C4' energy: -58.755 flat angles C4'-P-C4' energy: -75.757 flat angles P-C4'-P energy: -57.984 tors. eta vs tors. theta energy: -105.120 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1182.089171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.089171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.947007 (E_RNA) where: Base-Base interactions energy: -813.696 where: short stacking energy: -331.869 Base-Backbone interact. energy: -0.330 local terms energy: -368.920808 where: bonds (distance) C4'-P energy: -71.739 bonds (distance) P-C4' energy: -74.235 flat angles C4'-P-C4' energy: -76.763 flat angles P-C4'-P energy: -49.484 tors. eta vs tors. theta energy: -96.700 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1138.919775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.919775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.242168 (E_RNA) where: Base-Base interactions energy: -776.915 where: short stacking energy: -328.176 Base-Backbone interact. energy: -0.641 local terms energy: -361.686223 where: bonds (distance) C4'-P energy: -65.244 bonds (distance) P-C4' energy: -71.254 flat angles C4'-P-C4' energy: -80.082 flat angles P-C4'-P energy: -50.352 tors. eta vs tors. theta energy: -94.755 Dist. restrs. and SS energy: 0.322 (S_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: 248 Temperature: 1.050000 Total energy: -1069.294912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.294912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.541085 (E_RNA) where: Base-Base interactions energy: -728.307 where: short stacking energy: -302.652 Base-Backbone interact. energy: -1.911 local terms energy: -342.323870 where: bonds (distance) C4'-P energy: -64.703 bonds (distance) P-C4' energy: -69.789 flat angles C4'-P-C4' energy: -71.340 flat angles P-C4'-P energy: -46.231 tors. eta vs tors. theta energy: -90.260 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1006.386651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.386651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.088889 (E_RNA) where: Base-Base interactions energy: -673.984 where: short stacking energy: -291.199 Base-Backbone interact. energy: 1.413 local terms energy: -337.517194 where: bonds (distance) C4'-P energy: -58.779 bonds (distance) P-C4' energy: -62.897 flat angles C4'-P-C4' energy: -78.045 flat angles P-C4'-P energy: -45.843 tors. eta vs tors. theta energy: -91.953 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -933.027253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.027253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.162758 (E_RNA) where: Base-Base interactions energy: -626.407 where: short stacking energy: -276.827 Base-Backbone interact. energy: 4.406 local terms energy: -313.161732 where: bonds (distance) C4'-P energy: -60.413 bonds (distance) P-C4' energy: -70.823 flat angles C4'-P-C4' energy: -65.821 flat angles P-C4'-P energy: -45.879 tors. eta vs tors. theta energy: -70.226 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -934.231730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.231730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.694850 (E_RNA) where: Base-Base interactions energy: -630.875 where: short stacking energy: -307.684 Base-Backbone interact. energy: -0.011 local terms energy: -304.808235 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -60.256 flat angles C4'-P-C4' energy: -59.564 flat angles P-C4'-P energy: -54.954 tors. eta vs tors. theta energy: -82.282 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -783.072548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.072548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.509307 (E_RNA) where: Base-Base interactions energy: -521.638 where: short stacking energy: -217.086 Base-Backbone interact. energy: -1.501 local terms energy: -263.369418 where: bonds (distance) C4'-P energy: -66.527 bonds (distance) P-C4' energy: -51.264 flat angles C4'-P-C4' energy: -61.923 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 3.437 (S_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: 248 Temperature: 1.300000 Total energy: -801.717349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.717349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.155138 (E_RNA) where: Base-Base interactions energy: -543.549 where: short stacking energy: -215.668 Base-Backbone interact. energy: -0.064 local terms energy: -259.542056 where: bonds (distance) C4'-P energy: -71.352 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -57.092 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -53.690 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -672.815169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.815169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.720682 (E_RNA) where: Base-Base interactions energy: -460.359 where: short stacking energy: -192.242 Base-Backbone interact. energy: -1.974 local terms energy: -217.387883 where: bonds (distance) C4'-P energy: -55.345 bonds (distance) P-C4' energy: -62.915 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 6.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1249.762453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.762453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.224141 (E_RNA) where: Base-Base interactions energy: -872.397 where: short stacking energy: -355.736 Base-Backbone interact. energy: -2.373 local terms energy: -375.454285 where: bonds (distance) C4'-P energy: -68.329 bonds (distance) P-C4' energy: -69.339 flat angles C4'-P-C4' energy: -79.711 flat angles P-C4'-P energy: -49.084 tors. eta vs tors. theta energy: -108.991 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1179.290289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.290289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.291882 (E_RNA) where: Base-Base interactions energy: -822.684 where: short stacking energy: -321.335 Base-Backbone interact. energy: -1.394 local terms energy: -356.213094 where: bonds (distance) C4'-P energy: -67.551 bonds (distance) P-C4' energy: -72.018 flat angles C4'-P-C4' energy: -74.446 flat angles P-C4'-P energy: -46.931 tors. eta vs tors. theta energy: -95.267 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1146.132097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.132097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.848727 (E_RNA) where: Base-Base interactions energy: -799.741 where: short stacking energy: -330.609 Base-Backbone interact. energy: 0.191 local terms energy: -347.299449 where: bonds (distance) C4'-P energy: -64.965 bonds (distance) P-C4' energy: -66.733 flat angles C4'-P-C4' energy: -79.240 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -101.429 Dist. restrs. and SS energy: 0.717 (S_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: 249 Temperature: 1.050000 Total energy: -1086.153488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.153488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.508188 (E_RNA) where: Base-Base interactions energy: -751.956 where: short stacking energy: -315.257 Base-Backbone interact. energy: -0.075 local terms energy: -336.477402 where: bonds (distance) C4'-P energy: -63.626 bonds (distance) P-C4' energy: -56.389 flat angles C4'-P-C4' energy: -72.033 flat angles P-C4'-P energy: -52.408 tors. eta vs tors. theta energy: -92.021 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1004.622641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.622641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.272073 (E_RNA) where: Base-Base interactions energy: -694.267 where: short stacking energy: -307.520 Base-Backbone interact. energy: -1.991 local terms energy: -312.013996 where: bonds (distance) C4'-P energy: -58.000 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -68.748 flat angles P-C4'-P energy: -53.438 tors. eta vs tors. theta energy: -81.288 Dist. restrs. and SS energy: 3.649 (S_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: 249 Temperature: 1.150000 Total energy: -941.955371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.955371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.393055 (E_RNA) where: Base-Base interactions energy: -624.862 where: short stacking energy: -260.055 Base-Backbone interact. energy: 2.608 local terms energy: -322.139868 where: bonds (distance) C4'-P energy: -62.562 bonds (distance) P-C4' energy: -63.161 flat angles C4'-P-C4' energy: -66.345 flat angles P-C4'-P energy: -48.516 tors. eta vs tors. theta energy: -81.555 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -872.314152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.314152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.153432 (E_RNA) where: Base-Base interactions energy: -577.854 where: short stacking energy: -245.430 Base-Backbone interact. energy: -0.474 local terms energy: -294.824963 where: bonds (distance) C4'-P energy: -62.615 bonds (distance) P-C4' energy: -59.772 flat angles C4'-P-C4' energy: -67.479 flat angles P-C4'-P energy: -42.753 tors. eta vs tors. theta energy: -62.206 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -785.337635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.337635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.693854 (E_RNA) where: Base-Base interactions energy: -520.560 where: short stacking energy: -205.690 Base-Backbone interact. energy: -0.865 local terms energy: -266.268788 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -65.124 flat angles P-C4'-P energy: -46.197 tors. eta vs tors. theta energy: -54.413 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -750.252765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.252765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.335675 (E_RNA) where: Base-Base interactions energy: -493.514 where: short stacking energy: -215.917 Base-Backbone interact. energy: 3.356 local terms energy: -270.177442 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -55.564 flat angles C4'-P-C4' energy: -71.298 flat angles P-C4'-P energy: -43.647 tors. eta vs tors. theta energy: -58.046 Dist. restrs. and SS energy: 10.083 (S_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: 249 Temperature: 1.350000 Total energy: -641.341894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.341894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.390275 (E_RNA) where: Base-Base interactions energy: -420.226 where: short stacking energy: -161.282 Base-Backbone interact. energy: 0.831 local terms energy: -226.994776 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -63.589 flat angles C4'-P-C4' energy: -60.506 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -31.791 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1270.800760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.800760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.044008 (E_RNA) where: Base-Base interactions energy: -905.778 where: short stacking energy: -353.929 Base-Backbone interact. energy: 1.911 local terms energy: -368.177526 where: bonds (distance) C4'-P energy: -71.728 bonds (distance) P-C4' energy: -55.827 flat angles C4'-P-C4' energy: -76.167 flat angles P-C4'-P energy: -49.964 tors. eta vs tors. theta energy: -114.491 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1196.787426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.787426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.978053 (E_RNA) where: Base-Base interactions energy: -832.555 where: short stacking energy: -333.870 Base-Backbone interact. energy: -2.362 local terms energy: -369.060159 where: bonds (distance) C4'-P energy: -71.999 bonds (distance) P-C4' energy: -63.822 flat angles C4'-P-C4' energy: -76.562 flat angles P-C4'-P energy: -55.881 tors. eta vs tors. theta energy: -100.797 Dist. restrs. and SS energy: 7.191 (S_DIST_RNA) chem. 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: -1139.285701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.285701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.224496 (E_RNA) where: Base-Base interactions energy: -793.914 where: short stacking energy: -330.113 Base-Backbone interact. energy: -0.929 local terms energy: -345.382230 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -69.434 flat angles C4'-P-C4' energy: -73.464 flat angles P-C4'-P energy: -49.641 tors. eta vs tors. theta energy: -100.461 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1076.571259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.571259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.329797 (E_RNA) where: Base-Base interactions energy: -752.231 where: short stacking energy: -296.661 Base-Backbone interact. energy: -1.053 local terms energy: -325.045830 where: bonds (distance) C4'-P energy: -59.297 bonds (distance) P-C4' energy: -56.194 flat angles C4'-P-C4' energy: -69.915 flat angles P-C4'-P energy: -48.051 tors. eta vs tors. theta energy: -91.589 Dist. restrs. and SS energy: 1.759 (S_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: 250 Temperature: 1.100000 Total energy: -980.727533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.727533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.108984 (E_RNA) where: Base-Base interactions energy: -677.696 where: short stacking energy: -280.164 Base-Backbone interact. energy: -0.942 local terms energy: -305.470791 where: bonds (distance) C4'-P energy: -57.275 bonds (distance) P-C4' energy: -63.460 flat angles C4'-P-C4' energy: -71.688 flat angles P-C4'-P energy: -40.064 tors. eta vs tors. theta energy: -72.983 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -949.960809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.960809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.076864 (E_RNA) where: Base-Base interactions energy: -651.068 where: short stacking energy: -282.193 Base-Backbone interact. energy: -1.169 local terms energy: -303.839885 where: bonds (distance) C4'-P energy: -56.821 bonds (distance) P-C4' energy: -67.734 flat angles C4'-P-C4' energy: -54.292 flat angles P-C4'-P energy: -43.943 tors. eta vs tors. theta energy: -81.049 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -905.558342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.558342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.279553 (E_RNA) where: Base-Base interactions energy: -593.768 where: short stacking energy: -247.273 Base-Backbone interact. energy: -0.377 local terms energy: -312.134991 where: bonds (distance) C4'-P energy: -61.078 bonds (distance) P-C4' energy: -68.893 flat angles C4'-P-C4' energy: -60.080 flat angles P-C4'-P energy: -44.273 tors. eta vs tors. theta energy: -77.811 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -787.794509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.794509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.598204 (E_RNA) where: Base-Base interactions energy: -502.032 where: short stacking energy: -221.784 Base-Backbone interact. energy: -1.271 local terms energy: -287.295029 where: bonds (distance) C4'-P energy: -64.809 bonds (distance) P-C4' energy: -63.026 flat angles C4'-P-C4' energy: -58.457 flat angles P-C4'-P energy: -41.481 tors. eta vs tors. theta energy: -59.522 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -745.235425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.235425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.727330 (E_RNA) where: Base-Base interactions energy: -494.615 where: short stacking energy: -215.470 Base-Backbone interact. energy: 0.636 local terms energy: -256.748333 where: bonds (distance) C4'-P energy: -48.380 bonds (distance) P-C4' energy: -59.364 flat angles C4'-P-C4' energy: -63.443 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -54.839 Dist. restrs. and SS energy: 5.492 (S_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: 250 Temperature: 1.350000 Total energy: -683.402897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.402897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.217527 (E_RNA) where: Base-Base interactions energy: -457.565 where: short stacking energy: -201.740 Base-Backbone interact. energy: 1.939 local terms energy: -234.591980 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -71.203 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1273.351072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.351072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.096769 (E_RNA) where: Base-Base interactions energy: -902.672 where: short stacking energy: -372.668 Base-Backbone interact. energy: -1.679 local terms energy: -370.745718 where: bonds (distance) C4'-P energy: -64.778 bonds (distance) P-C4' energy: -66.108 flat angles C4'-P-C4' energy: -78.724 flat angles P-C4'-P energy: -50.338 tors. eta vs tors. theta energy: -110.798 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. 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: -1196.455437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.455437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.907480 (E_RNA) where: Base-Base interactions energy: -836.174 where: short stacking energy: -340.586 Base-Backbone interact. energy: -1.509 local terms energy: -361.224444 where: bonds (distance) C4'-P energy: -64.908 bonds (distance) P-C4' energy: -67.604 flat angles C4'-P-C4' energy: -72.026 flat angles P-C4'-P energy: -55.201 tors. eta vs tors. theta energy: -101.485 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1154.899304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.899304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.042891 (E_RNA) where: Base-Base interactions energy: -812.022 where: short stacking energy: -347.358 Base-Backbone interact. energy: -0.126 local terms energy: -344.894877 where: bonds (distance) C4'-P energy: -65.158 bonds (distance) P-C4' energy: -64.958 flat angles C4'-P-C4' energy: -70.247 flat angles P-C4'-P energy: -42.925 tors. eta vs tors. theta energy: -101.607 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1078.558755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.558755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.163386 (E_RNA) where: Base-Base interactions energy: -771.774 where: short stacking energy: -335.376 Base-Backbone interact. energy: -0.271 local terms energy: -309.118435 where: bonds (distance) C4'-P energy: -67.528 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -66.809 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -89.665 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -949.237275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.237275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.085679 (E_RNA) where: Base-Base interactions energy: -646.125 where: short stacking energy: -260.022 Base-Backbone interact. energy: 0.360 local terms energy: -304.320806 where: bonds (distance) C4'-P energy: -52.138 bonds (distance) P-C4' energy: -64.175 flat angles C4'-P-C4' energy: -62.662 flat angles P-C4'-P energy: -44.363 tors. eta vs tors. theta energy: -80.983 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -979.323049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.323049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.376352 (E_RNA) where: Base-Base interactions energy: -666.021 where: short stacking energy: -280.959 Base-Backbone interact. energy: -0.523 local terms energy: -318.832854 where: bonds (distance) C4'-P energy: -62.552 bonds (distance) P-C4' energy: -70.232 flat angles C4'-P-C4' energy: -63.936 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -83.886 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -874.305692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.305692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.581363 (E_RNA) where: Base-Base interactions energy: -586.610 where: short stacking energy: -247.717 Base-Backbone interact. energy: -1.741 local terms energy: -286.230768 where: bonds (distance) C4'-P energy: -61.316 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -76.106 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -779.710760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.710760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.753201 (E_RNA) where: Base-Base interactions energy: -517.377 where: short stacking energy: -203.847 Base-Backbone interact. energy: -1.921 local terms energy: -262.455249 where: bonds (distance) C4'-P energy: -59.922 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -63.870 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 2.042 (S_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: 251 Temperature: 1.300000 Total energy: -761.953355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.953355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.899810 (E_RNA) where: Base-Base interactions energy: -517.053 where: short stacking energy: -220.487 Base-Backbone interact. energy: 0.224 local terms energy: -247.071033 where: bonds (distance) C4'-P energy: -58.286 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -59.241 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 1.946 (S_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: 251 Temperature: 1.350000 Total energy: -697.517855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.517855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.484968 (E_RNA) where: Base-Base interactions energy: -460.571 where: short stacking energy: -192.690 Base-Backbone interact. energy: -0.429 local terms energy: -245.485810 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -60.023 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 8.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1254.824898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.824898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.041837 (E_RNA) where: Base-Base interactions energy: -873.280 where: short stacking energy: -359.529 Base-Backbone interact. energy: -2.021 local terms energy: -380.740657 where: bonds (distance) C4'-P energy: -71.011 bonds (distance) P-C4' energy: -68.779 flat angles C4'-P-C4' energy: -78.657 flat angles P-C4'-P energy: -48.977 tors. eta vs tors. theta energy: -113.316 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. 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: -1216.120965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.120965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.002000 (E_RNA) where: Base-Base interactions energy: -857.348 where: short stacking energy: -343.254 Base-Backbone interact. energy: -0.799 local terms energy: -358.854865 where: bonds (distance) C4'-P energy: -71.292 bonds (distance) P-C4' energy: -60.641 flat angles C4'-P-C4' energy: -79.853 flat angles P-C4'-P energy: -50.495 tors. eta vs tors. theta energy: -96.574 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1101.856910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.856910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.451194 (E_RNA) where: Base-Base interactions energy: -751.188 where: short stacking energy: -319.182 Base-Backbone interact. energy: -0.184 local terms energy: -351.079212 where: bonds (distance) C4'-P energy: -60.315 bonds (distance) P-C4' energy: -68.397 flat angles C4'-P-C4' energy: -75.727 flat angles P-C4'-P energy: -53.032 tors. eta vs tors. theta energy: -93.608 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1121.380525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.380525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.495191 (E_RNA) where: Base-Base interactions energy: -772.949 where: short stacking energy: -333.484 Base-Backbone interact. energy: -1.150 local terms energy: -348.395487 where: bonds (distance) C4'-P energy: -61.133 bonds (distance) P-C4' energy: -64.213 flat angles C4'-P-C4' energy: -74.591 flat angles P-C4'-P energy: -46.922 tors. eta vs tors. theta energy: -101.537 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -997.837853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.837853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.635045 (E_RNA) where: Base-Base interactions energy: -671.820 where: short stacking energy: -288.726 Base-Backbone interact. energy: -0.868 local terms energy: -326.946840 where: bonds (distance) C4'-P energy: -61.395 bonds (distance) P-C4' energy: -65.536 flat angles C4'-P-C4' energy: -73.126 flat angles P-C4'-P energy: -49.361 tors. eta vs tors. theta energy: -77.529 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -958.788412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.788412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.389820 (E_RNA) where: Base-Base interactions energy: -638.392 where: short stacking energy: -254.159 Base-Backbone interact. energy: -1.599 local terms energy: -320.398568 where: bonds (distance) C4'-P energy: -63.451 bonds (distance) P-C4' energy: -68.202 flat angles C4'-P-C4' energy: -70.031 flat angles P-C4'-P energy: -45.943 tors. eta vs tors. theta energy: -72.771 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -883.873675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.873675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.748558 (E_RNA) where: Base-Base interactions energy: -597.250 where: short stacking energy: -263.883 Base-Backbone interact. energy: -0.667 local terms energy: -291.831733 where: bonds (distance) C4'-P energy: -59.318 bonds (distance) P-C4' energy: -60.603 flat angles C4'-P-C4' energy: -58.774 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -75.746 Dist. restrs. and SS energy: 5.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -785.715572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.715572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.911091 (E_RNA) where: Base-Base interactions energy: -538.783 where: short stacking energy: -225.083 Base-Backbone interact. energy: -0.664 local terms energy: -251.464261 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -63.401 flat angles C4'-P-C4' energy: -55.625 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -56.082 Dist. restrs. and SS energy: 5.196 (S_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: 252 Temperature: 1.300000 Total energy: -725.559209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.559209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.642441 (E_RNA) where: Base-Base interactions energy: -479.809 where: short stacking energy: -223.586 Base-Backbone interact. energy: -0.802 local terms energy: -250.030987 where: bonds (distance) C4'-P energy: -54.951 bonds (distance) P-C4' energy: -60.896 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -53.326 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -688.984134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.984134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.214044 (E_RNA) where: Base-Base interactions energy: -443.706 where: short stacking energy: -195.198 Base-Backbone interact. energy: 0.763 local terms energy: -250.270810 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -62.423 flat angles C4'-P-C4' energy: -50.293 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -54.351 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1279.621832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.621832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.514216 (E_RNA) where: Base-Base interactions energy: -888.292 where: short stacking energy: -360.147 Base-Backbone interact. energy: -3.289 local terms energy: -388.932887 where: bonds (distance) C4'-P energy: -71.109 bonds (distance) P-C4' energy: -75.518 flat angles C4'-P-C4' energy: -76.527 flat angles P-C4'-P energy: -48.791 tors. eta vs tors. theta energy: -116.988 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1196.795642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.795642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.574694 (E_RNA) where: Base-Base interactions energy: -826.598 where: short stacking energy: -343.617 Base-Backbone interact. energy: 0.897 local terms energy: -371.874227 where: bonds (distance) C4'-P energy: -66.415 bonds (distance) P-C4' energy: -69.881 flat angles C4'-P-C4' energy: -76.847 flat angles P-C4'-P energy: -56.799 tors. eta vs tors. theta energy: -101.932 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1109.673833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.673833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.276837 (E_RNA) where: Base-Base interactions energy: -772.315 where: short stacking energy: -321.844 Base-Backbone interact. energy: -0.567 local terms energy: -340.393906 where: bonds (distance) C4'-P energy: -69.341 bonds (distance) P-C4' energy: -54.367 flat angles C4'-P-C4' energy: -76.020 flat angles P-C4'-P energy: -48.720 tors. eta vs tors. theta energy: -91.946 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. 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: -1125.897425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.897425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.087712 (E_RNA) where: Base-Base interactions energy: -787.195 where: short stacking energy: -349.162 Base-Backbone interact. energy: -1.755 local terms energy: -340.137636 where: bonds (distance) C4'-P energy: -62.360 bonds (distance) P-C4' energy: -60.501 flat angles C4'-P-C4' energy: -72.706 flat angles P-C4'-P energy: -42.487 tors. eta vs tors. theta energy: -102.083 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1033.724637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.724637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.279085 (E_RNA) where: Base-Base interactions energy: -696.365 where: short stacking energy: -296.838 Base-Backbone interact. energy: -1.093 local terms energy: -339.821289 where: bonds (distance) C4'-P energy: -64.455 bonds (distance) P-C4' energy: -56.983 flat angles C4'-P-C4' energy: -80.846 flat angles P-C4'-P energy: -49.389 tors. eta vs tors. theta energy: -88.147 Dist. restrs. and SS energy: 3.554 (S_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: 253 Temperature: 1.150000 Total energy: -911.188951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.188951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.516139 (E_RNA) where: Base-Base interactions energy: -610.432 where: short stacking energy: -252.492 Base-Backbone interact. energy: 0.267 local terms energy: -302.350984 where: bonds (distance) C4'-P energy: -50.173 bonds (distance) P-C4' energy: -64.302 flat angles C4'-P-C4' energy: -61.917 flat angles P-C4'-P energy: -49.560 tors. eta vs tors. theta energy: -76.398 Dist. restrs. and SS energy: 1.327 (S_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: 253 Temperature: 1.200000 Total energy: -897.138860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.138860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.124302 (E_RNA) where: Base-Base interactions energy: -597.760 where: short stacking energy: -266.995 Base-Backbone interact. energy: -1.884 local terms energy: -300.479504 where: bonds (distance) C4'-P energy: -60.346 bonds (distance) P-C4' energy: -60.281 flat angles C4'-P-C4' energy: -64.751 flat angles P-C4'-P energy: -50.553 tors. eta vs tors. theta energy: -64.548 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -773.911840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.911840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.159578 (E_RNA) where: Base-Base interactions energy: -513.878 where: short stacking energy: -212.647 Base-Backbone interact. energy: 3.478 local terms energy: -265.759736 where: bonds (distance) C4'-P energy: -63.090 bonds (distance) P-C4' energy: -55.584 flat angles C4'-P-C4' energy: -58.977 flat angles P-C4'-P energy: -40.876 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -784.480339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.480339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.343074 (E_RNA) where: Base-Base interactions energy: -508.177 where: short stacking energy: -221.663 Base-Backbone interact. energy: 2.385 local terms energy: -280.551265 where: bonds (distance) C4'-P energy: -55.663 bonds (distance) P-C4' energy: -60.568 flat angles C4'-P-C4' energy: -69.697 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 1.863 (S_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: 253 Temperature: 1.350000 Total energy: -692.801278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.801278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.826805 (E_RNA) where: Base-Base interactions energy: -464.250 where: short stacking energy: -195.700 Base-Backbone interact. energy: 2.160 local terms energy: -235.736856 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -59.529 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1267.537107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.537107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.133301 (E_RNA) where: Base-Base interactions energy: -888.040 where: short stacking energy: -353.952 Base-Backbone interact. energy: 1.071 local terms energy: -381.164910 where: bonds (distance) C4'-P energy: -70.278 bonds (distance) P-C4' energy: -60.614 flat angles C4'-P-C4' energy: -81.209 flat angles P-C4'-P energy: -59.855 tors. eta vs tors. theta energy: -109.208 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1215.520093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.520093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.873588 (E_RNA) where: Base-Base interactions energy: -835.767 where: short stacking energy: -326.159 Base-Backbone interact. energy: -2.816 local terms energy: -378.290268 where: bonds (distance) C4'-P energy: -73.197 bonds (distance) P-C4' energy: -63.119 flat angles C4'-P-C4' energy: -85.280 flat angles P-C4'-P energy: -54.399 tors. eta vs tors. theta energy: -102.296 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1105.219078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.219078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.055610 (E_RNA) where: Base-Base interactions energy: -770.168 where: short stacking energy: -326.681 Base-Backbone interact. energy: -0.572 local terms energy: -336.316219 where: bonds (distance) C4'-P energy: -60.947 bonds (distance) P-C4' energy: -70.751 flat angles C4'-P-C4' energy: -64.008 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -97.521 Dist. restrs. and SS energy: 1.837 (S_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: 254 Temperature: 1.050000 Total energy: -1060.413968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.413968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.468031 (E_RNA) where: Base-Base interactions energy: -728.032 where: short stacking energy: -313.427 Base-Backbone interact. energy: -2.807 local terms energy: -330.629198 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -62.653 flat angles C4'-P-C4' energy: -71.079 flat angles P-C4'-P energy: -53.295 tors. eta vs tors. theta energy: -89.534 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1048.598523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.598523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.954499 (E_RNA) where: Base-Base interactions energy: -728.451 where: short stacking energy: -310.450 Base-Backbone interact. energy: -1.859 local terms energy: -319.644943 where: bonds (distance) C4'-P energy: -56.731 bonds (distance) P-C4' energy: -67.525 flat angles C4'-P-C4' energy: -69.584 flat angles P-C4'-P energy: -40.807 tors. eta vs tors. theta energy: -84.998 Dist. restrs. and SS energy: 1.356 (S_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: -926.439291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.439291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.450797 (E_RNA) where: Base-Base interactions energy: -612.242 where: short stacking energy: -264.834 Base-Backbone interact. energy: -0.781 local terms energy: -314.428055 where: bonds (distance) C4'-P energy: -63.225 bonds (distance) P-C4' energy: -65.481 flat angles C4'-P-C4' energy: -58.300 flat angles P-C4'-P energy: -47.865 tors. eta vs tors. theta energy: -79.557 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -899.518801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.518801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.511449 (E_RNA) where: Base-Base interactions energy: -602.028 where: short stacking energy: -257.906 Base-Backbone interact. energy: -0.830 local terms energy: -297.653830 where: bonds (distance) C4'-P energy: -54.900 bonds (distance) P-C4' energy: -65.265 flat angles C4'-P-C4' energy: -66.519 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -70.606 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -786.147361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.147361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.091860 (E_RNA) where: Base-Base interactions energy: -531.414 where: short stacking energy: -236.732 Base-Backbone interact. energy: 0.650 local terms energy: -264.327129 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -57.808 flat angles C4'-P-C4' energy: -61.233 flat angles P-C4'-P energy: -42.916 tors. eta vs tors. theta energy: -54.349 Dist. restrs. and SS energy: 8.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -711.295197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.295197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.195889 (E_RNA) where: Base-Base interactions energy: -466.437 where: short stacking energy: -182.846 Base-Backbone interact. energy: -2.395 local terms energy: -244.364538 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -68.790 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -731.961716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.961716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.840563 (E_RNA) where: Base-Base interactions energy: -521.731 where: short stacking energy: -220.623 Base-Backbone interact. energy: 1.762 local terms energy: -214.871461 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -52.156 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1263.258685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.258685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.036488 (E_RNA) where: Base-Base interactions energy: -887.502 where: short stacking energy: -357.667 Base-Backbone interact. energy: -1.938 local terms energy: -375.596002 where: bonds (distance) C4'-P energy: -60.161 bonds (distance) P-C4' energy: -72.801 flat angles C4'-P-C4' energy: -82.460 flat angles P-C4'-P energy: -54.297 tors. eta vs tors. theta energy: -105.878 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1199.059448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.059448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.327913 (E_RNA) where: Base-Base interactions energy: -829.979 where: short stacking energy: -353.024 Base-Backbone interact. energy: -2.750 local terms energy: -367.598736 where: bonds (distance) C4'-P energy: -68.039 bonds (distance) P-C4' energy: -66.732 flat angles C4'-P-C4' energy: -81.221 flat angles P-C4'-P energy: -48.670 tors. eta vs tors. theta energy: -102.937 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1119.902627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.902627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.097117 (E_RNA) where: Base-Base interactions energy: -761.709 where: short stacking energy: -320.399 Base-Backbone interact. energy: -1.180 local terms energy: -358.207791 where: bonds (distance) C4'-P energy: -65.672 bonds (distance) P-C4' energy: -66.205 flat angles C4'-P-C4' energy: -77.399 flat angles P-C4'-P energy: -50.038 tors. eta vs tors. theta energy: -98.894 Dist. restrs. and SS energy: 1.194 (S_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: 255 Temperature: 1.050000 Total energy: -1056.116438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.116438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.107864 (E_RNA) where: Base-Base interactions energy: -730.740 where: short stacking energy: -296.149 Base-Backbone interact. energy: -2.019 local terms energy: -328.348341 where: bonds (distance) C4'-P energy: -60.296 bonds (distance) P-C4' energy: -69.246 flat angles C4'-P-C4' energy: -65.723 flat angles P-C4'-P energy: -43.822 tors. eta vs tors. theta energy: -89.262 Dist. restrs. and SS energy: 4.991 (S_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: 255 Temperature: 1.100000 Total energy: -1002.967271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.967271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.266892 (E_RNA) where: Base-Base interactions energy: -678.959 where: short stacking energy: -290.209 Base-Backbone interact. energy: 4.812 local terms energy: -330.119779 where: bonds (distance) C4'-P energy: -64.430 bonds (distance) P-C4' energy: -69.844 flat angles C4'-P-C4' energy: -68.291 flat angles P-C4'-P energy: -47.717 tors. eta vs tors. theta energy: -79.838 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -947.310865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.310865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.992889 (E_RNA) where: Base-Base interactions energy: -640.752 where: short stacking energy: -275.273 Base-Backbone interact. energy: 0.334 local terms energy: -308.575556 where: bonds (distance) C4'-P energy: -63.611 bonds (distance) P-C4' energy: -65.636 flat angles C4'-P-C4' energy: -61.539 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -80.274 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -825.180801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.180801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.858208 (E_RNA) where: Base-Base interactions energy: -519.750 where: short stacking energy: -224.617 Base-Backbone interact. energy: -0.149 local terms energy: -307.959376 where: bonds (distance) C4'-P energy: -59.747 bonds (distance) P-C4' energy: -54.990 flat angles C4'-P-C4' energy: -71.506 flat angles P-C4'-P energy: -51.454 tors. eta vs tors. theta energy: -70.262 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -809.850235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.850235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.704018 (E_RNA) where: Base-Base interactions energy: -550.530 where: short stacking energy: -249.161 Base-Backbone interact. energy: 2.206 local terms energy: -267.380627 where: bonds (distance) C4'-P energy: -56.253 bonds (distance) P-C4' energy: -61.508 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -56.085 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -785.453254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.453254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.158208 (E_RNA) where: Base-Base interactions energy: -539.402 where: short stacking energy: -229.776 Base-Backbone interact. energy: -1.411 local terms energy: -246.344946 where: bonds (distance) C4'-P energy: -54.371 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -40.927 tors. eta vs tors. theta energy: -60.193 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -744.433696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.433696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.423528 (E_RNA) where: Base-Base interactions energy: -515.563 where: short stacking energy: -202.376 Base-Backbone interact. energy: -0.312 local terms energy: -229.548278 where: bonds (distance) C4'-P energy: -52.595 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -58.926 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1263.560213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.560213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.150328 (E_RNA) where: Base-Base interactions energy: -878.482 where: short stacking energy: -340.145 Base-Backbone interact. energy: -0.594 local terms energy: -386.074367 where: bonds (distance) C4'-P energy: -73.005 bonds (distance) P-C4' energy: -72.240 flat angles C4'-P-C4' energy: -78.204 flat angles P-C4'-P energy: -52.279 tors. eta vs tors. theta energy: -110.347 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. 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: -1191.485984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.485984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.405638 (E_RNA) where: Base-Base interactions energy: -827.913 where: short stacking energy: -349.417 Base-Backbone interact. energy: -1.694 local terms energy: -362.798680 where: bonds (distance) C4'-P energy: -71.308 bonds (distance) P-C4' energy: -64.943 flat angles C4'-P-C4' energy: -70.061 flat angles P-C4'-P energy: -52.083 tors. eta vs tors. theta energy: -104.403 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. 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: -1133.117455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.117455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.354264 (E_RNA) where: Base-Base interactions energy: -777.746 where: short stacking energy: -329.158 Base-Backbone interact. energy: -0.558 local terms energy: -356.050659 where: bonds (distance) C4'-P energy: -53.234 bonds (distance) P-C4' energy: -77.158 flat angles C4'-P-C4' energy: -78.607 flat angles P-C4'-P energy: -50.660 tors. eta vs tors. theta energy: -96.391 Dist. restrs. and SS energy: 1.237 (S_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: 256 Temperature: 1.050000 Total energy: -1053.177500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.177500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.825286 (E_RNA) where: Base-Base interactions energy: -715.035 where: short stacking energy: -304.210 Base-Backbone interact. energy: -0.323 local terms energy: -339.467110 where: bonds (distance) C4'-P energy: -62.939 bonds (distance) P-C4' energy: -75.387 flat angles C4'-P-C4' energy: -61.014 flat angles P-C4'-P energy: -52.587 tors. eta vs tors. theta energy: -87.539 Dist. restrs. and SS energy: 1.648 (S_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: 256 Temperature: 1.100000 Total energy: -1021.024118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.024118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.799743 (E_RNA) where: Base-Base interactions energy: -694.193 where: short stacking energy: -295.779 Base-Backbone interact. energy: 2.794 local terms energy: -330.400850 where: bonds (distance) C4'-P energy: -62.001 bonds (distance) P-C4' energy: -65.687 flat angles C4'-P-C4' energy: -76.502 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -84.594 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -914.735329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.735329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.814999 (E_RNA) where: Base-Base interactions energy: -624.227 where: short stacking energy: -276.231 Base-Backbone interact. energy: 0.757 local terms energy: -292.344797 where: bonds (distance) C4'-P energy: -53.762 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -67.230 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -80.025 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -799.318890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.318890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.912999 (E_RNA) where: Base-Base interactions energy: -515.150 where: short stacking energy: -213.414 Base-Backbone interact. energy: -0.365 local terms energy: -288.398642 where: bonds (distance) C4'-P energy: -62.282 bonds (distance) P-C4' energy: -64.870 flat angles C4'-P-C4' energy: -73.349 flat angles P-C4'-P energy: -43.590 tors. eta vs tors. theta energy: -44.308 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -782.081642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.081642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.845575 (E_RNA) where: Base-Base interactions energy: -511.748 where: short stacking energy: -223.964 Base-Backbone interact. energy: 2.779 local terms energy: -277.876175 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -62.030 flat angles C4'-P-C4' energy: -63.242 flat angles P-C4'-P energy: -40.266 tors. eta vs tors. theta energy: -60.329 Dist. restrs. and SS energy: 4.764 (S_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: 256 Temperature: 1.300000 Total energy: -772.378175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.378175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.862389 (E_RNA) where: Base-Base interactions energy: -530.054 where: short stacking energy: -238.370 Base-Backbone interact. energy: 1.638 local terms energy: -245.446425 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -53.573 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -759.856130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.856130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.680828 (E_RNA) where: Base-Base interactions energy: -514.462 where: short stacking energy: -215.348 Base-Backbone interact. energy: -1.136 local terms energy: -247.082240 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -60.322 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -56.730 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1257.552897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.552897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.393225 (E_RNA) where: Base-Base interactions energy: -871.944 where: short stacking energy: -355.535 Base-Backbone interact. energy: -0.472 local terms energy: -390.976551 where: bonds (distance) C4'-P energy: -79.753 bonds (distance) P-C4' energy: -72.218 flat angles C4'-P-C4' energy: -78.585 flat angles P-C4'-P energy: -50.165 tors. eta vs tors. theta energy: -110.256 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1158.954799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.954799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.233472 (E_RNA) where: Base-Base interactions energy: -803.256 where: short stacking energy: -326.180 Base-Backbone interact. energy: -3.085 local terms energy: -352.892830 where: bonds (distance) C4'-P energy: -67.594 bonds (distance) P-C4' energy: -70.227 flat angles C4'-P-C4' energy: -64.574 flat angles P-C4'-P energy: -50.852 tors. eta vs tors. theta energy: -99.647 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. 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: -1107.382808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.382808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.292745 (E_RNA) where: Base-Base interactions energy: -754.633 where: short stacking energy: -312.642 Base-Backbone interact. energy: 0.421 local terms energy: -356.080881 where: bonds (distance) C4'-P energy: -64.375 bonds (distance) P-C4' energy: -66.127 flat angles C4'-P-C4' energy: -80.158 flat angles P-C4'-P energy: -48.058 tors. eta vs tors. theta energy: -97.362 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1047.880994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.880994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.030165 (E_RNA) where: Base-Base interactions energy: -732.231 where: short stacking energy: -319.009 Base-Backbone interact. energy: 1.804 local terms energy: -321.602882 where: bonds (distance) C4'-P energy: -60.487 bonds (distance) P-C4' energy: -60.012 flat angles C4'-P-C4' energy: -63.965 flat angles P-C4'-P energy: -46.125 tors. eta vs tors. theta energy: -91.014 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1040.343361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.343361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.222869 (E_RNA) where: Base-Base interactions energy: -706.200 where: short stacking energy: -299.217 Base-Backbone interact. energy: 0.945 local terms energy: -337.968264 where: bonds (distance) C4'-P energy: -66.630 bonds (distance) P-C4' energy: -68.809 flat angles C4'-P-C4' energy: -72.474 flat angles P-C4'-P energy: -44.279 tors. eta vs tors. theta energy: -85.776 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -924.515409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.515409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.415883 (E_RNA) where: Base-Base interactions energy: -605.114 where: short stacking energy: -268.708 Base-Backbone interact. energy: -0.947 local terms energy: -319.354627 where: bonds (distance) C4'-P energy: -62.826 bonds (distance) P-C4' energy: -64.778 flat angles C4'-P-C4' energy: -68.884 flat angles P-C4'-P energy: -46.301 tors. eta vs tors. theta energy: -76.565 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -808.652107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.652107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.394066 (E_RNA) where: Base-Base interactions energy: -537.254 where: short stacking energy: -243.645 Base-Backbone interact. energy: -0.129 local terms energy: -275.010461 where: bonds (distance) C4'-P energy: -58.945 bonds (distance) P-C4' energy: -60.614 flat angles C4'-P-C4' energy: -60.268 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -55.404 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -817.290769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.290769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.049391 (E_RNA) where: Base-Base interactions energy: -553.548 where: short stacking energy: -229.789 Base-Backbone interact. energy: -0.542 local terms energy: -263.959886 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -68.336 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -61.475 Dist. restrs. and SS energy: 0.759 (S_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: 257 Temperature: 1.300000 Total energy: -778.454155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.454155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.767623 (E_RNA) where: Base-Base interactions energy: -503.466 where: short stacking energy: -225.469 Base-Backbone interact. energy: -1.578 local terms energy: -275.723759 where: bonds (distance) C4'-P energy: -57.309 bonds (distance) P-C4' energy: -58.102 flat angles C4'-P-C4' energy: -76.472 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -53.443 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -715.590783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.590783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.249714 (E_RNA) where: Base-Base interactions energy: -465.416 where: short stacking energy: -181.891 Base-Backbone interact. energy: 2.122 local terms energy: -253.955902 where: bonds (distance) C4'-P energy: -62.901 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -65.219 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1260.341932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.341932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.793767 (E_RNA) where: Base-Base interactions energy: -880.656 where: short stacking energy: -345.549 Base-Backbone interact. energy: -0.593 local terms energy: -385.544675 where: bonds (distance) C4'-P energy: -69.140 bonds (distance) P-C4' energy: -62.850 flat angles C4'-P-C4' energy: -80.798 flat angles P-C4'-P energy: -61.269 tors. eta vs tors. theta energy: -111.487 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1177.240292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.240292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.923272 (E_RNA) where: Base-Base interactions energy: -811.659 where: short stacking energy: -351.282 Base-Backbone interact. energy: -3.172 local terms energy: -363.091697 where: bonds (distance) C4'-P energy: -63.866 bonds (distance) P-C4' energy: -65.841 flat angles C4'-P-C4' energy: -77.546 flat angles P-C4'-P energy: -54.623 tors. eta vs tors. theta energy: -101.217 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1080.156758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.156758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.053236 (E_RNA) where: Base-Base interactions energy: -732.827 where: short stacking energy: -315.011 Base-Backbone interact. energy: -0.496 local terms energy: -347.730509 where: bonds (distance) C4'-P energy: -60.481 bonds (distance) P-C4' energy: -66.622 flat angles C4'-P-C4' energy: -79.999 flat angles P-C4'-P energy: -54.845 tors. eta vs tors. theta energy: -85.783 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1106.370545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.370545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.877407 (E_RNA) where: Base-Base interactions energy: -761.610 where: short stacking energy: -328.886 Base-Backbone interact. energy: -1.865 local terms energy: -344.402421 where: bonds (distance) C4'-P energy: -70.492 bonds (distance) P-C4' energy: -59.563 flat angles C4'-P-C4' energy: -71.570 flat angles P-C4'-P energy: -46.558 tors. eta vs tors. theta energy: -96.219 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1064.548627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.548627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.240975 (E_RNA) where: Base-Base interactions energy: -739.760 where: short stacking energy: -318.369 Base-Backbone interact. energy: 2.930 local terms energy: -329.410513 where: bonds (distance) C4'-P energy: -60.151 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -70.194 flat angles P-C4'-P energy: -46.169 tors. eta vs tors. theta energy: -100.448 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -918.928246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.928246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.934643 (E_RNA) where: Base-Base interactions energy: -612.652 where: short stacking energy: -277.384 Base-Backbone interact. energy: 4.608 local terms energy: -313.890318 where: bonds (distance) C4'-P energy: -59.642 bonds (distance) P-C4' energy: -63.090 flat angles C4'-P-C4' energy: -74.941 flat angles P-C4'-P energy: -42.143 tors. eta vs tors. theta energy: -74.075 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -880.862291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.862291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.538550 (E_RNA) where: Base-Base interactions energy: -593.207 where: short stacking energy: -258.233 Base-Backbone interact. energy: -1.367 local terms energy: -286.964456 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -60.058 flat angles C4'-P-C4' energy: -69.354 flat angles P-C4'-P energy: -42.138 tors. eta vs tors. theta energy: -62.192 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -794.360870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.360870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.087916 (E_RNA) where: Base-Base interactions energy: -534.642 where: short stacking energy: -224.020 Base-Backbone interact. energy: -0.691 local terms energy: -262.754809 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -63.883 flat angles P-C4'-P energy: -42.225 tors. eta vs tors. theta energy: -54.209 Dist. restrs. and SS energy: 3.727 (S_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: 258 Temperature: 1.300000 Total energy: -770.011954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.011954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.897840 (E_RNA) where: Base-Base interactions energy: -533.915 where: short stacking energy: -215.947 Base-Backbone interact. energy: -0.794 local terms energy: -238.188998 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -61.565 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -54.188 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -741.535935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.535935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.769564 (E_RNA) where: Base-Base interactions energy: -532.337 where: short stacking energy: -207.055 Base-Backbone interact. energy: 2.656 local terms energy: -215.088860 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1265.671136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.671136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.301763 (E_RNA) where: Base-Base interactions energy: -908.538 where: short stacking energy: -368.785 Base-Backbone interact. energy: -0.510 local terms energy: -358.253068 where: bonds (distance) C4'-P energy: -67.415 bonds (distance) P-C4' energy: -63.637 flat angles C4'-P-C4' energy: -81.589 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -101.529 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1179.908211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.908211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.971290 (E_RNA) where: Base-Base interactions energy: -818.561 where: short stacking energy: -347.672 Base-Backbone interact. energy: -2.352 local terms energy: -360.058350 where: bonds (distance) C4'-P energy: -68.273 bonds (distance) P-C4' energy: -66.773 flat angles C4'-P-C4' energy: -69.163 flat angles P-C4'-P energy: -52.988 tors. eta vs tors. theta energy: -102.861 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1086.548561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.548561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.640247 (E_RNA) where: Base-Base interactions energy: -735.616 where: short stacking energy: -307.861 Base-Backbone interact. energy: 2.915 local terms energy: -354.939885 where: bonds (distance) C4'-P energy: -72.246 bonds (distance) P-C4' energy: -67.068 flat angles C4'-P-C4' energy: -74.152 flat angles P-C4'-P energy: -46.398 tors. eta vs tors. theta energy: -95.076 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1085.321639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.321639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.824045 (E_RNA) where: Base-Base interactions energy: -765.261 where: short stacking energy: -309.288 Base-Backbone interact. energy: -0.189 local terms energy: -326.374338 where: bonds (distance) C4'-P energy: -66.830 bonds (distance) P-C4' energy: -65.596 flat angles C4'-P-C4' energy: -68.962 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -86.741 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1058.220879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.220879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.633297 (E_RNA) where: Base-Base interactions energy: -713.180 where: short stacking energy: -300.927 Base-Backbone interact. energy: -1.821 local terms energy: -346.632352 where: bonds (distance) C4'-P energy: -58.067 bonds (distance) P-C4' energy: -71.067 flat angles C4'-P-C4' energy: -72.985 flat angles P-C4'-P energy: -46.375 tors. eta vs tors. theta energy: -98.139 Dist. restrs. and SS energy: 3.412 (S_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: 259 Temperature: 1.150000 Total energy: -920.081129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.081129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.536631 (E_RNA) where: Base-Base interactions energy: -602.341 where: short stacking energy: -252.787 Base-Backbone interact. energy: -0.841 local terms energy: -317.354096 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -70.133 flat angles C4'-P-C4' energy: -70.791 flat angles P-C4'-P energy: -47.453 tors. eta vs tors. theta energy: -79.844 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -862.261043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.261043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.874107 (E_RNA) where: Base-Base interactions energy: -574.432 where: short stacking energy: -258.761 Base-Backbone interact. energy: -1.253 local terms energy: -288.188303 where: bonds (distance) C4'-P energy: -51.914 bonds (distance) P-C4' energy: -56.296 flat angles C4'-P-C4' energy: -60.617 flat angles P-C4'-P energy: -53.704 tors. eta vs tors. theta energy: -65.657 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -767.008901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.008901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.562564 (E_RNA) where: Base-Base interactions energy: -498.005 where: short stacking energy: -219.781 Base-Backbone interact. energy: 2.065 local terms energy: -275.622872 where: bonds (distance) C4'-P energy: -53.228 bonds (distance) P-C4' energy: -63.549 flat angles C4'-P-C4' energy: -69.207 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -54.902 Dist. restrs. and SS energy: 4.554 (S_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: 259 Temperature: 1.300000 Total energy: -770.097630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.097630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.721610 (E_RNA) where: Base-Base interactions energy: -512.225 where: short stacking energy: -224.078 Base-Backbone interact. energy: 1.765 local terms energy: -263.261306 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -54.520 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -43.160 tors. eta vs tors. theta energy: -59.372 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -713.698857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.698857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.924256 (E_RNA) where: Base-Base interactions energy: -493.150 where: short stacking energy: -188.599 Base-Backbone interact. energy: 4.203 local terms energy: -228.977316 where: bonds (distance) C4'-P energy: -55.450 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -62.801 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -30.341 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1251.535678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.535678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.480504 (E_RNA) where: Base-Base interactions energy: -872.669 where: short stacking energy: -355.892 Base-Backbone interact. energy: 1.072 local terms energy: -380.882663 where: bonds (distance) C4'-P energy: -76.197 bonds (distance) P-C4' energy: -72.442 flat angles C4'-P-C4' energy: -80.643 flat angles P-C4'-P energy: -51.853 tors. eta vs tors. theta energy: -99.747 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1171.512227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.512227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.883224 (E_RNA) where: Base-Base interactions energy: -801.828 where: short stacking energy: -329.737 Base-Backbone interact. energy: -2.563 local terms energy: -367.493059 where: bonds (distance) C4'-P energy: -64.889 bonds (distance) P-C4' energy: -73.738 flat angles C4'-P-C4' energy: -74.445 flat angles P-C4'-P energy: -61.199 tors. eta vs tors. theta energy: -93.222 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1122.719804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.719804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.327073 (E_RNA) where: Base-Base interactions energy: -761.384 where: short stacking energy: -311.117 Base-Backbone interact. energy: 1.202 local terms energy: -365.144890 where: bonds (distance) C4'-P energy: -69.491 bonds (distance) P-C4' energy: -74.884 flat angles C4'-P-C4' energy: -76.706 flat angles P-C4'-P energy: -48.708 tors. eta vs tors. theta energy: -95.356 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1073.963185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.963185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.724155 (E_RNA) where: Base-Base interactions energy: -727.469 where: short stacking energy: -309.152 Base-Backbone interact. energy: -1.449 local terms energy: -346.806466 where: bonds (distance) C4'-P energy: -66.597 bonds (distance) P-C4' energy: -67.083 flat angles C4'-P-C4' energy: -79.565 flat angles P-C4'-P energy: -49.436 tors. eta vs tors. theta energy: -84.125 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1057.072820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.072820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.311831 (E_RNA) where: Base-Base interactions energy: -729.374 where: short stacking energy: -296.250 Base-Backbone interact. energy: 3.361 local terms energy: -332.298801 where: bonds (distance) C4'-P energy: -59.845 bonds (distance) P-C4' energy: -63.120 flat angles C4'-P-C4' energy: -76.649 flat angles P-C4'-P energy: -49.871 tors. eta vs tors. theta energy: -82.814 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -922.803787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.803787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.844162 (E_RNA) where: Base-Base interactions energy: -612.901 where: short stacking energy: -265.648 Base-Backbone interact. energy: -0.520 local terms energy: -310.423604 where: bonds (distance) C4'-P energy: -63.637 bonds (distance) P-C4' energy: -65.259 flat angles C4'-P-C4' energy: -62.091 flat angles P-C4'-P energy: -51.355 tors. eta vs tors. theta energy: -68.081 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -854.317877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.317877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.863593 (E_RNA) where: Base-Base interactions energy: -563.043 where: short stacking energy: -245.205 Base-Backbone interact. energy: -1.787 local terms energy: -293.033831 where: bonds (distance) C4'-P energy: -62.340 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -73.214 flat angles P-C4'-P energy: -38.606 tors. eta vs tors. theta energy: -64.609 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -815.255299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.255299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.652085 (E_RNA) where: Base-Base interactions energy: -552.657 where: short stacking energy: -229.038 Base-Backbone interact. energy: 2.631 local terms energy: -266.625711 where: bonds (distance) C4'-P energy: -54.693 bonds (distance) P-C4' energy: -63.059 flat angles C4'-P-C4' energy: -52.715 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -65.160 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -808.380611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.380611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.953091 (E_RNA) where: Base-Base interactions energy: -534.752 where: short stacking energy: -212.197 Base-Backbone interact. energy: -0.572 local terms energy: -274.629995 where: bonds (distance) C4'-P energy: -55.081 bonds (distance) P-C4' energy: -57.713 flat angles C4'-P-C4' energy: -65.936 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -56.158 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -702.020668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.020668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.189034 (E_RNA) where: Base-Base interactions energy: -482.142 where: short stacking energy: -182.574 Base-Backbone interact. energy: 0.367 local terms energy: -223.414381 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1246.557488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.557488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.210258 (E_RNA) where: Base-Base interactions energy: -862.617 where: short stacking energy: -356.889 Base-Backbone interact. energy: 2.218 local terms energy: -387.811051 where: bonds (distance) C4'-P energy: -70.018 bonds (distance) P-C4' energy: -72.121 flat angles C4'-P-C4' energy: -76.109 flat angles P-C4'-P energy: -58.017 tors. eta vs tors. theta energy: -111.547 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1143.307545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.307545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.832187 (E_RNA) where: Base-Base interactions energy: -777.180 where: short stacking energy: -315.770 Base-Backbone interact. energy: -2.820 local terms energy: -363.832104 where: bonds (distance) C4'-P energy: -71.996 bonds (distance) P-C4' energy: -70.549 flat angles C4'-P-C4' energy: -75.683 flat angles P-C4'-P energy: -57.733 tors. eta vs tors. theta energy: -87.871 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1118.750630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.750630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.890036 (E_RNA) where: Base-Base interactions energy: -762.774 where: short stacking energy: -308.915 Base-Backbone interact. energy: -1.526 local terms energy: -356.589930 where: bonds (distance) C4'-P energy: -59.117 bonds (distance) P-C4' energy: -66.670 flat angles C4'-P-C4' energy: -79.182 flat angles P-C4'-P energy: -52.033 tors. eta vs tors. theta energy: -99.588 Dist. restrs. and SS energy: 2.139 (S_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: 261 Temperature: 1.050000 Total energy: -1092.257354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.257354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.288352 (E_RNA) where: Base-Base interactions energy: -778.141 where: short stacking energy: -311.714 Base-Backbone interact. energy: -1.326 local terms energy: -313.821901 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -64.519 flat angles C4'-P-C4' energy: -62.526 flat angles P-C4'-P energy: -43.605 tors. eta vs tors. theta energy: -92.717 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1052.368452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.368452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.376423 (E_RNA) where: Base-Base interactions energy: -746.671 where: short stacking energy: -325.580 Base-Backbone interact. energy: -1.035 local terms energy: -306.670792 where: bonds (distance) C4'-P energy: -58.701 bonds (distance) P-C4' energy: -56.790 flat angles C4'-P-C4' energy: -69.331 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -82.736 Dist. restrs. and SS energy: 2.008 (S_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: 261 Temperature: 1.150000 Total energy: -980.524687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.524687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.870069 (E_RNA) where: Base-Base interactions energy: -674.768 where: short stacking energy: -277.859 Base-Backbone interact. energy: 0.658 local terms energy: -307.760181 where: bonds (distance) C4'-P energy: -61.954 bonds (distance) P-C4' energy: -69.768 flat angles C4'-P-C4' energy: -59.300 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -75.508 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -880.971091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.971091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.430287 (E_RNA) where: Base-Base interactions energy: -604.237 where: short stacking energy: -256.858 Base-Backbone interact. energy: 0.156 local terms energy: -286.349688 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -60.199 flat angles C4'-P-C4' energy: -57.096 flat angles P-C4'-P energy: -46.408 tors. eta vs tors. theta energy: -73.806 Dist. restrs. and SS energy: 9.459 (S_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: 261 Temperature: 1.250000 Total energy: -858.375956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.375956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.281876 (E_RNA) where: Base-Base interactions energy: -584.931 where: short stacking energy: -259.045 Base-Backbone interact. energy: 1.084 local terms energy: -281.435016 where: bonds (distance) C4'-P energy: -60.632 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -78.279 Dist. restrs. and SS energy: 6.906 (S_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: 261 Temperature: 1.300000 Total energy: -765.318822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.318822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.097995 (E_RNA) where: Base-Base interactions energy: -503.051 where: short stacking energy: -187.129 Base-Backbone interact. energy: -0.430 local terms energy: -264.617079 where: bonds (distance) C4'-P energy: -63.246 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -61.780 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -706.499190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.499190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.448974 (E_RNA) where: Base-Base interactions energy: -478.088 where: short stacking energy: -187.576 Base-Backbone interact. energy: 3.951 local terms energy: -239.312465 where: bonds (distance) C4'-P energy: -53.798 bonds (distance) P-C4' energy: -63.182 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 6.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1268.834451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.834451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.099311 (E_RNA) where: Base-Base interactions energy: -898.425 where: short stacking energy: -345.898 Base-Backbone interact. energy: -1.925 local terms energy: -369.749142 where: bonds (distance) C4'-P energy: -69.656 bonds (distance) P-C4' energy: -68.788 flat angles C4'-P-C4' energy: -75.639 flat angles P-C4'-P energy: -52.432 tors. eta vs tors. theta energy: -103.234 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. 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: -1178.067701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.067701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.748077 (E_RNA) where: Base-Base interactions energy: -816.205 where: short stacking energy: -340.288 Base-Backbone interact. energy: -2.291 local terms energy: -360.251513 where: bonds (distance) C4'-P energy: -63.344 bonds (distance) P-C4' energy: -66.135 flat angles C4'-P-C4' energy: -78.729 flat angles P-C4'-P energy: -52.840 tors. eta vs tors. theta energy: -99.204 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1119.612923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.612923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.901398 (E_RNA) where: Base-Base interactions energy: -775.126 where: short stacking energy: -320.795 Base-Backbone interact. energy: 1.367 local terms energy: -347.142086 where: bonds (distance) C4'-P energy: -69.353 bonds (distance) P-C4' energy: -58.823 flat angles C4'-P-C4' energy: -74.421 flat angles P-C4'-P energy: -46.074 tors. eta vs tors. theta energy: -98.471 Dist. restrs. and SS energy: 1.288 (S_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: 262 Temperature: 1.050000 Total energy: -1053.777409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.777409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.008043 (E_RNA) where: Base-Base interactions energy: -715.961 where: short stacking energy: -312.794 Base-Backbone interact. energy: 0.225 local terms energy: -339.272300 where: bonds (distance) C4'-P energy: -61.655 bonds (distance) P-C4' energy: -63.625 flat angles C4'-P-C4' energy: -70.560 flat angles P-C4'-P energy: -50.537 tors. eta vs tors. theta energy: -92.895 Dist. restrs. and SS energy: 1.231 (S_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: 262 Temperature: 1.100000 Total energy: -1019.424639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.424639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.709635 (E_RNA) where: Base-Base interactions energy: -684.142 where: short stacking energy: -295.712 Base-Backbone interact. energy: -1.003 local terms energy: -334.564683 where: bonds (distance) C4'-P energy: -66.839 bonds (distance) P-C4' energy: -65.471 flat angles C4'-P-C4' energy: -65.713 flat angles P-C4'-P energy: -46.970 tors. eta vs tors. theta energy: -89.571 Dist. restrs. and SS energy: 0.285 (S_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: 262 Temperature: 1.150000 Total energy: -947.084544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.084544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.784170 (E_RNA) where: Base-Base interactions energy: -648.706 where: short stacking energy: -278.487 Base-Backbone interact. energy: -1.927 local terms energy: -298.151083 where: bonds (distance) C4'-P energy: -65.486 bonds (distance) P-C4' energy: -66.985 flat angles C4'-P-C4' energy: -62.834 flat angles P-C4'-P energy: -43.342 tors. eta vs tors. theta energy: -59.504 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -859.694285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.694285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.145958 (E_RNA) where: Base-Base interactions energy: -578.414 where: short stacking energy: -249.780 Base-Backbone interact. energy: 0.434 local terms energy: -285.165860 where: bonds (distance) C4'-P energy: -60.028 bonds (distance) P-C4' energy: -68.199 flat angles C4'-P-C4' energy: -64.993 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -55.533 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -804.030078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.030078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.548601 (E_RNA) where: Base-Base interactions energy: -527.207 where: short stacking energy: -241.549 Base-Backbone interact. energy: 0.602 local terms energy: -277.943134 where: bonds (distance) C4'-P energy: -51.633 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -74.058 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -71.734 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -776.025182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.025182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.676975 (E_RNA) where: Base-Base interactions energy: -517.910 where: short stacking energy: -233.552 Base-Backbone interact. energy: -0.363 local terms energy: -264.404681 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -62.393 flat angles C4'-P-C4' energy: -65.411 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -59.453 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -675.526314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.526314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.396139 (E_RNA) where: Base-Base interactions energy: -450.795 where: short stacking energy: -185.285 Base-Backbone interact. energy: -0.133 local terms energy: -228.468018 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -44.783 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1261.077269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.077269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.742566 (E_RNA) where: Base-Base interactions energy: -882.443 where: short stacking energy: -357.779 Base-Backbone interact. energy: -1.972 local terms energy: -377.327756 where: bonds (distance) C4'-P energy: -66.769 bonds (distance) P-C4' energy: -70.056 flat angles C4'-P-C4' energy: -80.551 flat angles P-C4'-P energy: -56.382 tors. eta vs tors. theta energy: -103.570 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1175.925150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.925150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.780093 (E_RNA) where: Base-Base interactions energy: -818.428 where: short stacking energy: -339.149 Base-Backbone interact. energy: -2.287 local terms energy: -356.064903 where: bonds (distance) C4'-P energy: -68.196 bonds (distance) P-C4' energy: -64.068 flat angles C4'-P-C4' energy: -76.280 flat angles P-C4'-P energy: -53.209 tors. eta vs tors. theta energy: -94.312 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1129.997584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.997584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.221114 (E_RNA) where: Base-Base interactions energy: -783.652 where: short stacking energy: -340.579 Base-Backbone interact. energy: -1.403 local terms energy: -346.166702 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -74.675 flat angles C4'-P-C4' energy: -76.519 flat angles P-C4'-P energy: -43.798 tors. eta vs tors. theta energy: -99.973 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1061.363265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.363265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.233896 (E_RNA) where: Base-Base interactions energy: -744.019 where: short stacking energy: -327.566 Base-Backbone interact. energy: 0.723 local terms energy: -319.938000 where: bonds (distance) C4'-P energy: -63.927 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -66.722 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -92.404 Dist. restrs. and SS energy: 1.871 (S_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: 263 Temperature: 1.100000 Total energy: -1034.318986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.318986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.996323 (E_RNA) where: Base-Base interactions energy: -717.261 where: short stacking energy: -308.824 Base-Backbone interact. energy: -1.420 local terms energy: -316.315651 where: bonds (distance) C4'-P energy: -51.684 bonds (distance) P-C4' energy: -56.488 flat angles C4'-P-C4' energy: -68.946 flat angles P-C4'-P energy: -47.339 tors. eta vs tors. theta energy: -91.858 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -959.940300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.940300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.930906 (E_RNA) where: Base-Base interactions energy: -652.694 where: short stacking energy: -279.939 Base-Backbone interact. energy: -1.362 local terms energy: -306.874891 where: bonds (distance) C4'-P energy: -60.824 bonds (distance) P-C4' energy: -67.945 flat angles C4'-P-C4' energy: -60.470 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -76.909 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -850.387887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.387887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.690302 (E_RNA) where: Base-Base interactions energy: -562.994 where: short stacking energy: -226.033 Base-Backbone interact. energy: -1.177 local terms energy: -292.519395 where: bonds (distance) C4'-P energy: -59.258 bonds (distance) P-C4' energy: -61.540 flat angles C4'-P-C4' energy: -63.538 flat angles P-C4'-P energy: -46.591 tors. eta vs tors. theta energy: -61.592 Dist. restrs. and SS energy: 6.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -826.654069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.654069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.639436 (E_RNA) where: Base-Base interactions energy: -546.638 where: short stacking energy: -238.655 Base-Backbone interact. energy: 0.430 local terms energy: -286.431506 where: bonds (distance) C4'-P energy: -56.355 bonds (distance) P-C4' energy: -59.574 flat angles C4'-P-C4' energy: -66.481 flat angles P-C4'-P energy: -42.295 tors. eta vs tors. theta energy: -61.727 Dist. restrs. and SS energy: 5.985 (S_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: 263 Temperature: 1.300000 Total energy: -725.418429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.418429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.154590 (E_RNA) where: Base-Base interactions energy: -475.710 where: short stacking energy: -217.729 Base-Backbone interact. energy: -2.175 local terms energy: -258.269965 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -59.742 flat angles C4'-P-C4' energy: -56.156 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -54.555 Dist. restrs. and SS energy: 10.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -689.120929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.120929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.481059 (E_RNA) where: Base-Base interactions energy: -462.132 where: short stacking energy: -196.847 Base-Backbone interact. energy: 0.292 local terms energy: -234.641222 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -70.022 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: 7.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1257.614873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.614873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.700633 (E_RNA) where: Base-Base interactions energy: -886.953 where: short stacking energy: -369.335 Base-Backbone interact. energy: -0.376 local terms energy: -371.372082 where: bonds (distance) C4'-P energy: -59.492 bonds (distance) P-C4' energy: -73.071 flat angles C4'-P-C4' energy: -82.966 flat angles P-C4'-P energy: -58.507 tors. eta vs tors. theta energy: -97.336 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1185.629015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.629015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.543387 (E_RNA) where: Base-Base interactions energy: -822.728 where: short stacking energy: -341.499 Base-Backbone interact. energy: -2.226 local terms energy: -361.589493 where: bonds (distance) C4'-P energy: -69.261 bonds (distance) P-C4' energy: -68.325 flat angles C4'-P-C4' energy: -76.883 flat angles P-C4'-P energy: -52.174 tors. eta vs tors. theta energy: -94.947 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1142.012816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.012816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.444497 (E_RNA) where: Base-Base interactions energy: -797.225 where: short stacking energy: -330.190 Base-Backbone interact. energy: -1.059 local terms energy: -345.161256 where: bonds (distance) C4'-P energy: -59.504 bonds (distance) P-C4' energy: -61.806 flat angles C4'-P-C4' energy: -73.364 flat angles P-C4'-P energy: -47.451 tors. eta vs tors. theta energy: -103.035 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1045.575748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.575748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.964124 (E_RNA) where: Base-Base interactions energy: -704.406 where: short stacking energy: -303.633 Base-Backbone interact. energy: -1.422 local terms energy: -346.136380 where: bonds (distance) C4'-P energy: -69.839 bonds (distance) P-C4' energy: -63.094 flat angles C4'-P-C4' energy: -68.965 flat angles P-C4'-P energy: -54.600 tors. eta vs tors. theta energy: -89.637 Dist. restrs. and SS energy: 6.388 (S_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: 264 Temperature: 1.100000 Total energy: -1015.319381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.319381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.934840 (E_RNA) where: Base-Base interactions energy: -684.955 where: short stacking energy: -298.396 Base-Backbone interact. energy: -1.513 local terms energy: -330.467149 where: bonds (distance) C4'-P energy: -53.810 bonds (distance) P-C4' energy: -71.488 flat angles C4'-P-C4' energy: -68.257 flat angles P-C4'-P energy: -49.606 tors. eta vs tors. theta energy: -87.306 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -918.000857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.000857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.447274 (E_RNA) where: Base-Base interactions energy: -603.604 where: short stacking energy: -260.036 Base-Backbone interact. energy: -0.861 local terms energy: -314.982018 where: bonds (distance) C4'-P energy: -65.293 bonds (distance) P-C4' energy: -66.694 flat angles C4'-P-C4' energy: -63.881 flat angles P-C4'-P energy: -45.917 tors. eta vs tors. theta energy: -73.198 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. 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: -845.853978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.853978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.110853 (E_RNA) where: Base-Base interactions energy: -572.054 where: short stacking energy: -248.722 Base-Backbone interact. energy: -1.149 local terms energy: -274.908147 where: bonds (distance) C4'-P energy: -57.702 bonds (distance) P-C4' energy: -56.699 flat angles C4'-P-C4' energy: -52.994 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -70.040 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -828.101072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.101072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.538258 (E_RNA) where: Base-Base interactions energy: -554.734 where: short stacking energy: -229.222 Base-Backbone interact. energy: -1.076 local terms energy: -274.728016 where: bonds (distance) C4'-P energy: -50.605 bonds (distance) P-C4' energy: -63.292 flat angles C4'-P-C4' energy: -58.959 flat angles P-C4'-P energy: -46.230 tors. eta vs tors. theta energy: -55.642 Dist. restrs. and SS energy: 2.437 (S_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: 264 Temperature: 1.300000 Total energy: -729.340587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.340587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.562664 (E_RNA) where: Base-Base interactions energy: -480.538 where: short stacking energy: -197.517 Base-Backbone interact. energy: -0.966 local terms energy: -254.058997 where: bonds (distance) C4'-P energy: -60.350 bonds (distance) P-C4' energy: -58.100 flat angles C4'-P-C4' energy: -59.746 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 6.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -734.121414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.121414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.387017 (E_RNA) where: Base-Base interactions energy: -498.215 where: short stacking energy: -203.525 Base-Backbone interact. energy: 0.226 local terms energy: -239.398438 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -59.919 flat angles C4'-P-C4' energy: -55.257 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -61.550 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1228.885688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.885688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.121294 (E_RNA) where: Base-Base interactions energy: -857.105 where: short stacking energy: -344.641 Base-Backbone interact. energy: -1.728 local terms energy: -371.288415 where: bonds (distance) C4'-P energy: -65.424 bonds (distance) P-C4' energy: -65.228 flat angles C4'-P-C4' energy: -76.341 flat angles P-C4'-P energy: -62.900 tors. eta vs tors. theta energy: -101.396 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1189.020780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.020780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.519201 (E_RNA) where: Base-Base interactions energy: -831.859 where: short stacking energy: -345.443 Base-Backbone interact. energy: -3.642 local terms energy: -354.018011 where: bonds (distance) C4'-P energy: -63.920 bonds (distance) P-C4' energy: -64.015 flat angles C4'-P-C4' energy: -65.191 flat angles P-C4'-P energy: -52.705 tors. eta vs tors. theta energy: -108.187 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1129.328809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.328809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.208927 (E_RNA) where: Base-Base interactions energy: -780.190 where: short stacking energy: -348.682 Base-Backbone interact. energy: -0.959 local terms energy: -354.059437 where: bonds (distance) C4'-P energy: -60.653 bonds (distance) P-C4' energy: -66.254 flat angles C4'-P-C4' energy: -74.113 flat angles P-C4'-P energy: -48.618 tors. eta vs tors. theta energy: -104.421 Dist. restrs. and SS energy: 5.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1062.456467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.456467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.325551 (E_RNA) where: Base-Base interactions energy: -722.619 where: short stacking energy: -311.754 Base-Backbone interact. energy: 0.461 local terms energy: -344.168175 where: bonds (distance) C4'-P energy: -60.556 bonds (distance) P-C4' energy: -64.969 flat angles C4'-P-C4' energy: -77.071 flat angles P-C4'-P energy: -46.274 tors. eta vs tors. theta energy: -95.299 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1022.816521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.816521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.126851 (E_RNA) where: Base-Base interactions energy: -670.482 where: short stacking energy: -275.889 Base-Backbone interact. energy: -1.603 local terms energy: -351.042444 where: bonds (distance) C4'-P energy: -70.883 bonds (distance) P-C4' energy: -78.229 flat angles C4'-P-C4' energy: -69.761 flat angles P-C4'-P energy: -47.931 tors. eta vs tors. theta energy: -84.239 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -910.220939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.220939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.121959 (E_RNA) where: Base-Base interactions energy: -605.707 where: short stacking energy: -276.355 Base-Backbone interact. energy: 0.207 local terms energy: -306.622380 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -64.184 flat angles C4'-P-C4' energy: -78.074 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -71.975 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -895.330561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.330561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.713990 (E_RNA) where: Base-Base interactions energy: -602.428 where: short stacking energy: -250.799 Base-Backbone interact. energy: -1.031 local terms energy: -294.254669 where: bonds (distance) C4'-P energy: -53.895 bonds (distance) P-C4' energy: -59.671 flat angles C4'-P-C4' energy: -72.787 flat angles P-C4'-P energy: -45.885 tors. eta vs tors. theta energy: -62.017 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -853.852980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.852980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.780669 (E_RNA) where: Base-Base interactions energy: -576.361 where: short stacking energy: -247.098 Base-Backbone interact. energy: -1.578 local terms energy: -276.841178 where: bonds (distance) C4'-P energy: -63.962 bonds (distance) P-C4' energy: -54.560 flat angles C4'-P-C4' energy: -58.067 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -62.519 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -738.510015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.510015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.824992 (E_RNA) where: Base-Base interactions energy: -499.398 where: short stacking energy: -195.941 Base-Backbone interact. energy: 0.759 local terms energy: -247.186156 where: bonds (distance) C4'-P energy: -57.532 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -59.674 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 7.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -712.278247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.278247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.584773 (E_RNA) where: Base-Base interactions energy: -478.050 where: short stacking energy: -197.438 Base-Backbone interact. energy: -1.422 local terms energy: -237.112639 where: bonds (distance) C4'-P energy: -51.335 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -60.608 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1237.791911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.791911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.969969 (E_RNA) where: Base-Base interactions energy: -856.645 where: short stacking energy: -339.694 Base-Backbone interact. energy: 0.318 local terms energy: -382.643021 where: bonds (distance) C4'-P energy: -79.213 bonds (distance) P-C4' energy: -61.519 flat angles C4'-P-C4' energy: -81.543 flat angles P-C4'-P energy: -58.486 tors. eta vs tors. theta energy: -101.881 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1184.337203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.337203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.756034 (E_RNA) where: Base-Base interactions energy: -836.104 where: short stacking energy: -342.716 Base-Backbone interact. energy: -2.009 local terms energy: -346.643712 where: bonds (distance) C4'-P energy: -75.932 bonds (distance) P-C4' energy: -55.603 flat angles C4'-P-C4' energy: -74.089 flat angles P-C4'-P energy: -44.090 tors. eta vs tors. theta energy: -96.929 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1107.263639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.263639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.177540 (E_RNA) where: Base-Base interactions energy: -752.821 where: short stacking energy: -297.705 Base-Backbone interact. energy: -0.663 local terms energy: -356.693411 where: bonds (distance) C4'-P energy: -74.419 bonds (distance) P-C4' energy: -71.521 flat angles C4'-P-C4' energy: -73.553 flat angles P-C4'-P energy: -47.888 tors. eta vs tors. theta energy: -89.312 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1104.570273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.570273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.399208 (E_RNA) where: Base-Base interactions energy: -758.059 where: short stacking energy: -322.436 Base-Backbone interact. energy: -1.998 local terms energy: -346.341913 where: bonds (distance) C4'-P energy: -60.799 bonds (distance) P-C4' energy: -59.909 flat angles C4'-P-C4' energy: -83.581 flat angles P-C4'-P energy: -48.163 tors. eta vs tors. theta energy: -93.891 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1039.988151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.988151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.404359 (E_RNA) where: Base-Base interactions energy: -713.224 where: short stacking energy: -306.897 Base-Backbone interact. energy: -1.305 local terms energy: -329.875988 where: bonds (distance) C4'-P energy: -64.799 bonds (distance) P-C4' energy: -61.350 flat angles C4'-P-C4' energy: -69.907 flat angles P-C4'-P energy: -45.749 tors. eta vs tors. theta energy: -88.071 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -898.843422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.843422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.231165 (E_RNA) where: Base-Base interactions energy: -606.048 where: short stacking energy: -267.459 Base-Backbone interact. energy: -0.441 local terms energy: -293.742809 where: bonds (distance) C4'-P energy: -54.605 bonds (distance) P-C4' energy: -62.133 flat angles C4'-P-C4' energy: -59.842 flat angles P-C4'-P energy: -42.824 tors. eta vs tors. theta energy: -74.339 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -909.688674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.688674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.325308 (E_RNA) where: Base-Base interactions energy: -617.304 where: short stacking energy: -239.956 Base-Backbone interact. energy: -1.469 local terms energy: -292.551684 where: bonds (distance) C4'-P energy: -55.450 bonds (distance) P-C4' energy: -62.548 flat angles C4'-P-C4' energy: -67.283 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -66.518 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -827.126429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.126429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.841396 (E_RNA) where: Base-Base interactions energy: -561.649 where: short stacking energy: -226.654 Base-Backbone interact. energy: -2.194 local terms energy: -268.998399 where: bonds (distance) C4'-P energy: -58.035 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -63.807 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -60.006 Dist. restrs. and SS energy: 5.715 (S_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: 266 Temperature: 1.300000 Total energy: -754.531454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.531454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.472040 (E_RNA) where: Base-Base interactions energy: -512.271 where: short stacking energy: -221.748 Base-Backbone interact. energy: -2.743 local terms energy: -243.457655 where: bonds (distance) C4'-P energy: -50.436 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -63.280 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -56.540 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -739.218255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.218255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.108337 (E_RNA) where: Base-Base interactions energy: -489.257 where: short stacking energy: -200.912 Base-Backbone interact. energy: -2.227 local terms energy: -250.624315 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -60.689 flat angles P-C4'-P energy: -49.996 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1248.080412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.080412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.591881 (E_RNA) where: Base-Base interactions energy: -865.887 where: short stacking energy: -350.709 Base-Backbone interact. energy: 4.108 local terms energy: -387.812891 where: bonds (distance) C4'-P energy: -66.443 bonds (distance) P-C4' energy: -79.474 flat angles C4'-P-C4' energy: -75.315 flat angles P-C4'-P energy: -56.491 tors. eta vs tors. theta energy: -110.090 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1184.339891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.339891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.676518 (E_RNA) where: Base-Base interactions energy: -816.663 where: short stacking energy: -333.956 Base-Backbone interact. energy: -2.431 local terms energy: -365.582310 where: bonds (distance) C4'-P energy: -69.993 bonds (distance) P-C4' energy: -67.960 flat angles C4'-P-C4' energy: -79.981 flat angles P-C4'-P energy: -51.275 tors. eta vs tors. theta energy: -96.373 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1085.880996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.880996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.255805 (E_RNA) where: Base-Base interactions energy: -736.506 where: short stacking energy: -308.594 Base-Backbone interact. energy: -1.185 local terms energy: -349.565190 where: bonds (distance) C4'-P energy: -69.734 bonds (distance) P-C4' energy: -70.718 flat angles C4'-P-C4' energy: -70.168 flat angles P-C4'-P energy: -47.259 tors. eta vs tors. theta energy: -91.686 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1054.332365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.332365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.133414 (E_RNA) where: Base-Base interactions energy: -724.075 where: short stacking energy: -300.853 Base-Backbone interact. energy: -0.849 local terms energy: -336.209536 where: bonds (distance) C4'-P energy: -66.914 bonds (distance) P-C4' energy: -64.077 flat angles C4'-P-C4' energy: -67.110 flat angles P-C4'-P energy: -50.271 tors. eta vs tors. theta energy: -87.838 Dist. restrs. and SS energy: 6.801 (S_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: 267 Temperature: 1.100000 Total energy: -1038.824253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.824253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.978087 (E_RNA) where: Base-Base interactions energy: -696.812 where: short stacking energy: -293.087 Base-Backbone interact. energy: -1.014 local terms energy: -345.151603 where: bonds (distance) C4'-P energy: -61.605 bonds (distance) P-C4' energy: -65.975 flat angles C4'-P-C4' energy: -81.431 flat angles P-C4'-P energy: -50.450 tors. eta vs tors. theta energy: -85.691 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -916.472129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.472129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.666410 (E_RNA) where: Base-Base interactions energy: -626.194 where: short stacking energy: -272.762 Base-Backbone interact. energy: -0.977 local terms energy: -296.496142 where: bonds (distance) C4'-P energy: -60.682 bonds (distance) P-C4' energy: -57.600 flat angles C4'-P-C4' energy: -64.546 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -77.514 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -899.301231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.301231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.984953 (E_RNA) where: Base-Base interactions energy: -610.415 where: short stacking energy: -266.841 Base-Backbone interact. energy: -1.537 local terms energy: -288.032760 where: bonds (distance) C4'-P energy: -58.193 bonds (distance) P-C4' energy: -49.586 flat angles C4'-P-C4' energy: -59.402 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -84.006 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -813.017855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.017855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.059079 (E_RNA) where: Base-Base interactions energy: -556.708 where: short stacking energy: -211.813 Base-Backbone interact. energy: 1.450 local terms energy: -259.800936 where: bonds (distance) C4'-P energy: -56.521 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -61.381 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -54.826 Dist. restrs. and SS energy: 2.041 (S_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: 267 Temperature: 1.300000 Total energy: -715.852925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.852925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.186727 (E_RNA) where: Base-Base interactions energy: -467.699 where: short stacking energy: -199.906 Base-Backbone interact. energy: -1.178 local terms energy: -252.309571 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -52.749 flat angles C4'-P-C4' energy: -66.732 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -713.601513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.601513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.474074 (E_RNA) where: Base-Base interactions energy: -480.678 where: short stacking energy: -196.612 Base-Backbone interact. energy: 1.570 local terms energy: -236.366627 where: bonds (distance) C4'-P energy: -56.176 bonds (distance) P-C4' energy: -61.963 flat angles C4'-P-C4' energy: -46.961 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1268.116310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.116310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.833696 (E_RNA) where: Base-Base interactions energy: -893.835 where: short stacking energy: -382.361 Base-Backbone interact. energy: -1.779 local terms energy: -373.219548 where: bonds (distance) C4'-P energy: -63.844 bonds (distance) P-C4' energy: -65.870 flat angles C4'-P-C4' energy: -79.288 flat angles P-C4'-P energy: -55.276 tors. eta vs tors. theta energy: -108.941 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1179.273236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.273236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.674061 (E_RNA) where: Base-Base interactions energy: -818.959 where: short stacking energy: -326.406 Base-Backbone interact. energy: -1.219 local terms energy: -360.496260 where: bonds (distance) C4'-P energy: -61.840 bonds (distance) P-C4' energy: -66.637 flat angles C4'-P-C4' energy: -78.822 flat angles P-C4'-P energy: -57.158 tors. eta vs tors. theta energy: -96.039 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1102.328259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.328259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.033807 (E_RNA) where: Base-Base interactions energy: -759.055 where: short stacking energy: -322.672 Base-Backbone interact. energy: -0.650 local terms energy: -347.328652 where: bonds (distance) C4'-P energy: -67.442 bonds (distance) P-C4' energy: -61.039 flat angles C4'-P-C4' energy: -68.720 flat angles P-C4'-P energy: -50.575 tors. eta vs tors. theta energy: -99.552 Dist. restrs. and SS energy: 4.706 (S_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: 268 Temperature: 1.050000 Total energy: -1098.634133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.634133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.562069 (E_RNA) where: Base-Base interactions energy: -753.372 where: short stacking energy: -299.322 Base-Backbone interact. energy: 4.999 local terms energy: -351.189306 where: bonds (distance) C4'-P energy: -66.334 bonds (distance) P-C4' energy: -62.879 flat angles C4'-P-C4' energy: -74.151 flat angles P-C4'-P energy: -50.826 tors. eta vs tors. theta energy: -97.000 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1034.509524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.509524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.184157 (E_RNA) where: Base-Base interactions energy: -719.141 where: short stacking energy: -313.682 Base-Backbone interact. energy: -0.021 local terms energy: -323.022282 where: bonds (distance) C4'-P energy: -52.627 bonds (distance) P-C4' energy: -57.110 flat angles C4'-P-C4' energy: -71.025 flat angles P-C4'-P energy: -53.160 tors. eta vs tors. theta energy: -89.100 Dist. restrs. and SS energy: 7.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -933.442762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.442762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.625199 (E_RNA) where: Base-Base interactions energy: -631.158 where: short stacking energy: -248.952 Base-Backbone interact. energy: -0.018 local terms energy: -303.448518 where: bonds (distance) C4'-P energy: -65.079 bonds (distance) P-C4' energy: -72.723 flat angles C4'-P-C4' energy: -56.599 flat angles P-C4'-P energy: -41.328 tors. eta vs tors. theta energy: -67.721 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -870.656321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.656321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.836880 (E_RNA) where: Base-Base interactions energy: -575.532 where: short stacking energy: -228.499 Base-Backbone interact. energy: -3.063 local terms energy: -294.241347 where: bonds (distance) C4'-P energy: -57.577 bonds (distance) P-C4' energy: -58.338 flat angles C4'-P-C4' energy: -62.435 flat angles P-C4'-P energy: -46.007 tors. eta vs tors. theta energy: -69.883 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -786.779243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.779243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.144084 (E_RNA) where: Base-Base interactions energy: -538.624 where: short stacking energy: -220.652 Base-Backbone interact. energy: -2.970 local terms energy: -251.550063 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -56.361 flat angles C4'-P-C4' energy: -55.539 flat angles P-C4'-P energy: -45.363 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -720.156903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.156903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.138262 (E_RNA) where: Base-Base interactions energy: -491.434 where: short stacking energy: -203.171 Base-Backbone interact. energy: 1.039 local terms energy: -233.743308 where: bonds (distance) C4'-P energy: -54.108 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 3.981 (S_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: 268 Temperature: 1.350000 Total energy: -682.316619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.316619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.377236 (E_RNA) where: Base-Base interactions energy: -451.814 where: short stacking energy: -207.647 Base-Backbone interact. energy: -0.268 local terms energy: -237.294837 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -52.714 flat angles P-C4'-P energy: -41.780 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1259.699313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.699313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.445915 (E_RNA) where: Base-Base interactions energy: -880.335 where: short stacking energy: -363.464 Base-Backbone interact. energy: -0.395 local terms energy: -379.715585 where: bonds (distance) C4'-P energy: -64.292 bonds (distance) P-C4' energy: -71.757 flat angles C4'-P-C4' energy: -83.129 flat angles P-C4'-P energy: -49.714 tors. eta vs tors. theta energy: -110.824 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1181.480343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.480343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.418678 (E_RNA) where: Base-Base interactions energy: -826.496 where: short stacking energy: -339.119 Base-Backbone interact. energy: -0.427 local terms energy: -355.495511 where: bonds (distance) C4'-P energy: -68.837 bonds (distance) P-C4' energy: -74.042 flat angles C4'-P-C4' energy: -76.580 flat angles P-C4'-P energy: -44.031 tors. eta vs tors. theta energy: -92.005 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. 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: -1075.788100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.788100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.101444 (E_RNA) where: Base-Base interactions energy: -732.843 where: short stacking energy: -304.219 Base-Backbone interact. energy: -3.062 local terms energy: -341.195936 where: bonds (distance) C4'-P energy: -67.345 bonds (distance) P-C4' energy: -65.343 flat angles C4'-P-C4' energy: -74.158 flat angles P-C4'-P energy: -38.803 tors. eta vs tors. theta energy: -95.547 Dist. restrs. and SS energy: 1.313 (S_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: 269 Temperature: 1.050000 Total energy: -1105.110435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.110435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.656173 (E_RNA) where: Base-Base interactions energy: -746.441 where: short stacking energy: -329.477 Base-Backbone interact. energy: 0.164 local terms energy: -359.378376 where: bonds (distance) C4'-P energy: -66.769 bonds (distance) P-C4' energy: -67.474 flat angles C4'-P-C4' energy: -73.887 flat angles P-C4'-P energy: -54.266 tors. eta vs tors. theta energy: -96.981 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1022.766729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.766729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.133746 (E_RNA) where: Base-Base interactions energy: -697.109 where: short stacking energy: -296.916 Base-Backbone interact. energy: 2.408 local terms energy: -332.433227 where: bonds (distance) C4'-P energy: -67.899 bonds (distance) P-C4' energy: -62.528 flat angles C4'-P-C4' energy: -69.250 flat angles P-C4'-P energy: -41.758 tors. eta vs tors. theta energy: -90.997 Dist. restrs. and SS energy: 4.367 (S_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: 269 Temperature: 1.150000 Total energy: -926.464542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.464542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.741003 (E_RNA) where: Base-Base interactions energy: -629.488 where: short stacking energy: -251.219 Base-Backbone interact. energy: -0.912 local terms energy: -298.341089 where: bonds (distance) C4'-P energy: -65.535 bonds (distance) P-C4' energy: -61.342 flat angles C4'-P-C4' energy: -63.000 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -70.972 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. 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: -890.025002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.025002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.172970 (E_RNA) where: Base-Base interactions energy: -585.214 where: short stacking energy: -238.460 Base-Backbone interact. energy: -0.970 local terms energy: -304.988591 where: bonds (distance) C4'-P energy: -53.873 bonds (distance) P-C4' energy: -75.340 flat angles C4'-P-C4' energy: -60.270 flat angles P-C4'-P energy: -52.553 tors. eta vs tors. theta energy: -62.954 Dist. restrs. and SS energy: 1.148 (S_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: 269 Temperature: 1.250000 Total energy: -827.242429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.242429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.968074 (E_RNA) where: Base-Base interactions energy: -554.233 where: short stacking energy: -211.340 Base-Backbone interact. energy: -0.158 local terms energy: -277.577198 where: bonds (distance) C4'-P energy: -55.537 bonds (distance) P-C4' energy: -56.061 flat angles C4'-P-C4' energy: -65.279 flat angles P-C4'-P energy: -46.346 tors. eta vs tors. theta energy: -54.355 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -744.683402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.683402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.472856 (E_RNA) where: Base-Base interactions energy: -502.781 where: short stacking energy: -216.919 Base-Backbone interact. energy: -0.086 local terms energy: -243.605848 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -50.076 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -52.754 Dist. restrs. and SS energy: 1.789 (S_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: 269 Temperature: 1.350000 Total energy: -703.617345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.617345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.100339 (E_RNA) where: Base-Base interactions energy: -458.991 where: short stacking energy: -200.740 Base-Backbone interact. energy: -1.333 local terms energy: -252.775580 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -61.270 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 9.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1243.241445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.241445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.188876 (E_RNA) where: Base-Base interactions energy: -860.057 where: short stacking energy: -348.830 Base-Backbone interact. energy: -0.892 local terms energy: -387.239809 where: bonds (distance) C4'-P energy: -77.418 bonds (distance) P-C4' energy: -67.183 flat angles C4'-P-C4' energy: -78.037 flat angles P-C4'-P energy: -50.432 tors. eta vs tors. theta energy: -114.171 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1173.770409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.770409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.264719 (E_RNA) where: Base-Base interactions energy: -825.617 where: short stacking energy: -342.722 Base-Backbone interact. energy: -1.394 local terms energy: -347.253307 where: bonds (distance) C4'-P energy: -65.321 bonds (distance) P-C4' energy: -71.993 flat angles C4'-P-C4' energy: -71.140 flat angles P-C4'-P energy: -49.461 tors. eta vs tors. theta energy: -89.339 Dist. restrs. and SS energy: 0.494 (S_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: 270 Temperature: 1.000000 Total energy: -1144.055002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.055002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.881789 (E_RNA) where: Base-Base interactions energy: -775.849 where: short stacking energy: -334.960 Base-Backbone interact. energy: -3.111 local terms energy: -366.921506 where: bonds (distance) C4'-P energy: -61.003 bonds (distance) P-C4' energy: -64.862 flat angles C4'-P-C4' energy: -79.619 flat angles P-C4'-P energy: -56.886 tors. eta vs tors. theta energy: -104.552 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1045.922545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.922545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.418722 (E_RNA) where: Base-Base interactions energy: -713.112 where: short stacking energy: -292.953 Base-Backbone interact. energy: 0.556 local terms energy: -338.863151 where: bonds (distance) C4'-P energy: -66.104 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -67.209 flat angles P-C4'-P energy: -53.464 tors. eta vs tors. theta energy: -97.528 Dist. restrs. and SS energy: 5.496 (S_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: 270 Temperature: 1.100000 Total energy: -1034.919796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.919796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.558769 (E_RNA) where: Base-Base interactions energy: -726.205 where: short stacking energy: -313.494 Base-Backbone interact. energy: -1.149 local terms energy: -308.204093 where: bonds (distance) C4'-P energy: -62.776 bonds (distance) P-C4' energy: -53.582 flat angles C4'-P-C4' energy: -67.687 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -91.750 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -934.723048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.723048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.866981 (E_RNA) where: Base-Base interactions energy: -639.372 where: short stacking energy: -276.357 Base-Backbone interact. energy: -2.300 local terms energy: -300.195170 where: bonds (distance) C4'-P energy: -56.404 bonds (distance) P-C4' energy: -63.572 flat angles C4'-P-C4' energy: -67.525 flat angles P-C4'-P energy: -42.389 tors. eta vs tors. theta energy: -70.304 Dist. restrs. and SS energy: 7.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -845.189797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.189797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.191693 (E_RNA) where: Base-Base interactions energy: -563.049 where: short stacking energy: -243.255 Base-Backbone interact. energy: -0.880 local terms energy: -289.262446 where: bonds (distance) C4'-P energy: -59.933 bonds (distance) P-C4' energy: -62.637 flat angles C4'-P-C4' energy: -59.204 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -70.386 Dist. restrs. and SS energy: 8.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -843.748374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.748374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.517439 (E_RNA) where: Base-Base interactions energy: -556.498 where: short stacking energy: -236.408 Base-Backbone interact. energy: -0.344 local terms energy: -288.675955 where: bonds (distance) C4'-P energy: -58.014 bonds (distance) P-C4' energy: -58.910 flat angles C4'-P-C4' energy: -66.709 flat angles P-C4'-P energy: -39.596 tors. eta vs tors. theta energy: -65.446 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -776.989649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.989649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.886445 (E_RNA) where: Base-Base interactions energy: -526.591 where: short stacking energy: -215.748 Base-Backbone interact. energy: -2.239 local terms energy: -251.057032 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -63.299 flat angles C4'-P-C4' energy: -72.341 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 2.897 (S_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: 270 Temperature: 1.350000 Total energy: -709.899837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.899837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.547690 (E_RNA) where: Base-Base interactions energy: -466.581 where: short stacking energy: -194.540 Base-Backbone interact. energy: 2.487 local terms energy: -253.453419 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -58.206 flat angles C4'-P-C4' energy: -66.832 flat angles P-C4'-P energy: -42.310 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 7.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1224.910845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.910845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.108716 (E_RNA) where: Base-Base interactions energy: -859.542 where: short stacking energy: -353.588 Base-Backbone interact. energy: -1.564 local terms energy: -370.002797 where: bonds (distance) C4'-P energy: -54.257 bonds (distance) P-C4' energy: -67.720 flat angles C4'-P-C4' energy: -82.176 flat angles P-C4'-P energy: -58.614 tors. eta vs tors. theta energy: -107.236 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1181.692379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.692379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.731951 (E_RNA) where: Base-Base interactions energy: -833.700 where: short stacking energy: -339.612 Base-Backbone interact. energy: -0.945 local terms energy: -348.086717 where: bonds (distance) C4'-P energy: -67.468 bonds (distance) P-C4' energy: -62.702 flat angles C4'-P-C4' energy: -71.560 flat angles P-C4'-P energy: -51.708 tors. eta vs tors. theta energy: -94.649 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1151.566986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.566986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.342449 (E_RNA) where: Base-Base interactions energy: -799.718 where: short stacking energy: -338.224 Base-Backbone interact. energy: -1.812 local terms energy: -351.812498 where: bonds (distance) C4'-P energy: -64.660 bonds (distance) P-C4' energy: -66.481 flat angles C4'-P-C4' energy: -72.198 flat angles P-C4'-P energy: -50.866 tors. eta vs tors. theta energy: -97.607 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1048.863351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.863351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.396917 (E_RNA) where: Base-Base interactions energy: -720.315 where: short stacking energy: -298.667 Base-Backbone interact. energy: -0.521 local terms energy: -329.561534 where: bonds (distance) C4'-P energy: -67.191 bonds (distance) P-C4' energy: -57.713 flat angles C4'-P-C4' energy: -71.633 flat angles P-C4'-P energy: -47.880 tors. eta vs tors. theta energy: -85.144 Dist. restrs. and SS energy: 1.534 (S_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: 271 Temperature: 1.100000 Total energy: -1024.761184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.761184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.054317 (E_RNA) where: Base-Base interactions energy: -691.513 where: short stacking energy: -293.587 Base-Backbone interact. energy: -1.294 local terms energy: -334.247850 where: bonds (distance) C4'-P energy: -68.891 bonds (distance) P-C4' energy: -61.342 flat angles C4'-P-C4' energy: -74.128 flat angles P-C4'-P energy: -43.984 tors. eta vs tors. theta energy: -85.904 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -904.946231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.946231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.434847 (E_RNA) where: Base-Base interactions energy: -619.891 where: short stacking energy: -253.855 Base-Backbone interact. energy: -0.502 local terms energy: -287.041542 where: bonds (distance) C4'-P energy: -64.665 bonds (distance) P-C4' energy: -58.492 flat angles C4'-P-C4' energy: -58.329 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -65.709 Dist. restrs. and SS energy: 2.489 (S_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: 271 Temperature: 1.200000 Total energy: -873.010310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.010310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.088232 (E_RNA) where: Base-Base interactions energy: -581.449 where: short stacking energy: -248.016 Base-Backbone interact. energy: 1.202 local terms energy: -295.841842 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -65.856 flat angles C4'-P-C4' energy: -62.530 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -70.464 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -833.522383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.522383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.491046 (E_RNA) where: Base-Base interactions energy: -556.672 where: short stacking energy: -241.134 Base-Backbone interact. energy: -0.085 local terms energy: -278.734107 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -59.317 flat angles C4'-P-C4' energy: -59.772 flat angles P-C4'-P energy: -45.096 tors. eta vs tors. theta energy: -65.913 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -794.796322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.796322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.172650 (E_RNA) where: Base-Base interactions energy: -537.640 where: short stacking energy: -223.347 Base-Backbone interact. energy: 0.629 local terms energy: -258.161861 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -51.312 flat angles C4'-P-C4' energy: -67.678 flat angles P-C4'-P energy: -48.248 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -738.562088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.562088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.697695 (E_RNA) where: Base-Base interactions energy: -483.288 where: short stacking energy: -211.425 Base-Backbone interact. energy: 3.298 local terms energy: -266.707530 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -59.434 flat angles C4'-P-C4' energy: -65.996 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -60.959 Dist. restrs. and SS energy: 8.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1247.478386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.478386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.013788 (E_RNA) where: Base-Base interactions energy: -874.509 where: short stacking energy: -348.720 Base-Backbone interact. energy: -2.760 local terms energy: -371.744552 where: bonds (distance) C4'-P energy: -63.623 bonds (distance) P-C4' energy: -70.520 flat angles C4'-P-C4' energy: -80.909 flat angles P-C4'-P energy: -55.665 tors. eta vs tors. theta energy: -101.028 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1165.542227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.542227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.064904 (E_RNA) where: Base-Base interactions energy: -811.893 where: short stacking energy: -321.158 Base-Backbone interact. energy: -1.916 local terms energy: -352.256053 where: bonds (distance) C4'-P energy: -66.571 bonds (distance) P-C4' energy: -70.509 flat angles C4'-P-C4' energy: -69.765 flat angles P-C4'-P energy: -49.630 tors. eta vs tors. theta energy: -95.780 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1147.053725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.053725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.827927 (E_RNA) where: Base-Base interactions energy: -789.685 where: short stacking energy: -307.188 Base-Backbone interact. energy: -0.428 local terms energy: -358.714647 where: bonds (distance) C4'-P energy: -68.485 bonds (distance) P-C4' energy: -72.325 flat angles C4'-P-C4' energy: -69.621 flat angles P-C4'-P energy: -53.000 tors. eta vs tors. theta energy: -95.284 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1050.149405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.149405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.281593 (E_RNA) where: Base-Base interactions energy: -711.950 where: short stacking energy: -312.817 Base-Backbone interact. energy: -2.142 local terms energy: -337.189857 where: bonds (distance) C4'-P energy: -60.951 bonds (distance) P-C4' energy: -60.756 flat angles C4'-P-C4' energy: -74.452 flat angles P-C4'-P energy: -49.215 tors. eta vs tors. theta energy: -91.816 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -996.550264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.550264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.274721 (E_RNA) where: Base-Base interactions energy: -674.698 where: short stacking energy: -302.996 Base-Backbone interact. energy: -0.977 local terms energy: -323.599309 where: bonds (distance) C4'-P energy: -56.227 bonds (distance) P-C4' energy: -67.859 flat angles C4'-P-C4' energy: -67.685 flat angles P-C4'-P energy: -44.671 tors. eta vs tors. theta energy: -87.158 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -952.537130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.537130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.864005 (E_RNA) where: Base-Base interactions energy: -642.717 where: short stacking energy: -278.948 Base-Backbone interact. energy: -0.303 local terms energy: -315.844473 where: bonds (distance) C4'-P energy: -60.709 bonds (distance) P-C4' energy: -62.828 flat angles C4'-P-C4' energy: -68.339 flat angles P-C4'-P energy: -42.237 tors. eta vs tors. theta energy: -81.732 Dist. restrs. and SS energy: 6.327 (S_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: 272 Temperature: 1.200000 Total energy: -889.006495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.006495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.630063 (E_RNA) where: Base-Base interactions energy: -617.332 where: short stacking energy: -255.142 Base-Backbone interact. energy: -1.187 local terms energy: -275.111725 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -67.518 flat angles C4'-P-C4' energy: -59.900 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -60.790 Dist. restrs. and SS energy: 4.624 (S_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: -819.060286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.060286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.561328 (E_RNA) where: Base-Base interactions energy: -543.916 where: short stacking energy: -230.911 Base-Backbone interact. energy: 1.551 local terms energy: -281.196356 where: bonds (distance) C4'-P energy: -66.463 bonds (distance) P-C4' energy: -54.244 flat angles C4'-P-C4' energy: -56.446 flat angles P-C4'-P energy: -46.245 tors. eta vs tors. theta energy: -57.798 Dist. restrs. and SS energy: 4.501 (S_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: 272 Temperature: 1.300000 Total energy: -743.374678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.374678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.616768 (E_RNA) where: Base-Base interactions energy: -495.717 where: short stacking energy: -210.198 Base-Backbone interact. energy: -1.478 local terms energy: -250.421258 where: bonds (distance) C4'-P energy: -51.334 bonds (distance) P-C4' energy: -52.941 flat angles C4'-P-C4' energy: -56.216 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -754.994534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.994534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.752240 (E_RNA) where: Base-Base interactions energy: -517.724 where: short stacking energy: -218.592 Base-Backbone interact. energy: -1.332 local terms energy: -237.696680 where: bonds (distance) C4'-P energy: -59.762 bonds (distance) P-C4' energy: -55.913 flat angles C4'-P-C4' energy: -38.091 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -57.394 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1260.300052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.300052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.317600 (E_RNA) where: Base-Base interactions energy: -881.297 where: short stacking energy: -357.243 Base-Backbone interact. energy: -1.320 local terms energy: -379.700152 where: bonds (distance) C4'-P energy: -76.652 bonds (distance) P-C4' energy: -65.963 flat angles C4'-P-C4' energy: -75.752 flat angles P-C4'-P energy: -53.683 tors. eta vs tors. theta energy: -107.650 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1171.547375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.547375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.913447 (E_RNA) where: Base-Base interactions energy: -821.244 where: short stacking energy: -338.796 Base-Backbone interact. energy: -3.287 local terms energy: -348.382240 where: bonds (distance) C4'-P energy: -54.473 bonds (distance) P-C4' energy: -70.161 flat angles C4'-P-C4' energy: -66.617 flat angles P-C4'-P energy: -50.630 tors. eta vs tors. theta energy: -106.501 Dist. restrs. and SS energy: 1.366 (S_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: 273 Temperature: 1.000000 Total energy: -1145.602597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.602597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.281153 (E_RNA) where: Base-Base interactions energy: -786.525 where: short stacking energy: -330.123 Base-Backbone interact. energy: -0.316 local terms energy: -359.440184 where: bonds (distance) C4'-P energy: -60.585 bonds (distance) P-C4' energy: -65.722 flat angles C4'-P-C4' energy: -74.447 flat angles P-C4'-P energy: -53.322 tors. eta vs tors. theta energy: -105.363 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1078.026147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.026147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.371273 (E_RNA) where: Base-Base interactions energy: -736.965 where: short stacking energy: -320.796 Base-Backbone interact. energy: -1.157 local terms energy: -349.249604 where: bonds (distance) C4'-P energy: -65.260 bonds (distance) P-C4' energy: -65.323 flat angles C4'-P-C4' energy: -75.950 flat angles P-C4'-P energy: -50.791 tors. eta vs tors. theta energy: -91.925 Dist. restrs. and SS energy: 9.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1020.692661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.692661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.425657 (E_RNA) where: Base-Base interactions energy: -698.936 where: short stacking energy: -321.074 Base-Backbone interact. energy: -1.195 local terms energy: -323.294369 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -72.151 flat angles C4'-P-C4' energy: -73.856 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -90.676 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -887.258577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.258577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.043774 (E_RNA) where: Base-Base interactions energy: -589.519 where: short stacking energy: -241.171 Base-Backbone interact. energy: -1.202 local terms energy: -299.321945 where: bonds (distance) C4'-P energy: -55.381 bonds (distance) P-C4' energy: -63.921 flat angles C4'-P-C4' energy: -80.538 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -66.014 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -863.298948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.298948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.527256 (E_RNA) where: Base-Base interactions energy: -567.374 where: short stacking energy: -244.875 Base-Backbone interact. energy: -0.297 local terms energy: -297.855682 where: bonds (distance) C4'-P energy: -60.432 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -64.603 flat angles P-C4'-P energy: -49.819 tors. eta vs tors. theta energy: -69.666 Dist. restrs. and SS energy: 2.228 (S_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: 273 Temperature: 1.250000 Total energy: -772.767054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.767054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.127727 (E_RNA) where: Base-Base interactions energy: -497.220 where: short stacking energy: -214.067 Base-Backbone interact. energy: 1.660 local terms energy: -281.567318 where: bonds (distance) C4'-P energy: -63.034 bonds (distance) P-C4' energy: -59.778 flat angles C4'-P-C4' energy: -61.027 flat angles P-C4'-P energy: -46.582 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -793.437915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.437915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.754800 (E_RNA) where: Base-Base interactions energy: -525.027 where: short stacking energy: -216.989 Base-Backbone interact. energy: -0.486 local terms energy: -269.241319 where: bonds (distance) C4'-P energy: -56.732 bonds (distance) P-C4' energy: -64.601 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -746.811614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.811614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.288003 (E_RNA) where: Base-Base interactions energy: -499.030 where: short stacking energy: -207.437 Base-Backbone interact. energy: -0.426 local terms energy: -250.831624 where: bonds (distance) C4'-P energy: -55.885 bonds (distance) P-C4' energy: -55.482 flat angles C4'-P-C4' energy: -63.054 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1259.660809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.660809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.575608 (E_RNA) where: Base-Base interactions energy: -885.713 where: short stacking energy: -354.242 Base-Backbone interact. energy: -0.186 local terms energy: -377.677234 where: bonds (distance) C4'-P energy: -73.788 bonds (distance) P-C4' energy: -57.592 flat angles C4'-P-C4' energy: -83.909 flat angles P-C4'-P energy: -54.185 tors. eta vs tors. theta energy: -108.203 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1160.634996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.634996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.964985 (E_RNA) where: Base-Base interactions energy: -807.665 where: short stacking energy: -335.306 Base-Backbone interact. energy: -1.162 local terms energy: -352.137675 where: bonds (distance) C4'-P energy: -69.602 bonds (distance) P-C4' energy: -62.462 flat angles C4'-P-C4' energy: -76.278 flat angles P-C4'-P energy: -52.373 tors. eta vs tors. theta energy: -91.424 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1113.974770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.974770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.187055 (E_RNA) where: Base-Base interactions energy: -765.286 where: short stacking energy: -336.518 Base-Backbone interact. energy: 0.576 local terms energy: -355.477737 where: bonds (distance) C4'-P energy: -68.985 bonds (distance) P-C4' energy: -66.031 flat angles C4'-P-C4' energy: -73.419 flat angles P-C4'-P energy: -49.006 tors. eta vs tors. theta energy: -98.037 Dist. restrs. and SS energy: 6.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1103.773202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.773202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.878702 (E_RNA) where: Base-Base interactions energy: -758.698 where: short stacking energy: -320.103 Base-Backbone interact. energy: -1.923 local terms energy: -344.257206 where: bonds (distance) C4'-P energy: -58.116 bonds (distance) P-C4' energy: -65.902 flat angles C4'-P-C4' energy: -72.914 flat angles P-C4'-P energy: -47.809 tors. eta vs tors. theta energy: -99.517 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1010.982721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.982721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.763792 (E_RNA) where: Base-Base interactions energy: -693.680 where: short stacking energy: -298.523 Base-Backbone interact. energy: -0.943 local terms energy: -318.140049 where: bonds (distance) C4'-P energy: -58.866 bonds (distance) P-C4' energy: -63.082 flat angles C4'-P-C4' energy: -70.279 flat angles P-C4'-P energy: -45.837 tors. eta vs tors. theta energy: -80.076 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -885.255091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.255091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.385804 (E_RNA) where: Base-Base interactions energy: -592.787 where: short stacking energy: -234.853 Base-Backbone interact. energy: -2.311 local terms energy: -297.288068 where: bonds (distance) C4'-P energy: -53.941 bonds (distance) P-C4' energy: -61.147 flat angles C4'-P-C4' energy: -71.240 flat angles P-C4'-P energy: -49.047 tors. eta vs tors. theta energy: -61.913 Dist. restrs. and SS energy: 7.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -885.433349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.433349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.557972 (E_RNA) where: Base-Base interactions energy: -587.127 where: short stacking energy: -261.988 Base-Backbone interact. energy: -0.628 local terms energy: -298.802959 where: bonds (distance) C4'-P energy: -61.717 bonds (distance) P-C4' energy: -63.780 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -39.820 tors. eta vs tors. theta energy: -71.077 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -803.849035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.849035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.118461 (E_RNA) where: Base-Base interactions energy: -542.928 where: short stacking energy: -213.659 Base-Backbone interact. energy: 1.232 local terms energy: -263.423126 where: bonds (distance) C4'-P energy: -63.674 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -51.487 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 1.269 (S_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: 274 Temperature: 1.300000 Total energy: -796.530138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.530138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.623199 (E_RNA) where: Base-Base interactions energy: -534.723 where: short stacking energy: -203.601 Base-Backbone interact. energy: 3.869 local terms energy: -269.768376 where: bonds (distance) C4'-P energy: -52.946 bonds (distance) P-C4' energy: -73.399 flat angles C4'-P-C4' energy: -63.872 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -734.010852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.010852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.822160 (E_RNA) where: Base-Base interactions energy: -491.550 where: short stacking energy: -216.724 Base-Backbone interact. energy: 0.652 local terms energy: -247.924211 where: bonds (distance) C4'-P energy: -52.535 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -58.483 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1256.921066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.921066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.010622 (E_RNA) where: Base-Base interactions energy: -872.336 where: short stacking energy: -369.678 Base-Backbone interact. energy: -1.374 local terms energy: -385.300681 where: bonds (distance) C4'-P energy: -77.746 bonds (distance) P-C4' energy: -65.841 flat angles C4'-P-C4' energy: -76.225 flat angles P-C4'-P energy: -55.670 tors. eta vs tors. theta energy: -109.818 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1179.766120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.766120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.520111 (E_RNA) where: Base-Base interactions energy: -826.075 where: short stacking energy: -339.381 Base-Backbone interact. energy: -1.957 local terms energy: -352.488252 where: bonds (distance) C4'-P energy: -59.564 bonds (distance) P-C4' energy: -67.284 flat angles C4'-P-C4' energy: -67.001 flat angles P-C4'-P energy: -53.827 tors. eta vs tors. theta energy: -104.812 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1122.541796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.541796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.803761 (E_RNA) where: Base-Base interactions energy: -769.240 where: short stacking energy: -322.735 Base-Backbone interact. energy: -0.994 local terms energy: -359.570412 where: bonds (distance) C4'-P energy: -66.439 bonds (distance) P-C4' energy: -75.691 flat angles C4'-P-C4' energy: -72.346 flat angles P-C4'-P energy: -44.513 tors. eta vs tors. theta energy: -100.581 Dist. restrs. and SS energy: 7.262 (S_DIST_RNA) chem. 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: -1073.312180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.312180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.925166 (E_RNA) where: Base-Base interactions energy: -729.417 where: short stacking energy: -321.256 Base-Backbone interact. energy: -0.199 local terms energy: -349.309068 where: bonds (distance) C4'-P energy: -65.859 bonds (distance) P-C4' energy: -60.503 flat angles C4'-P-C4' energy: -71.796 flat angles P-C4'-P energy: -51.224 tors. eta vs tors. theta energy: -99.927 Dist. restrs. and SS energy: 5.613 (S_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: 275 Temperature: 1.100000 Total energy: -1037.502313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.502313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.239528 (E_RNA) where: Base-Base interactions energy: -697.252 where: short stacking energy: -309.458 Base-Backbone interact. energy: -0.676 local terms energy: -344.311926 where: bonds (distance) C4'-P energy: -54.122 bonds (distance) P-C4' energy: -73.918 flat angles C4'-P-C4' energy: -71.987 flat angles P-C4'-P energy: -46.727 tors. eta vs tors. theta energy: -97.559 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -890.690899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.690899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.932258 (E_RNA) where: Base-Base interactions energy: -605.144 where: short stacking energy: -264.970 Base-Backbone interact. energy: -1.543 local terms energy: -287.244997 where: bonds (distance) C4'-P energy: -59.819 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -69.218 flat angles P-C4'-P energy: -41.951 tors. eta vs tors. theta energy: -60.207 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -876.796411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.796411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.817403 (E_RNA) where: Base-Base interactions energy: -586.953 where: short stacking energy: -248.363 Base-Backbone interact. energy: -0.624 local terms energy: -297.241246 where: bonds (distance) C4'-P energy: -67.266 bonds (distance) P-C4' energy: -67.559 flat angles C4'-P-C4' energy: -59.748 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -69.743 Dist. restrs. and SS energy: 8.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -859.539742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.539742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.948713 (E_RNA) where: Base-Base interactions energy: -567.066 where: short stacking energy: -229.581 Base-Backbone interact. energy: -0.362 local terms energy: -300.520189 where: bonds (distance) C4'-P energy: -69.318 bonds (distance) P-C4' energy: -63.839 flat angles C4'-P-C4' energy: -63.563 flat angles P-C4'-P energy: -45.560 tors. eta vs tors. theta energy: -58.241 Dist. restrs. and SS energy: 8.409 (S_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: 275 Temperature: 1.300000 Total energy: -808.971225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.971225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.365941 (E_RNA) where: Base-Base interactions energy: -531.846 where: short stacking energy: -221.714 Base-Backbone interact. energy: 2.391 local terms energy: -284.910413 where: bonds (distance) C4'-P energy: -58.951 bonds (distance) P-C4' energy: -57.244 flat angles C4'-P-C4' energy: -70.098 flat angles P-C4'-P energy: -41.893 tors. eta vs tors. theta energy: -56.724 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -757.985719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.985719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.113288 (E_RNA) where: Base-Base interactions energy: -511.805 where: short stacking energy: -229.252 Base-Backbone interact. energy: 0.988 local terms energy: -250.295879 where: bonds (distance) C4'-P energy: -55.884 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -59.764 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -62.913 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1250.922671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.922671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.219939 (E_RNA) where: Base-Base interactions energy: -869.610 where: short stacking energy: -350.946 Base-Backbone interact. energy: -0.289 local terms energy: -382.321529 where: bonds (distance) C4'-P energy: -64.207 bonds (distance) P-C4' energy: -77.580 flat angles C4'-P-C4' energy: -74.788 flat angles P-C4'-P energy: -61.184 tors. eta vs tors. theta energy: -104.563 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1182.166708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.166708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.009162 (E_RNA) where: Base-Base interactions energy: -817.305 where: short stacking energy: -330.074 Base-Backbone interact. energy: -1.482 local terms energy: -364.222375 where: bonds (distance) C4'-P energy: -64.668 bonds (distance) P-C4' energy: -66.766 flat angles C4'-P-C4' energy: -79.870 flat angles P-C4'-P energy: -52.690 tors. eta vs tors. theta energy: -100.229 Dist. restrs. and SS energy: 0.842 (S_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: 276 Temperature: 1.000000 Total energy: -1111.885281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.885281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.259621 (E_RNA) where: Base-Base interactions energy: -766.017 where: short stacking energy: -326.446 Base-Backbone interact. energy: -1.495 local terms energy: -346.747215 where: bonds (distance) C4'-P energy: -62.479 bonds (distance) P-C4' energy: -61.078 flat angles C4'-P-C4' energy: -75.032 flat angles P-C4'-P energy: -53.934 tors. eta vs tors. theta energy: -94.225 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1087.299670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.299670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.119022 (E_RNA) where: Base-Base interactions energy: -748.556 where: short stacking energy: -316.144 Base-Backbone interact. energy: -1.372 local terms energy: -344.191477 where: bonds (distance) C4'-P energy: -59.364 bonds (distance) P-C4' energy: -62.644 flat angles C4'-P-C4' energy: -74.830 flat angles P-C4'-P energy: -48.853 tors. eta vs tors. theta energy: -98.501 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1014.516671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.516671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.357168 (E_RNA) where: Base-Base interactions energy: -698.554 where: short stacking energy: -294.675 Base-Backbone interact. energy: 0.894 local terms energy: -318.697198 where: bonds (distance) C4'-P energy: -62.700 bonds (distance) P-C4' energy: -62.430 flat angles C4'-P-C4' energy: -74.222 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -83.495 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -884.746549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.746549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.658907 (E_RNA) where: Base-Base interactions energy: -583.758 where: short stacking energy: -255.245 Base-Backbone interact. energy: -1.398 local terms energy: -301.503136 where: bonds (distance) C4'-P energy: -59.441 bonds (distance) P-C4' energy: -61.326 flat angles C4'-P-C4' energy: -63.562 flat angles P-C4'-P energy: -46.168 tors. eta vs tors. theta energy: -71.006 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -849.816422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.816422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.709384 (E_RNA) where: Base-Base interactions energy: -574.336 where: short stacking energy: -228.475 Base-Backbone interact. energy: -0.200 local terms energy: -277.173533 where: bonds (distance) C4'-P energy: -60.879 bonds (distance) P-C4' energy: -58.723 flat angles C4'-P-C4' energy: -62.974 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -57.750 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -833.511975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.511975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.266688 (E_RNA) where: Base-Base interactions energy: -540.017 where: short stacking energy: -232.058 Base-Backbone interact. energy: 0.398 local terms energy: -300.647220 where: bonds (distance) C4'-P energy: -64.184 bonds (distance) P-C4' energy: -70.336 flat angles C4'-P-C4' energy: -60.316 flat angles P-C4'-P energy: -52.812 tors. eta vs tors. theta energy: -52.999 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -771.411999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.411999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.931039 (E_RNA) where: Base-Base interactions energy: -498.825 where: short stacking energy: -215.245 Base-Backbone interact. energy: 0.038 local terms energy: -275.143728 where: bonds (distance) C4'-P energy: -55.756 bonds (distance) P-C4' energy: -62.002 flat angles C4'-P-C4' energy: -63.944 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -57.477 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -766.751081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.751081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.831048 (E_RNA) where: Base-Base interactions energy: -515.382 where: short stacking energy: -218.793 Base-Backbone interact. energy: 0.825 local terms energy: -253.274699 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -52.708 flat angles C4'-P-C4' energy: -57.561 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -57.916 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1271.150880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.150880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.702528 (E_RNA) where: Base-Base interactions energy: -907.705 where: short stacking energy: -369.015 Base-Backbone interact. energy: 3.501 local terms energy: -369.498469 where: bonds (distance) C4'-P energy: -66.977 bonds (distance) P-C4' energy: -56.961 flat angles C4'-P-C4' energy: -77.373 flat angles P-C4'-P energy: -61.818 tors. eta vs tors. theta energy: -106.370 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1144.161925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.161925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.305795 (E_RNA) where: Base-Base interactions energy: -782.668 where: short stacking energy: -333.375 Base-Backbone interact. energy: -0.200 local terms energy: -366.438217 where: bonds (distance) C4'-P energy: -63.180 bonds (distance) P-C4' energy: -73.340 flat angles C4'-P-C4' energy: -80.813 flat angles P-C4'-P energy: -53.000 tors. eta vs tors. theta energy: -96.105 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1129.192322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.192322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.297340 (E_RNA) where: Base-Base interactions energy: -770.867 where: short stacking energy: -321.071 Base-Backbone interact. energy: -1.914 local terms energy: -357.516928 where: bonds (distance) C4'-P energy: -70.276 bonds (distance) P-C4' energy: -64.332 flat angles C4'-P-C4' energy: -71.518 flat angles P-C4'-P energy: -60.735 tors. eta vs tors. theta energy: -90.656 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1102.331911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.331911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.237779 (E_RNA) where: Base-Base interactions energy: -765.807 where: short stacking energy: -326.752 Base-Backbone interact. energy: -1.047 local terms energy: -337.384055 where: bonds (distance) C4'-P energy: -63.224 bonds (distance) P-C4' energy: -59.357 flat angles C4'-P-C4' energy: -73.354 flat angles P-C4'-P energy: -47.951 tors. eta vs tors. theta energy: -93.498 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1008.617458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.617458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.635218 (E_RNA) where: Base-Base interactions energy: -706.292 where: short stacking energy: -308.514 Base-Backbone interact. energy: -0.880 local terms energy: -302.463217 where: bonds (distance) C4'-P energy: -58.635 bonds (distance) P-C4' energy: -57.425 flat angles C4'-P-C4' energy: -61.485 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -81.020 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -896.256104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.256104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.127943 (E_RNA) where: Base-Base interactions energy: -600.182 where: short stacking energy: -268.914 Base-Backbone interact. energy: -1.013 local terms energy: -296.933683 where: bonds (distance) C4'-P energy: -50.971 bonds (distance) P-C4' energy: -61.418 flat angles C4'-P-C4' energy: -68.472 flat angles P-C4'-P energy: -45.036 tors. eta vs tors. theta energy: -71.036 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -854.730230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.730230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.321712 (E_RNA) where: Base-Base interactions energy: -583.431 where: short stacking energy: -241.057 Base-Backbone interact. energy: -1.496 local terms energy: -276.394653 where: bonds (distance) C4'-P energy: -56.507 bonds (distance) P-C4' energy: -56.741 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -42.323 tors. eta vs tors. theta energy: -63.948 Dist. restrs. and SS energy: 6.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -851.695429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.695429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.784868 (E_RNA) where: Base-Base interactions energy: -543.606 where: short stacking energy: -237.141 Base-Backbone interact. energy: 0.971 local terms energy: -311.150158 where: bonds (distance) C4'-P energy: -66.175 bonds (distance) P-C4' energy: -61.609 flat angles C4'-P-C4' energy: -69.119 flat angles P-C4'-P energy: -43.858 tors. eta vs tors. theta energy: -70.388 Dist. restrs. and SS energy: 2.089 (S_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: 277 Temperature: 1.300000 Total energy: -758.043399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.043399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.651530 (E_RNA) where: Base-Base interactions energy: -523.845 where: short stacking energy: -206.524 Base-Backbone interact. energy: 4.207 local terms energy: -241.013681 where: bonds (distance) C4'-P energy: -61.829 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -56.219 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -55.794 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -775.564466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.564466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.451101 (E_RNA) where: Base-Base interactions energy: -537.499 where: short stacking energy: -205.814 Base-Backbone interact. energy: 0.278 local terms energy: -241.230685 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -58.393 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1256.585439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.585439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.836570 (E_RNA) where: Base-Base interactions energy: -883.136 where: short stacking energy: -372.483 Base-Backbone interact. energy: 0.602 local terms energy: -376.302347 where: bonds (distance) C4'-P energy: -63.367 bonds (distance) P-C4' energy: -66.359 flat angles C4'-P-C4' energy: -83.085 flat angles P-C4'-P energy: -56.122 tors. eta vs tors. theta energy: -107.370 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1149.567902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.567902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.531804 (E_RNA) where: Base-Base interactions energy: -794.319 where: short stacking energy: -338.552 Base-Backbone interact. energy: 0.059 local terms energy: -356.271648 where: bonds (distance) C4'-P energy: -67.140 bonds (distance) P-C4' energy: -62.117 flat angles C4'-P-C4' energy: -79.113 flat angles P-C4'-P energy: -50.665 tors. eta vs tors. theta energy: -97.236 Dist. restrs. and SS energy: 0.964 (S_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: 278 Temperature: 1.000000 Total energy: -1118.942850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.942850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.827323 (E_RNA) where: Base-Base interactions energy: -774.136 where: short stacking energy: -308.635 Base-Backbone interact. energy: -1.633 local terms energy: -344.058921 where: bonds (distance) C4'-P energy: -66.403 bonds (distance) P-C4' energy: -67.620 flat angles C4'-P-C4' energy: -67.813 flat angles P-C4'-P energy: -48.621 tors. eta vs tors. theta energy: -93.602 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1063.365502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.365502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.947085 (E_RNA) where: Base-Base interactions energy: -725.292 where: short stacking energy: -315.873 Base-Backbone interact. energy: -0.490 local terms energy: -343.165124 where: bonds (distance) C4'-P energy: -53.290 bonds (distance) P-C4' energy: -68.827 flat angles C4'-P-C4' energy: -75.250 flat angles P-C4'-P energy: -44.109 tors. eta vs tors. theta energy: -101.689 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1043.262933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.262933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.351156 (E_RNA) where: Base-Base interactions energy: -723.146 where: short stacking energy: -294.805 Base-Backbone interact. energy: -1.094 local terms energy: -323.111741 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -63.397 flat angles C4'-P-C4' energy: -74.596 flat angles P-C4'-P energy: -47.627 tors. eta vs tors. theta energy: -85.289 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -911.474279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.474279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.893144 (E_RNA) where: Base-Base interactions energy: -620.930 where: short stacking energy: -271.478 Base-Backbone interact. energy: 0.764 local terms energy: -297.726927 where: bonds (distance) C4'-P energy: -63.481 bonds (distance) P-C4' energy: -68.069 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -71.989 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -870.450246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.450246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.265448 (E_RNA) where: Base-Base interactions energy: -562.021 where: short stacking energy: -248.207 Base-Backbone interact. energy: -1.230 local terms energy: -312.013650 where: bonds (distance) C4'-P energy: -62.835 bonds (distance) P-C4' energy: -68.689 flat angles C4'-P-C4' energy: -74.723 flat angles P-C4'-P energy: -40.552 tors. eta vs tors. theta energy: -65.216 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -847.699398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.699398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.768694 (E_RNA) where: Base-Base interactions energy: -566.147 where: short stacking energy: -246.314 Base-Backbone interact. energy: 0.407 local terms energy: -286.028901 where: bonds (distance) C4'-P energy: -62.926 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -62.735 flat angles P-C4'-P energy: -49.812 tors. eta vs tors. theta energy: -59.111 Dist. restrs. and SS energy: 4.069 (S_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: 278 Temperature: 1.300000 Total energy: -784.411510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.411510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.169718 (E_RNA) where: Base-Base interactions energy: -535.127 where: short stacking energy: -206.277 Base-Backbone interact. energy: 1.425 local terms energy: -252.467465 where: bonds (distance) C4'-P energy: -51.728 bonds (distance) P-C4' energy: -61.040 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -41.302 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -749.753262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.753262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.151076 (E_RNA) where: Base-Base interactions energy: -490.930 where: short stacking energy: -205.280 Base-Backbone interact. energy: -0.469 local terms energy: -259.751273 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -64.805 flat angles C4'-P-C4' energy: -58.493 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1247.845513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.845513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.787346 (E_RNA) where: Base-Base interactions energy: -861.440 where: short stacking energy: -362.961 Base-Backbone interact. energy: 2.575 local terms energy: -389.922812 where: bonds (distance) C4'-P energy: -65.380 bonds (distance) P-C4' energy: -76.131 flat angles C4'-P-C4' energy: -81.548 flat angles P-C4'-P energy: -58.319 tors. eta vs tors. theta energy: -108.544 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1166.974511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.974511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.516869 (E_RNA) where: Base-Base interactions energy: -798.578 where: short stacking energy: -333.752 Base-Backbone interact. energy: -1.449 local terms energy: -371.489975 where: bonds (distance) C4'-P energy: -59.594 bonds (distance) P-C4' energy: -79.192 flat angles C4'-P-C4' energy: -83.079 flat angles P-C4'-P energy: -54.254 tors. eta vs tors. theta energy: -95.372 Dist. restrs. and SS energy: 4.542 (S_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: 279 Temperature: 1.000000 Total energy: -1116.663052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.663052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.337901 (E_RNA) where: Base-Base interactions energy: -786.089 where: short stacking energy: -344.894 Base-Backbone interact. energy: -1.956 local terms energy: -330.293094 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -68.341 flat angles C4'-P-C4' energy: -69.055 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -106.384 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1075.301838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.301838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.938097 (E_RNA) where: Base-Base interactions energy: -732.748 where: short stacking energy: -313.989 Base-Backbone interact. energy: -0.716 local terms energy: -345.474507 where: bonds (distance) C4'-P energy: -66.840 bonds (distance) P-C4' energy: -57.683 flat angles C4'-P-C4' energy: -72.840 flat angles P-C4'-P energy: -42.922 tors. eta vs tors. theta energy: -105.191 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1033.838343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.838343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.146476 (E_RNA) where: Base-Base interactions energy: -706.042 where: short stacking energy: -303.575 Base-Backbone interact. energy: -1.331 local terms energy: -332.773840 where: bonds (distance) C4'-P energy: -70.545 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -72.478 flat angles P-C4'-P energy: -44.909 tors. eta vs tors. theta energy: -88.950 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -925.310587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.310587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.489640 (E_RNA) where: Base-Base interactions energy: -608.038 where: short stacking energy: -275.089 Base-Backbone interact. energy: -1.282 local terms energy: -320.169800 where: bonds (distance) C4'-P energy: -68.092 bonds (distance) P-C4' energy: -64.842 flat angles C4'-P-C4' energy: -65.514 flat angles P-C4'-P energy: -49.874 tors. eta vs tors. theta energy: -71.848 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -892.013585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.013585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.405383 (E_RNA) where: Base-Base interactions energy: -602.925 where: short stacking energy: -271.523 Base-Backbone interact. energy: -2.256 local terms energy: -290.224169 where: bonds (distance) C4'-P energy: -54.537 bonds (distance) P-C4' energy: -64.918 flat angles C4'-P-C4' energy: -62.227 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -74.454 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -796.386229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.386229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.253974 (E_RNA) where: Base-Base interactions energy: -541.014 where: short stacking energy: -194.445 Base-Backbone interact. energy: -2.501 local terms energy: -254.739138 where: bonds (distance) C4'-P energy: -58.556 bonds (distance) P-C4' energy: -63.738 flat angles C4'-P-C4' energy: -61.184 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -780.475838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.475838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.409819 (E_RNA) where: Base-Base interactions energy: -518.640 where: short stacking energy: -217.073 Base-Backbone interact. energy: -1.928 local terms energy: -261.842099 where: bonds (distance) C4'-P energy: -60.673 bonds (distance) P-C4' energy: -50.674 flat angles C4'-P-C4' energy: -66.817 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -748.342352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.342352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.260533 (E_RNA) where: Base-Base interactions energy: -493.132 where: short stacking energy: -219.542 Base-Backbone interact. energy: -2.885 local terms energy: -253.243220 where: bonds (distance) C4'-P energy: -60.788 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -60.696 flat angles P-C4'-P energy: -40.283 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1252.938213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.938213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.587657 (E_RNA) where: Base-Base interactions energy: -872.408 where: short stacking energy: -350.343 Base-Backbone interact. energy: 1.160 local terms energy: -382.339741 where: bonds (distance) C4'-P energy: -70.742 bonds (distance) P-C4' energy: -66.481 flat angles C4'-P-C4' energy: -81.747 flat angles P-C4'-P energy: -54.080 tors. eta vs tors. theta energy: -109.290 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. 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: -1177.018465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.018465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.042248 (E_RNA) where: Base-Base interactions energy: -808.076 where: short stacking energy: -348.108 Base-Backbone interact. energy: -2.229 local terms energy: -369.738045 where: bonds (distance) C4'-P energy: -59.251 bonds (distance) P-C4' energy: -70.720 flat angles C4'-P-C4' energy: -83.626 flat angles P-C4'-P energy: -47.901 tors. eta vs tors. theta energy: -108.241 Dist. restrs. and SS energy: 3.024 (S_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: 280 Temperature: 1.000000 Total energy: -1113.681913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.681913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.570566 (E_RNA) where: Base-Base interactions energy: -760.102 where: short stacking energy: -331.562 Base-Backbone interact. energy: -2.037 local terms energy: -353.431640 where: bonds (distance) C4'-P energy: -61.108 bonds (distance) P-C4' energy: -67.829 flat angles C4'-P-C4' energy: -75.705 flat angles P-C4'-P energy: -45.843 tors. eta vs tors. theta energy: -102.946 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1079.911718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.911718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.136630 (E_RNA) where: Base-Base interactions energy: -726.779 where: short stacking energy: -303.204 Base-Backbone interact. energy: -0.675 local terms energy: -355.682560 where: bonds (distance) C4'-P energy: -70.664 bonds (distance) P-C4' energy: -69.439 flat angles C4'-P-C4' energy: -70.030 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -103.117 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -991.203507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.203507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.363375 (E_RNA) where: Base-Base interactions energy: -669.105 where: short stacking energy: -279.381 Base-Backbone interact. energy: 3.678 local terms energy: -328.936189 where: bonds (distance) C4'-P energy: -56.140 bonds (distance) P-C4' energy: -71.844 flat angles C4'-P-C4' energy: -67.174 flat angles P-C4'-P energy: -46.741 tors. eta vs tors. theta energy: -87.037 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -920.787812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.787812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.716719 (E_RNA) where: Base-Base interactions energy: -608.839 where: short stacking energy: -262.813 Base-Backbone interact. energy: -1.620 local terms energy: -315.257523 where: bonds (distance) C4'-P energy: -61.822 bonds (distance) P-C4' energy: -63.379 flat angles C4'-P-C4' energy: -62.854 flat angles P-C4'-P energy: -48.138 tors. eta vs tors. theta energy: -79.065 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -871.551717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.551717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.437894 (E_RNA) where: Base-Base interactions energy: -593.420 where: short stacking energy: -263.715 Base-Backbone interact. energy: -0.910 local terms energy: -280.108601 where: bonds (distance) C4'-P energy: -61.661 bonds (distance) P-C4' energy: -63.707 flat angles C4'-P-C4' energy: -59.973 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -64.027 Dist. restrs. and SS energy: 2.886 (S_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: 280 Temperature: 1.250000 Total energy: -817.608387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.608387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.507268 (E_RNA) where: Base-Base interactions energy: -556.517 where: short stacking energy: -221.212 Base-Backbone interact. energy: -1.967 local terms energy: -262.023232 where: bonds (distance) C4'-P energy: -57.870 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -60.491 flat angles P-C4'-P energy: -44.816 tors. eta vs tors. theta energy: -53.682 Dist. restrs. and SS energy: 2.899 (S_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: 280 Temperature: 1.300000 Total energy: -781.469958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.469958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.319577 (E_RNA) where: Base-Base interactions energy: -525.563 where: short stacking energy: -216.638 Base-Backbone interact. energy: 0.417 local terms energy: -258.172990 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -56.780 flat angles C4'-P-C4' energy: -56.570 flat angles P-C4'-P energy: -44.237 tors. eta vs tors. theta energy: -53.931 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -770.495204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.495204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.029330 (E_RNA) where: Base-Base interactions energy: -517.895 where: short stacking energy: -225.302 Base-Backbone interact. energy: -0.852 local terms energy: -261.282409 where: bonds (distance) C4'-P energy: -59.450 bonds (distance) P-C4' energy: -63.282 flat angles C4'-P-C4' energy: -56.141 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -59.261 Dist. restrs. and SS energy: 9.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1267.127197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.127197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.282390 (E_RNA) where: Base-Base interactions energy: -910.826 where: short stacking energy: -378.624 Base-Backbone interact. energy: -0.583 local terms energy: -356.874022 where: bonds (distance) C4'-P energy: -64.889 bonds (distance) P-C4' energy: -64.139 flat angles C4'-P-C4' energy: -74.123 flat angles P-C4'-P energy: -52.063 tors. eta vs tors. theta energy: -101.660 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1115.216150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.216150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.556477 (E_RNA) where: Base-Base interactions energy: -738.478 where: short stacking energy: -325.977 Base-Backbone interact. energy: -1.875 local terms energy: -376.203294 where: bonds (distance) C4'-P energy: -62.924 bonds (distance) P-C4' energy: -67.378 flat angles C4'-P-C4' energy: -79.039 flat angles P-C4'-P energy: -57.663 tors. eta vs tors. theta energy: -109.199 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1158.398252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.398252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.408176 (E_RNA) where: Base-Base interactions energy: -788.134 where: short stacking energy: -320.767 Base-Backbone interact. energy: -0.570 local terms energy: -370.704612 where: bonds (distance) C4'-P energy: -65.212 bonds (distance) P-C4' energy: -67.340 flat angles C4'-P-C4' energy: -83.248 flat angles P-C4'-P energy: -54.981 tors. eta vs tors. theta energy: -99.923 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1094.251276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.251276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.739293 (E_RNA) where: Base-Base interactions energy: -755.210 where: short stacking energy: -325.010 Base-Backbone interact. energy: -1.347 local terms energy: -338.183071 where: bonds (distance) C4'-P energy: -56.529 bonds (distance) P-C4' energy: -63.319 flat angles C4'-P-C4' energy: -79.603 flat angles P-C4'-P energy: -43.983 tors. eta vs tors. theta energy: -94.749 Dist. restrs. and SS energy: 0.488 (S_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: 281 Temperature: 1.100000 Total energy: -992.018578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.018578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.907607 (E_RNA) where: Base-Base interactions energy: -692.550 where: short stacking energy: -285.095 Base-Backbone interact. energy: -0.383 local terms energy: -303.973915 where: bonds (distance) C4'-P energy: -56.125 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -71.858 flat angles P-C4'-P energy: -53.608 tors. eta vs tors. theta energy: -75.779 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -918.537553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.537553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.563259 (E_RNA) where: Base-Base interactions energy: -633.141 where: short stacking energy: -283.926 Base-Backbone interact. energy: -0.717 local terms energy: -289.705200 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -61.907 flat angles C4'-P-C4' energy: -61.085 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -78.328 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -867.359087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.359087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.730382 (E_RNA) where: Base-Base interactions energy: -588.072 where: short stacking energy: -249.860 Base-Backbone interact. energy: -1.677 local terms energy: -278.981583 where: bonds (distance) C4'-P energy: -61.148 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -61.775 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -65.973 Dist. restrs. and SS energy: 1.371 (S_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: 281 Temperature: 1.250000 Total energy: -808.502395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.502395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.928187 (E_RNA) where: Base-Base interactions energy: -527.589 where: short stacking energy: -227.017 Base-Backbone interact. energy: 2.978 local terms energy: -285.316496 where: bonds (distance) C4'-P energy: -55.822 bonds (distance) P-C4' energy: -70.558 flat angles C4'-P-C4' energy: -68.007 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -62.006 Dist. restrs. and SS energy: 1.426 (S_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: 281 Temperature: 1.300000 Total energy: -800.653262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.653262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.807648 (E_RNA) where: Base-Base interactions energy: -544.429 where: short stacking energy: -227.003 Base-Backbone interact. energy: -2.451 local terms energy: -257.927763 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -59.862 flat angles C4'-P-C4' energy: -56.841 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -57.507 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -805.898720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.898720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.319469 (E_RNA) where: Base-Base interactions energy: -545.144 where: short stacking energy: -242.068 Base-Backbone interact. energy: -1.070 local terms energy: -261.105142 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -78.990 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1261.791885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.791885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.199946 (E_RNA) where: Base-Base interactions energy: -878.629 where: short stacking energy: -355.935 Base-Backbone interact. energy: -2.776 local terms energy: -382.794985 where: bonds (distance) C4'-P energy: -70.776 bonds (distance) P-C4' energy: -69.632 flat angles C4'-P-C4' energy: -81.374 flat angles P-C4'-P energy: -57.899 tors. eta vs tors. theta energy: -103.114 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1136.047963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.047963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.786919 (E_RNA) where: Base-Base interactions energy: -773.406 where: short stacking energy: -334.266 Base-Backbone interact. energy: -0.329 local terms energy: -369.051303 where: bonds (distance) C4'-P energy: -58.304 bonds (distance) P-C4' energy: -74.253 flat angles C4'-P-C4' energy: -83.748 flat angles P-C4'-P energy: -51.533 tors. eta vs tors. theta energy: -101.213 Dist. restrs. and SS energy: 6.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1106.501150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.501150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.028879 (E_RNA) where: Base-Base interactions energy: -764.377 where: short stacking energy: -364.484 Base-Backbone interact. energy: -1.840 local terms energy: -344.812129 where: bonds (distance) C4'-P energy: -58.134 bonds (distance) P-C4' energy: -59.845 flat angles C4'-P-C4' energy: -70.004 flat angles P-C4'-P energy: -47.118 tors. eta vs tors. theta energy: -109.712 Dist. restrs. and SS energy: 4.528 (S_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: 282 Temperature: 1.050000 Total energy: -1112.711762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.711762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.063845 (E_RNA) where: Base-Base interactions energy: -763.584 where: short stacking energy: -311.540 Base-Backbone interact. energy: 0.154 local terms energy: -350.633947 where: bonds (distance) C4'-P energy: -60.099 bonds (distance) P-C4' energy: -67.772 flat angles C4'-P-C4' energy: -77.605 flat angles P-C4'-P energy: -56.782 tors. eta vs tors. theta energy: -88.375 Dist. restrs. and SS energy: 1.352 (S_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: 282 Temperature: 1.100000 Total energy: -992.669617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.669617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.717273 (E_RNA) where: Base-Base interactions energy: -669.916 where: short stacking energy: -263.994 Base-Backbone interact. energy: -2.234 local terms energy: -322.567813 where: bonds (distance) C4'-P energy: -57.460 bonds (distance) P-C4' energy: -71.670 flat angles C4'-P-C4' energy: -76.436 flat angles P-C4'-P energy: -42.482 tors. eta vs tors. theta energy: -74.519 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -930.554466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.554466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.294881 (E_RNA) where: Base-Base interactions energy: -632.551 where: short stacking energy: -277.519 Base-Backbone interact. energy: -1.269 local terms energy: -297.475373 where: bonds (distance) C4'-P energy: -59.245 bonds (distance) P-C4' energy: -63.287 flat angles C4'-P-C4' energy: -69.298 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -66.713 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -865.630761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.630761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.521805 (E_RNA) where: Base-Base interactions energy: -586.796 where: short stacking energy: -242.911 Base-Backbone interact. energy: -0.774 local terms energy: -279.952475 where: bonds (distance) C4'-P energy: -53.986 bonds (distance) P-C4' energy: -62.598 flat angles C4'-P-C4' energy: -65.889 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -57.745 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -828.097754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.097754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.080591 (E_RNA) where: Base-Base interactions energy: -551.242 where: short stacking energy: -236.824 Base-Backbone interact. energy: 0.346 local terms energy: -280.184725 where: bonds (distance) C4'-P energy: -54.153 bonds (distance) P-C4' energy: -62.199 flat angles C4'-P-C4' energy: -66.896 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -60.146 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -832.338875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.338875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.538168 (E_RNA) where: Base-Base interactions energy: -559.666 where: short stacking energy: -237.116 Base-Backbone interact. energy: 1.323 local terms energy: -276.195263 where: bonds (distance) C4'-P energy: -53.847 bonds (distance) P-C4' energy: -51.893 flat angles C4'-P-C4' energy: -71.227 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -64.508 Dist. restrs. and SS energy: 2.199 (S_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: 282 Temperature: 1.350000 Total energy: -753.476339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.476339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.861471 (E_RNA) where: Base-Base interactions energy: -501.735 where: short stacking energy: -203.782 Base-Backbone interact. energy: 3.956 local terms energy: -257.082767 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -60.226 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -59.369 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1246.405775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.405775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.089284 (E_RNA) where: Base-Base interactions energy: -874.673 where: short stacking energy: -366.220 Base-Backbone interact. energy: -1.502 local terms energy: -370.913862 where: bonds (distance) C4'-P energy: -66.774 bonds (distance) P-C4' energy: -68.326 flat angles C4'-P-C4' energy: -79.120 flat angles P-C4'-P energy: -50.354 tors. eta vs tors. theta energy: -106.339 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1156.673325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.673325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.686498 (E_RNA) where: Base-Base interactions energy: -797.699 where: short stacking energy: -351.594 Base-Backbone interact. energy: 3.133 local terms energy: -364.120589 where: bonds (distance) C4'-P energy: -67.704 bonds (distance) P-C4' energy: -66.993 flat angles C4'-P-C4' energy: -72.506 flat angles P-C4'-P energy: -50.792 tors. eta vs tors. theta energy: -106.126 Dist. restrs. and SS energy: 2.013 (S_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: 283 Temperature: 1.000000 Total energy: -1086.700821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.700821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.577688 (E_RNA) where: Base-Base interactions energy: -739.682 where: short stacking energy: -325.472 Base-Backbone interact. energy: -1.387 local terms energy: -346.509637 where: bonds (distance) C4'-P energy: -60.074 bonds (distance) P-C4' energy: -64.449 flat angles C4'-P-C4' energy: -75.050 flat angles P-C4'-P energy: -54.380 tors. eta vs tors. theta energy: -92.557 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1111.766204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.766204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.972877 (E_RNA) where: Base-Base interactions energy: -772.991 where: short stacking energy: -315.673 Base-Backbone interact. energy: -2.360 local terms energy: -339.621803 where: bonds (distance) C4'-P energy: -62.444 bonds (distance) P-C4' energy: -69.700 flat angles C4'-P-C4' energy: -76.909 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -89.530 Dist. restrs. and SS energy: 3.207 (S_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: 283 Temperature: 1.100000 Total energy: -1000.031386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.031386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.647691 (E_RNA) where: Base-Base interactions energy: -681.095 where: short stacking energy: -273.089 Base-Backbone interact. energy: -1.939 local terms energy: -320.613921 where: bonds (distance) C4'-P energy: -68.661 bonds (distance) P-C4' energy: -62.741 flat angles C4'-P-C4' energy: -67.438 flat angles P-C4'-P energy: -44.623 tors. eta vs tors. theta energy: -77.151 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -908.590070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.590070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.479299 (E_RNA) where: Base-Base interactions energy: -595.170 where: short stacking energy: -267.097 Base-Backbone interact. energy: -1.094 local terms energy: -314.215310 where: bonds (distance) C4'-P energy: -63.755 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -67.785 flat angles P-C4'-P energy: -52.296 tors. eta vs tors. theta energy: -74.831 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -883.990763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.990763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.876256 (E_RNA) where: Base-Base interactions energy: -595.073 where: short stacking energy: -263.909 Base-Backbone interact. energy: -0.634 local terms energy: -290.170109 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -59.972 flat angles C4'-P-C4' energy: -60.211 flat angles P-C4'-P energy: -47.075 tors. eta vs tors. theta energy: -66.026 Dist. restrs. and SS energy: 1.885 (S_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: 283 Temperature: 1.250000 Total energy: -808.024708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.024708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.532833 (E_RNA) where: Base-Base interactions energy: -553.274 where: short stacking energy: -246.042 Base-Backbone interact. energy: -0.852 local terms energy: -254.407094 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -51.442 flat angles C4'-P-C4' energy: -67.556 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -57.560 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -820.753932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.753932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.494589 (E_RNA) where: Base-Base interactions energy: -560.397 where: short stacking energy: -216.388 Base-Backbone interact. energy: -1.261 local terms energy: -264.836646 where: bonds (distance) C4'-P energy: -62.352 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -64.368 Dist. restrs. and SS energy: 5.741 (S_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: 283 Temperature: 1.350000 Total energy: -763.956735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.956735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.279350 (E_RNA) where: Base-Base interactions energy: -523.625 where: short stacking energy: -224.455 Base-Backbone interact. energy: 3.343 local terms energy: -244.997072 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -55.522 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1255.717687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.717687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.933543 (E_RNA) where: Base-Base interactions energy: -880.301 where: short stacking energy: -364.538 Base-Backbone interact. energy: -1.723 local terms energy: -374.909785 where: bonds (distance) C4'-P energy: -63.826 bonds (distance) P-C4' energy: -73.171 flat angles C4'-P-C4' energy: -71.084 flat angles P-C4'-P energy: -60.137 tors. eta vs tors. theta energy: -106.693 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1160.279817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.279817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.584072 (E_RNA) where: Base-Base interactions energy: -790.402 where: short stacking energy: -345.784 Base-Backbone interact. energy: -2.190 local terms energy: -370.992388 where: bonds (distance) C4'-P energy: -65.318 bonds (distance) P-C4' energy: -72.409 flat angles C4'-P-C4' energy: -70.976 flat angles P-C4'-P energy: -58.252 tors. eta vs tors. theta energy: -104.037 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1135.381926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.381926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.608583 (E_RNA) where: Base-Base interactions energy: -800.922 where: short stacking energy: -333.687 Base-Backbone interact. energy: 0.222 local terms energy: -336.908964 where: bonds (distance) C4'-P energy: -56.226 bonds (distance) P-C4' energy: -63.615 flat angles C4'-P-C4' energy: -77.063 flat angles P-C4'-P energy: -46.450 tors. eta vs tors. theta energy: -93.555 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1104.398070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.398070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.762113 (E_RNA) where: Base-Base interactions energy: -761.694 where: short stacking energy: -330.193 Base-Backbone interact. energy: -2.702 local terms energy: -341.366223 where: bonds (distance) C4'-P energy: -62.611 bonds (distance) P-C4' energy: -62.329 flat angles C4'-P-C4' energy: -73.953 flat angles P-C4'-P energy: -45.461 tors. eta vs tors. theta energy: -97.012 Dist. restrs. and SS energy: 1.364 (S_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: 284 Temperature: 1.100000 Total energy: -968.740347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.740347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.949269 (E_RNA) where: Base-Base interactions energy: -659.164 where: short stacking energy: -278.442 Base-Backbone interact. energy: -1.920 local terms energy: -312.865566 where: bonds (distance) C4'-P energy: -72.785 bonds (distance) P-C4' energy: -57.378 flat angles C4'-P-C4' energy: -66.402 flat angles P-C4'-P energy: -42.988 tors. eta vs tors. theta energy: -73.313 Dist. restrs. and SS energy: 5.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -891.372107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.372107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.448997 (E_RNA) where: Base-Base interactions energy: -621.020 where: short stacking energy: -271.615 Base-Backbone interact. energy: -1.369 local terms energy: -271.059455 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -66.853 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -65.720 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -887.387970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.387970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.196730 (E_RNA) where: Base-Base interactions energy: -596.169 where: short stacking energy: -246.456 Base-Backbone interact. energy: -1.495 local terms energy: -290.532877 where: bonds (distance) C4'-P energy: -56.773 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -65.627 flat angles P-C4'-P energy: -49.619 tors. eta vs tors. theta energy: -67.876 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -825.019966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.019966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.449559 (E_RNA) where: Base-Base interactions energy: -540.057 where: short stacking energy: -215.779 Base-Backbone interact. energy: -2.069 local terms energy: -284.324361 where: bonds (distance) C4'-P energy: -63.822 bonds (distance) P-C4' energy: -61.726 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -47.731 tors. eta vs tors. theta energy: -60.474 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -818.820089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.820089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.963310 (E_RNA) where: Base-Base interactions energy: -561.839 where: short stacking energy: -246.013 Base-Backbone interact. energy: -1.420 local terms energy: -258.704257 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -60.184 flat angles C4'-P-C4' energy: -61.430 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -66.007 Dist. restrs. and SS energy: 3.143 (S_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: 284 Temperature: 1.350000 Total energy: -751.081377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.081377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.088491 (E_RNA) where: Base-Base interactions energy: -479.497 where: short stacking energy: -203.056 Base-Backbone interact. energy: -0.745 local terms energy: -271.845806 where: bonds (distance) C4'-P energy: -56.789 bonds (distance) P-C4' energy: -65.169 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -58.049 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1252.017609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.017609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.824318 (E_RNA) where: Base-Base interactions energy: -865.757 where: short stacking energy: -357.552 Base-Backbone interact. energy: -1.458 local terms energy: -388.608552 where: bonds (distance) C4'-P energy: -75.552 bonds (distance) P-C4' energy: -67.982 flat angles C4'-P-C4' energy: -84.155 flat angles P-C4'-P energy: -54.182 tors. eta vs tors. theta energy: -106.738 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1168.853288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.853288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.759112 (E_RNA) where: Base-Base interactions energy: -813.660 where: short stacking energy: -325.072 Base-Backbone interact. energy: 0.521 local terms energy: -356.619605 where: bonds (distance) C4'-P energy: -68.809 bonds (distance) P-C4' energy: -69.428 flat angles C4'-P-C4' energy: -71.138 flat angles P-C4'-P energy: -55.113 tors. eta vs tors. theta energy: -92.132 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1105.583887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.583887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.516684 (E_RNA) where: Base-Base interactions energy: -764.318 where: short stacking energy: -331.937 Base-Backbone interact. energy: -0.132 local terms energy: -348.066238 where: bonds (distance) C4'-P energy: -62.542 bonds (distance) P-C4' energy: -59.187 flat angles C4'-P-C4' energy: -73.421 flat angles P-C4'-P energy: -54.278 tors. eta vs tors. theta energy: -98.639 Dist. restrs. and SS energy: 6.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1043.069579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.069579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.433352 (E_RNA) where: Base-Base interactions energy: -727.520 where: short stacking energy: -309.396 Base-Backbone interact. energy: -0.333 local terms energy: -316.580204 where: bonds (distance) C4'-P energy: -55.130 bonds (distance) P-C4' energy: -57.424 flat angles C4'-P-C4' energy: -71.311 flat angles P-C4'-P energy: -46.792 tors. eta vs tors. theta energy: -85.923 Dist. restrs. and SS energy: 1.364 (S_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: 285 Temperature: 1.100000 Total energy: -964.006831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.006831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.771595 (E_RNA) where: Base-Base interactions energy: -665.963 where: short stacking energy: -276.167 Base-Backbone interact. energy: 1.374 local terms energy: -301.182920 where: bonds (distance) C4'-P energy: -58.445 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -73.620 flat angles P-C4'-P energy: -49.394 tors. eta vs tors. theta energy: -72.022 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -912.192790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.192790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.804064 (E_RNA) where: Base-Base interactions energy: -592.906 where: short stacking energy: -252.357 Base-Backbone interact. energy: -1.659 local terms energy: -318.239090 where: bonds (distance) C4'-P energy: -65.086 bonds (distance) P-C4' energy: -72.773 flat angles C4'-P-C4' energy: -66.381 flat angles P-C4'-P energy: -46.168 tors. eta vs tors. theta energy: -67.832 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -886.412781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.412781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.831927 (E_RNA) where: Base-Base interactions energy: -604.515 where: short stacking energy: -235.429 Base-Backbone interact. energy: 0.738 local terms energy: -285.054414 where: bonds (distance) C4'-P energy: -62.940 bonds (distance) P-C4' energy: -56.305 flat angles C4'-P-C4' energy: -63.547 flat angles P-C4'-P energy: -44.431 tors. eta vs tors. theta energy: -57.832 Dist. restrs. and SS energy: 2.419 (S_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: 285 Temperature: 1.250000 Total energy: -824.469020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.469020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.978650 (E_RNA) where: Base-Base interactions energy: -565.986 where: short stacking energy: -240.651 Base-Backbone interact. energy: 2.056 local terms energy: -264.048677 where: bonds (distance) C4'-P energy: -50.305 bonds (distance) P-C4' energy: -70.367 flat angles C4'-P-C4' energy: -59.866 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -772.858788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.858788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.577501 (E_RNA) where: Base-Base interactions energy: -498.314 where: short stacking energy: -229.451 Base-Backbone interact. energy: -0.703 local terms energy: -277.560200 where: bonds (distance) C4'-P energy: -61.521 bonds (distance) P-C4' energy: -65.978 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -44.711 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 3.719 (S_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: 285 Temperature: 1.350000 Total energy: -723.927041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.927041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.771209 (E_RNA) where: Base-Base interactions energy: -484.907 where: short stacking energy: -199.261 Base-Backbone interact. energy: 5.425 local terms energy: -246.289593 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -63.403 flat angles C4'-P-C4' energy: -58.866 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1252.757415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.757415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.784740 (E_RNA) where: Base-Base interactions energy: -865.823 where: short stacking energy: -346.643 Base-Backbone interact. energy: 1.704 local terms energy: -394.664976 where: bonds (distance) C4'-P energy: -72.357 bonds (distance) P-C4' energy: -72.288 flat angles C4'-P-C4' energy: -79.877 flat angles P-C4'-P energy: -63.085 tors. eta vs tors. theta energy: -107.058 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1174.021092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.021092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.348769 (E_RNA) where: Base-Base interactions energy: -813.586 where: short stacking energy: -330.295 Base-Backbone interact. energy: -0.238 local terms energy: -360.524631 where: bonds (distance) C4'-P energy: -72.674 bonds (distance) P-C4' energy: -63.186 flat angles C4'-P-C4' energy: -73.783 flat angles P-C4'-P energy: -54.314 tors. eta vs tors. theta energy: -96.567 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1110.400126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.400126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.872820 (E_RNA) where: Base-Base interactions energy: -774.509 where: short stacking energy: -328.664 Base-Backbone interact. energy: -2.159 local terms energy: -336.205375 where: bonds (distance) C4'-P energy: -65.654 bonds (distance) P-C4' energy: -55.769 flat angles C4'-P-C4' energy: -73.200 flat angles P-C4'-P energy: -45.199 tors. eta vs tors. theta energy: -96.384 Dist. restrs. and SS energy: 2.473 (S_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: 286 Temperature: 1.050000 Total energy: -1009.609379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.609379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.413758 (E_RNA) where: Base-Base interactions energy: -688.744 where: short stacking energy: -304.057 Base-Backbone interact. energy: -1.745 local terms energy: -320.924947 where: bonds (distance) C4'-P energy: -62.207 bonds (distance) P-C4' energy: -57.654 flat angles C4'-P-C4' energy: -65.649 flat angles P-C4'-P energy: -48.581 tors. eta vs tors. theta energy: -86.834 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1007.742134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.742134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.168500 (E_RNA) where: Base-Base interactions energy: -696.659 where: short stacking energy: -273.861 Base-Backbone interact. energy: -1.615 local terms energy: -310.893963 where: bonds (distance) C4'-P energy: -56.767 bonds (distance) P-C4' energy: -60.851 flat angles C4'-P-C4' energy: -71.600 flat angles P-C4'-P energy: -47.633 tors. eta vs tors. theta energy: -74.043 Dist. restrs. and SS energy: 1.426 (S_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: 286 Temperature: 1.150000 Total energy: -943.071023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.071023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.691956 (E_RNA) where: Base-Base interactions energy: -623.944 where: short stacking energy: -266.622 Base-Backbone interact. energy: -0.924 local terms energy: -318.824473 where: bonds (distance) C4'-P energy: -53.843 bonds (distance) P-C4' energy: -60.186 flat angles C4'-P-C4' energy: -76.876 flat angles P-C4'-P energy: -44.222 tors. eta vs tors. theta energy: -83.697 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -898.114008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.114008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.912046 (E_RNA) where: Base-Base interactions energy: -598.697 where: short stacking energy: -287.567 Base-Backbone interact. energy: -1.291 local terms energy: -303.923658 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -64.849 flat angles C4'-P-C4' energy: -65.977 flat angles P-C4'-P energy: -43.140 tors. eta vs tors. theta energy: -82.530 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -821.715714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.715714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.292727 (E_RNA) where: Base-Base interactions energy: -547.685 where: short stacking energy: -212.082 Base-Backbone interact. energy: -1.294 local terms energy: -273.313996 where: bonds (distance) C4'-P energy: -57.270 bonds (distance) P-C4' energy: -64.267 flat angles C4'-P-C4' energy: -68.102 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -783.756223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.756223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.408485 (E_RNA) where: Base-Base interactions energy: -547.852 where: short stacking energy: -215.123 Base-Backbone interact. energy: 1.781 local terms energy: -239.337962 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -66.573 flat angles C4'-P-C4' energy: -64.131 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -743.150022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.150022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.856263 (E_RNA) where: Base-Base interactions energy: -512.351 where: short stacking energy: -226.720 Base-Backbone interact. energy: 2.416 local terms energy: -234.921228 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -59.465 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1261.905427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.905427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.824199 (E_RNA) where: Base-Base interactions energy: -875.309 where: short stacking energy: -371.440 Base-Backbone interact. energy: -1.328 local terms energy: -392.187913 where: bonds (distance) C4'-P energy: -72.717 bonds (distance) P-C4' energy: -71.770 flat angles C4'-P-C4' energy: -81.947 flat angles P-C4'-P energy: -52.267 tors. eta vs tors. theta energy: -113.487 Dist. restrs. and SS energy: 6.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1167.951694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.951694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.731819 (E_RNA) where: Base-Base interactions energy: -814.747 where: short stacking energy: -332.031 Base-Backbone interact. energy: -1.380 local terms energy: -353.604787 where: bonds (distance) C4'-P energy: -62.472 bonds (distance) P-C4' energy: -64.242 flat angles C4'-P-C4' energy: -76.605 flat angles P-C4'-P energy: -53.390 tors. eta vs tors. theta energy: -96.896 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1127.307229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.307229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.521622 (E_RNA) where: Base-Base interactions energy: -764.996 where: short stacking energy: -322.788 Base-Backbone interact. energy: -0.395 local terms energy: -363.130948 where: bonds (distance) C4'-P energy: -65.108 bonds (distance) P-C4' energy: -71.935 flat angles C4'-P-C4' energy: -74.107 flat angles P-C4'-P energy: -57.133 tors. eta vs tors. theta energy: -94.848 Dist. restrs. and SS energy: 1.214 (S_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: 287 Temperature: 1.050000 Total energy: -1012.678016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.678016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.788544 (E_RNA) where: Base-Base interactions energy: -696.015 where: short stacking energy: -289.695 Base-Backbone interact. energy: -0.658 local terms energy: -317.115660 where: bonds (distance) C4'-P energy: -61.836 bonds (distance) P-C4' energy: -55.850 flat angles C4'-P-C4' energy: -73.224 flat angles P-C4'-P energy: -49.560 tors. eta vs tors. theta energy: -76.645 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1000.618764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.618764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.137305 (E_RNA) where: Base-Base interactions energy: -686.704 where: short stacking energy: -295.234 Base-Backbone interact. energy: 0.162 local terms energy: -315.595827 where: bonds (distance) C4'-P energy: -67.036 bonds (distance) P-C4' energy: -61.459 flat angles C4'-P-C4' energy: -63.233 flat angles P-C4'-P energy: -42.170 tors. eta vs tors. theta energy: -81.698 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -923.254900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.254900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.966898 (E_RNA) where: Base-Base interactions energy: -611.555 where: short stacking energy: -293.611 Base-Backbone interact. energy: -0.664 local terms energy: -311.747572 where: bonds (distance) C4'-P energy: -65.767 bonds (distance) P-C4' energy: -62.005 flat angles C4'-P-C4' energy: -52.507 flat angles P-C4'-P energy: -52.029 tors. eta vs tors. theta energy: -79.440 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -881.750690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.750690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.541643 (E_RNA) where: Base-Base interactions energy: -582.553 where: short stacking energy: -274.943 Base-Backbone interact. energy: -2.919 local terms energy: -302.069613 where: bonds (distance) C4'-P energy: -61.370 bonds (distance) P-C4' energy: -51.136 flat angles C4'-P-C4' energy: -62.036 flat angles P-C4'-P energy: -48.164 tors. eta vs tors. theta energy: -79.363 Dist. restrs. and SS energy: 5.791 (S_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: 287 Temperature: 1.250000 Total energy: -792.838544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.838544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.726498 (E_RNA) where: Base-Base interactions energy: -531.655 where: short stacking energy: -221.965 Base-Backbone interact. energy: -2.486 local terms energy: -259.585088 where: bonds (distance) C4'-P energy: -57.081 bonds (distance) P-C4' energy: -59.832 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -37.706 tors. eta vs tors. theta energy: -52.440 Dist. restrs. and SS energy: 0.888 (S_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: 287 Temperature: 1.300000 Total energy: -784.930353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.930353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.586299 (E_RNA) where: Base-Base interactions energy: -525.117 where: short stacking energy: -226.901 Base-Backbone interact. energy: -1.688 local terms energy: -260.781353 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -72.412 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -748.582480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.582480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.231513 (E_RNA) where: Base-Base interactions energy: -492.956 where: short stacking energy: -209.966 Base-Backbone interact. energy: -0.210 local terms energy: -256.065240 where: bonds (distance) C4'-P energy: -61.141 bonds (distance) P-C4' energy: -55.482 flat angles C4'-P-C4' energy: -61.823 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -52.769 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1252.198952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.198952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.195363 (E_RNA) where: Base-Base interactions energy: -865.521 where: short stacking energy: -354.200 Base-Backbone interact. energy: -3.147 local terms energy: -384.527378 where: bonds (distance) C4'-P energy: -70.695 bonds (distance) P-C4' energy: -69.607 flat angles C4'-P-C4' energy: -83.813 flat angles P-C4'-P energy: -53.822 tors. eta vs tors. theta energy: -106.591 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1150.183301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.183301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.293545 (E_RNA) where: Base-Base interactions energy: -792.568 where: short stacking energy: -337.624 Base-Backbone interact. energy: -0.341 local terms energy: -358.384055 where: bonds (distance) C4'-P energy: -71.203 bonds (distance) P-C4' energy: -64.351 flat angles C4'-P-C4' energy: -80.477 flat angles P-C4'-P energy: -44.418 tors. eta vs tors. theta energy: -97.935 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1124.360809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.360809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.663509 (E_RNA) where: Base-Base interactions energy: -784.673 where: short stacking energy: -347.537 Base-Backbone interact. energy: -0.342 local terms energy: -341.648365 where: bonds (distance) C4'-P energy: -61.462 bonds (distance) P-C4' energy: -58.547 flat angles C4'-P-C4' energy: -67.526 flat angles P-C4'-P energy: -49.305 tors. eta vs tors. theta energy: -104.809 Dist. restrs. and SS energy: 2.303 (S_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: 288 Temperature: 1.050000 Total energy: -1045.429738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.429738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.602875 (E_RNA) where: Base-Base interactions energy: -720.739 where: short stacking energy: -296.325 Base-Backbone interact. energy: -1.985 local terms energy: -324.878782 where: bonds (distance) C4'-P energy: -73.084 bonds (distance) P-C4' energy: -69.123 flat angles C4'-P-C4' energy: -61.118 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -85.365 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1023.740264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.740264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.276580 (E_RNA) where: Base-Base interactions energy: -712.844 where: short stacking energy: -310.527 Base-Backbone interact. energy: -1.791 local terms energy: -310.642123 where: bonds (distance) C4'-P energy: -62.851 bonds (distance) P-C4' energy: -52.148 flat angles C4'-P-C4' energy: -75.927 flat angles P-C4'-P energy: -39.911 tors. eta vs tors. theta energy: -79.805 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -925.528649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.528649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.141497 (E_RNA) where: Base-Base interactions energy: -596.327 where: short stacking energy: -257.068 Base-Backbone interact. energy: -0.584 local terms energy: -331.230932 where: bonds (distance) C4'-P energy: -72.975 bonds (distance) P-C4' energy: -60.728 flat angles C4'-P-C4' energy: -73.198 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -80.718 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -886.638095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.638095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.511122 (E_RNA) where: Base-Base interactions energy: -573.260 where: short stacking energy: -265.269 Base-Backbone interact. energy: 0.099 local terms energy: -315.350406 where: bonds (distance) C4'-P energy: -60.690 bonds (distance) P-C4' energy: -73.391 flat angles C4'-P-C4' energy: -61.564 flat angles P-C4'-P energy: -47.730 tors. eta vs tors. theta energy: -71.975 Dist. restrs. and SS energy: 1.873 (S_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: 288 Temperature: 1.250000 Total energy: -829.808566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.808566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.585980 (E_RNA) where: Base-Base interactions energy: -555.852 where: short stacking energy: -234.652 Base-Backbone interact. energy: -0.381 local terms energy: -274.353000 where: bonds (distance) C4'-P energy: -57.299 bonds (distance) P-C4' energy: -58.925 flat angles C4'-P-C4' energy: -55.456 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -66.040 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. 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: -780.824934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.824934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.120897 (E_RNA) where: Base-Base interactions energy: -507.706 where: short stacking energy: -234.392 Base-Backbone interact. energy: -0.960 local terms energy: -274.455057 where: bonds (distance) C4'-P energy: -55.941 bonds (distance) P-C4' energy: -62.568 flat angles C4'-P-C4' energy: -61.341 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -60.942 Dist. restrs. and SS energy: 2.296 (S_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: 288 Temperature: 1.350000 Total energy: -774.485915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.485915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.457015 (E_RNA) where: Base-Base interactions energy: -523.696 where: short stacking energy: -202.200 Base-Backbone interact. energy: -0.632 local terms energy: -251.128641 where: bonds (distance) C4'-P energy: -57.679 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1248.480865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.480865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.970576 (E_RNA) where: Base-Base interactions energy: -872.026 where: short stacking energy: -363.677 Base-Backbone interact. energy: 0.395 local terms energy: -377.339634 where: bonds (distance) C4'-P energy: -68.363 bonds (distance) P-C4' energy: -70.094 flat angles C4'-P-C4' energy: -80.069 flat angles P-C4'-P energy: -48.326 tors. eta vs tors. theta energy: -110.488 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1136.560488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.560488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.672792 (E_RNA) where: Base-Base interactions energy: -780.011 where: short stacking energy: -351.734 Base-Backbone interact. energy: -0.907 local terms energy: -360.754716 where: bonds (distance) C4'-P energy: -69.362 bonds (distance) P-C4' energy: -72.275 flat angles C4'-P-C4' energy: -71.413 flat angles P-C4'-P energy: -47.497 tors. eta vs tors. theta energy: -100.208 Dist. restrs. and SS energy: 5.112 (S_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: 289 Temperature: 1.000000 Total energy: -1131.545512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.545512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.349429 (E_RNA) where: Base-Base interactions energy: -797.363 where: short stacking energy: -330.340 Base-Backbone interact. energy: 2.086 local terms energy: -337.073206 where: bonds (distance) C4'-P energy: -60.509 bonds (distance) P-C4' energy: -55.953 flat angles C4'-P-C4' energy: -74.398 flat angles P-C4'-P energy: -49.411 tors. eta vs tors. theta energy: -96.802 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1068.636350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.636350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.843007 (E_RNA) where: Base-Base interactions energy: -726.826 where: short stacking energy: -289.215 Base-Backbone interact. energy: -1.484 local terms energy: -341.533071 where: bonds (distance) C4'-P energy: -63.042 bonds (distance) P-C4' energy: -66.088 flat angles C4'-P-C4' energy: -76.639 flat angles P-C4'-P energy: -48.928 tors. eta vs tors. theta energy: -86.836 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1016.069198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.069198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.405392 (E_RNA) where: Base-Base interactions energy: -698.300 where: short stacking energy: -276.354 Base-Backbone interact. energy: -1.295 local terms energy: -317.811212 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -67.906 flat angles C4'-P-C4' energy: -65.381 flat angles P-C4'-P energy: -50.855 tors. eta vs tors. theta energy: -78.284 Dist. restrs. and SS energy: 1.336 (S_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: 289 Temperature: 1.150000 Total energy: -955.717085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.717085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.346410 (E_RNA) where: Base-Base interactions energy: -644.391 where: short stacking energy: -289.221 Base-Backbone interact. energy: -0.806 local terms energy: -312.148954 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -66.811 flat angles C4'-P-C4' energy: -64.007 flat angles P-C4'-P energy: -47.112 tors. eta vs tors. theta energy: -84.836 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -884.638360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.638360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.871966 (E_RNA) where: Base-Base interactions energy: -591.127 where: short stacking energy: -258.950 Base-Backbone interact. energy: -1.534 local terms energy: -293.210802 where: bonds (distance) C4'-P energy: -58.333 bonds (distance) P-C4' energy: -57.487 flat angles C4'-P-C4' energy: -64.841 flat angles P-C4'-P energy: -41.537 tors. eta vs tors. theta energy: -71.012 Dist. restrs. and SS energy: 1.234 (S_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: 289 Temperature: 1.250000 Total energy: -804.477134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.477134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.197697 (E_RNA) where: Base-Base interactions energy: -545.607 where: short stacking energy: -243.054 Base-Backbone interact. energy: -0.952 local terms energy: -258.638625 where: bonds (distance) C4'-P energy: -54.612 bonds (distance) P-C4' energy: -52.102 flat angles C4'-P-C4' energy: -56.730 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -60.783 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -775.791440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.791440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.353279 (E_RNA) where: Base-Base interactions energy: -533.974 where: short stacking energy: -221.753 Base-Backbone interact. energy: -1.869 local terms energy: -243.510901 where: bonds (distance) C4'-P energy: -53.184 bonds (distance) P-C4' energy: -58.645 flat angles C4'-P-C4' energy: -58.027 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 3.562 (S_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: 289 Temperature: 1.350000 Total energy: -767.876634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.876634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.412986 (E_RNA) where: Base-Base interactions energy: -505.281 where: short stacking energy: -230.273 Base-Backbone interact. energy: -1.742 local terms energy: -263.390262 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -64.827 flat angles C4'-P-C4' energy: -56.849 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -65.571 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1249.560280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.560280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.535782 (E_RNA) where: Base-Base interactions energy: -874.227 where: short stacking energy: -351.192 Base-Backbone interact. energy: -0.932 local terms energy: -375.377090 where: bonds (distance) C4'-P energy: -70.490 bonds (distance) P-C4' energy: -74.620 flat angles C4'-P-C4' energy: -73.041 flat angles P-C4'-P energy: -50.644 tors. eta vs tors. theta energy: -106.582 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1154.995561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.995561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.840696 (E_RNA) where: Base-Base interactions energy: -778.908 where: short stacking energy: -355.176 Base-Backbone interact. energy: -0.534 local terms energy: -380.399143 where: bonds (distance) C4'-P energy: -73.561 bonds (distance) P-C4' energy: -66.076 flat angles C4'-P-C4' energy: -79.969 flat angles P-C4'-P energy: -50.597 tors. eta vs tors. theta energy: -110.196 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1146.386913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.386913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.146896 (E_RNA) where: Base-Base interactions energy: -798.224 where: short stacking energy: -342.293 Base-Backbone interact. energy: -0.697 local terms energy: -350.225145 where: bonds (distance) C4'-P energy: -57.081 bonds (distance) P-C4' energy: -68.540 flat angles C4'-P-C4' energy: -73.468 flat angles P-C4'-P energy: -49.445 tors. eta vs tors. theta energy: -101.692 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1053.954102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.954102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.911413 (E_RNA) where: Base-Base interactions energy: -735.920 where: short stacking energy: -298.020 Base-Backbone interact. energy: -1.074 local terms energy: -317.917458 where: bonds (distance) C4'-P energy: -59.608 bonds (distance) P-C4' energy: -64.619 flat angles C4'-P-C4' energy: -62.331 flat angles P-C4'-P energy: -45.932 tors. eta vs tors. theta energy: -85.428 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -975.159660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.159660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.715520 (E_RNA) where: Base-Base interactions energy: -653.829 where: short stacking energy: -313.288 Base-Backbone interact. energy: -1.016 local terms energy: -323.870730 where: bonds (distance) C4'-P energy: -57.806 bonds (distance) P-C4' energy: -56.244 flat angles C4'-P-C4' energy: -77.247 flat angles P-C4'-P energy: -43.251 tors. eta vs tors. theta energy: -89.322 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1000.161947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.161947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.762343 (E_RNA) where: Base-Base interactions energy: -679.772 where: short stacking energy: -278.985 Base-Backbone interact. energy: 1.985 local terms energy: -323.976005 where: bonds (distance) C4'-P energy: -56.884 bonds (distance) P-C4' energy: -66.887 flat angles C4'-P-C4' energy: -69.492 flat angles P-C4'-P energy: -48.204 tors. eta vs tors. theta energy: -82.510 Dist. restrs. and SS energy: 1.600 (S_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: 290 Temperature: 1.200000 Total energy: -833.278973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.278973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.213911 (E_RNA) where: Base-Base interactions energy: -557.466 where: short stacking energy: -226.007 Base-Backbone interact. energy: 1.008 local terms energy: -277.756194 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -62.386 flat angles C4'-P-C4' energy: -57.297 flat angles P-C4'-P energy: -48.181 tors. eta vs tors. theta energy: -58.552 Dist. restrs. and SS energy: 0.935 (S_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: -852.138684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.138684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.925469 (E_RNA) where: Base-Base interactions energy: -570.305 where: short stacking energy: -248.746 Base-Backbone interact. energy: -1.954 local terms energy: -282.666130 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -60.308 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -50.297 tors. eta vs tors. theta energy: -67.871 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -825.629137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.629137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.173233 (E_RNA) where: Base-Base interactions energy: -544.434 where: short stacking energy: -232.102 Base-Backbone interact. energy: -1.445 local terms energy: -282.294948 where: bonds (distance) C4'-P energy: -57.340 bonds (distance) P-C4' energy: -62.789 flat angles C4'-P-C4' energy: -67.284 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -55.185 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -731.298273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.298273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.621232 (E_RNA) where: Base-Base interactions energy: -488.054 where: short stacking energy: -188.374 Base-Backbone interact. energy: -0.550 local terms energy: -243.016399 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -63.992 flat angles C4'-P-C4' energy: -59.109 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1253.625930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.625930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.757440 (E_RNA) where: Base-Base interactions energy: -876.075 where: short stacking energy: -352.605 Base-Backbone interact. energy: 0.751 local terms energy: -379.433571 where: bonds (distance) C4'-P energy: -69.852 bonds (distance) P-C4' energy: -76.200 flat angles C4'-P-C4' energy: -76.868 flat angles P-C4'-P energy: -54.772 tors. eta vs tors. theta energy: -101.741 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1179.127879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.127879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.297642 (E_RNA) where: Base-Base interactions energy: -812.586 where: short stacking energy: -332.413 Base-Backbone interact. energy: -1.071 local terms energy: -367.640552 where: bonds (distance) C4'-P energy: -62.141 bonds (distance) P-C4' energy: -75.602 flat angles C4'-P-C4' energy: -73.555 flat angles P-C4'-P energy: -57.026 tors. eta vs tors. theta energy: -99.318 Dist. restrs. and SS energy: 2.170 (S_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: 291 Temperature: 1.000000 Total energy: -1110.301355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.301355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.647279 (E_RNA) where: Base-Base interactions energy: -779.224 where: short stacking energy: -328.409 Base-Backbone interact. energy: -0.824 local terms energy: -332.599074 where: bonds (distance) C4'-P energy: -60.488 bonds (distance) P-C4' energy: -60.915 flat angles C4'-P-C4' energy: -72.815 flat angles P-C4'-P energy: -49.582 tors. eta vs tors. theta energy: -88.798 Dist. restrs. and SS energy: 2.346 (S_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: 291 Temperature: 1.050000 Total energy: -1081.185988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.185988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.226675 (E_RNA) where: Base-Base interactions energy: -754.807 where: short stacking energy: -309.615 Base-Backbone interact. energy: -4.921 local terms energy: -322.498799 where: bonds (distance) C4'-P energy: -66.156 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -72.779 flat angles P-C4'-P energy: -46.263 tors. eta vs tors. theta energy: -92.599 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -972.326094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.326094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.237251 (E_RNA) where: Base-Base interactions energy: -669.293 where: short stacking energy: -277.341 Base-Backbone interact. energy: -2.030 local terms energy: -301.913619 where: bonds (distance) C4'-P energy: -55.260 bonds (distance) P-C4' energy: -61.673 flat angles C4'-P-C4' energy: -60.279 flat angles P-C4'-P energy: -49.704 tors. eta vs tors. theta energy: -74.998 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1005.227725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.227725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.128050 (E_RNA) where: Base-Base interactions energy: -687.845 where: short stacking energy: -296.364 Base-Backbone interact. energy: -1.363 local terms energy: -320.920057 where: bonds (distance) C4'-P energy: -72.433 bonds (distance) P-C4' energy: -55.662 flat angles C4'-P-C4' energy: -81.996 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -78.456 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -854.148718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.148718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.859533 (E_RNA) where: Base-Base interactions energy: -570.727 where: short stacking energy: -229.155 Base-Backbone interact. energy: -3.415 local terms energy: -280.718039 where: bonds (distance) C4'-P energy: -67.063 bonds (distance) P-C4' energy: -63.929 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -63.560 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -787.751525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.751525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.615302 (E_RNA) where: Base-Base interactions energy: -517.885 where: short stacking energy: -226.800 Base-Backbone interact. energy: 1.034 local terms energy: -272.765271 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -56.809 flat angles C4'-P-C4' energy: -60.975 flat angles P-C4'-P energy: -47.054 tors. eta vs tors. theta energy: -58.119 Dist. restrs. and SS energy: 1.864 (S_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: 291 Temperature: 1.300000 Total energy: -834.703983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.703983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.139915 (E_RNA) where: Base-Base interactions energy: -566.382 where: short stacking energy: -226.017 Base-Backbone interact. energy: -1.492 local terms energy: -271.265539 where: bonds (distance) C4'-P energy: -55.239 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -73.240 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -59.222 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -738.909105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.909105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.171591 (E_RNA) where: Base-Base interactions energy: -497.402 where: short stacking energy: -192.408 Base-Backbone interact. energy: -0.211 local terms energy: -245.558685 where: bonds (distance) C4'-P energy: -56.273 bonds (distance) P-C4' energy: -56.938 flat angles C4'-P-C4' energy: -59.054 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1271.213368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.213368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.326605 (E_RNA) where: Base-Base interactions energy: -894.598 where: short stacking energy: -358.751 Base-Backbone interact. energy: -0.921 local terms energy: -376.807654 where: bonds (distance) C4'-P energy: -60.988 bonds (distance) P-C4' energy: -76.050 flat angles C4'-P-C4' energy: -84.694 flat angles P-C4'-P energy: -49.971 tors. eta vs tors. theta energy: -105.105 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1176.185537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.185537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.665679 (E_RNA) where: Base-Base interactions energy: -802.334 where: short stacking energy: -344.936 Base-Backbone interact. energy: -0.629 local terms energy: -373.703065 where: bonds (distance) C4'-P energy: -58.092 bonds (distance) P-C4' energy: -74.620 flat angles C4'-P-C4' energy: -71.814 flat angles P-C4'-P energy: -58.687 tors. eta vs tors. theta energy: -110.490 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1132.951921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.951921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.010976 (E_RNA) where: Base-Base interactions energy: -792.294 where: short stacking energy: -319.049 Base-Backbone interact. energy: -1.733 local terms energy: -342.984409 where: bonds (distance) C4'-P energy: -68.326 bonds (distance) P-C4' energy: -63.336 flat angles C4'-P-C4' energy: -70.157 flat angles P-C4'-P energy: -43.655 tors. eta vs tors. theta energy: -97.511 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1066.777269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.777269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.346085 (E_RNA) where: Base-Base interactions energy: -724.507 where: short stacking energy: -314.802 Base-Backbone interact. energy: -1.340 local terms energy: -341.499433 where: bonds (distance) C4'-P energy: -66.886 bonds (distance) P-C4' energy: -62.720 flat angles C4'-P-C4' energy: -77.044 flat angles P-C4'-P energy: -45.157 tors. eta vs tors. theta energy: -89.693 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -973.889637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.889637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.616105 (E_RNA) where: Base-Base interactions energy: -664.220 where: short stacking energy: -288.714 Base-Backbone interact. energy: -1.747 local terms energy: -309.649805 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -66.768 flat angles C4'-P-C4' energy: -63.090 flat angles P-C4'-P energy: -45.238 tors. eta vs tors. theta energy: -84.687 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -983.242818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.242818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.588634 (E_RNA) where: Base-Base interactions energy: -661.913 where: short stacking energy: -271.539 Base-Backbone interact. energy: -1.783 local terms energy: -324.892554 where: bonds (distance) C4'-P energy: -63.627 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -80.950 flat angles P-C4'-P energy: -44.636 tors. eta vs tors. theta energy: -83.405 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -819.353078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.353078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.831214 (E_RNA) where: Base-Base interactions energy: -544.256 where: short stacking energy: -241.052 Base-Backbone interact. energy: -1.631 local terms energy: -275.945043 where: bonds (distance) C4'-P energy: -59.381 bonds (distance) P-C4' energy: -56.865 flat angles C4'-P-C4' energy: -66.116 flat angles P-C4'-P energy: -44.664 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -814.074456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.074456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.809222 (E_RNA) where: Base-Base interactions energy: -559.760 where: short stacking energy: -234.035 Base-Backbone interact. energy: -3.070 local terms energy: -253.979439 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -61.805 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -59.853 Dist. restrs. and SS energy: 2.735 (S_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: 292 Temperature: 1.300000 Total energy: -797.180087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.180087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.132732 (E_RNA) where: Base-Base interactions energy: -518.691 where: short stacking energy: -227.336 Base-Backbone interact. energy: 0.405 local terms energy: -279.846043 where: bonds (distance) C4'-P energy: -51.234 bonds (distance) P-C4' energy: -68.560 flat angles C4'-P-C4' energy: -55.184 flat angles P-C4'-P energy: -42.572 tors. eta vs tors. theta energy: -62.296 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -758.302820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.302820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.062365 (E_RNA) where: Base-Base interactions energy: -520.696 where: short stacking energy: -225.170 Base-Backbone interact. energy: -3.277 local terms energy: -237.090021 where: bonds (distance) C4'-P energy: -50.351 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -68.475 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1278.268405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.268405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.931071 (E_RNA) where: Base-Base interactions energy: -892.206 where: short stacking energy: -365.670 Base-Backbone interact. energy: 0.038 local terms energy: -387.762795 where: bonds (distance) C4'-P energy: -72.997 bonds (distance) P-C4' energy: -80.599 flat angles C4'-P-C4' energy: -73.992 flat angles P-C4'-P energy: -57.444 tors. eta vs tors. theta energy: -102.731 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1188.850249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.850249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.987080 (E_RNA) where: Base-Base interactions energy: -814.344 where: short stacking energy: -347.625 Base-Backbone interact. energy: -1.092 local terms energy: -374.550698 where: bonds (distance) C4'-P energy: -67.966 bonds (distance) P-C4' energy: -71.905 flat angles C4'-P-C4' energy: -79.191 flat angles P-C4'-P energy: -48.692 tors. eta vs tors. theta energy: -106.797 Dist. restrs. and SS energy: 1.137 (S_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: 293 Temperature: 1.000000 Total energy: -1117.402231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.402231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.260470 (E_RNA) where: Base-Base interactions energy: -769.158 where: short stacking energy: -318.622 Base-Backbone interact. energy: 4.435 local terms energy: -356.537956 where: bonds (distance) C4'-P energy: -65.338 bonds (distance) P-C4' energy: -72.801 flat angles C4'-P-C4' energy: -75.857 flat angles P-C4'-P energy: -54.463 tors. eta vs tors. theta energy: -88.079 Dist. restrs. and SS energy: 3.858 (S_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: 293 Temperature: 1.050000 Total energy: -1052.521837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.521837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.436918 (E_RNA) where: Base-Base interactions energy: -725.543 where: short stacking energy: -309.424 Base-Backbone interact. energy: -2.696 local terms energy: -325.197473 where: bonds (distance) C4'-P energy: -63.477 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -72.869 flat angles P-C4'-P energy: -42.392 tors. eta vs tors. theta energy: -94.766 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -994.957687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.957687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.279132 (E_RNA) where: Base-Base interactions energy: -675.734 where: short stacking energy: -309.424 Base-Backbone interact. energy: -1.024 local terms energy: -319.520904 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -65.847 flat angles C4'-P-C4' energy: -72.896 flat angles P-C4'-P energy: -44.310 tors. eta vs tors. theta energy: -82.182 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -959.800600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.800600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.122543 (E_RNA) where: Base-Base interactions energy: -682.566 where: short stacking energy: -285.949 Base-Backbone interact. energy: -1.549 local terms energy: -278.007747 where: bonds (distance) C4'-P energy: -58.764 bonds (distance) P-C4' energy: -58.222 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -75.244 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -869.438582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.438582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.611694 (E_RNA) where: Base-Base interactions energy: -588.519 where: short stacking energy: -248.275 Base-Backbone interact. energy: 3.274 local terms energy: -285.366625 where: bonds (distance) C4'-P energy: -61.405 bonds (distance) P-C4' energy: -63.597 flat angles C4'-P-C4' energy: -63.411 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -62.831 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -823.090958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.090958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.902820 (E_RNA) where: Base-Base interactions energy: -542.416 where: short stacking energy: -237.785 Base-Backbone interact. energy: -0.150 local terms energy: -282.336752 where: bonds (distance) C4'-P energy: -63.883 bonds (distance) P-C4' energy: -54.058 flat angles C4'-P-C4' energy: -63.094 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -68.066 Dist. restrs. and SS energy: 1.812 (S_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: 293 Temperature: 1.300000 Total energy: -779.530644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.530644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.047868 (E_RNA) where: Base-Base interactions energy: -520.460 where: short stacking energy: -236.501 Base-Backbone interact. energy: 1.320 local terms energy: -263.907825 where: bonds (distance) C4'-P energy: -53.416 bonds (distance) P-C4' energy: -56.532 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -60.241 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -776.864196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.864196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.481427 (E_RNA) where: Base-Base interactions energy: -519.051 where: short stacking energy: -221.898 Base-Backbone interact. energy: -0.529 local terms energy: -261.902071 where: bonds (distance) C4'-P energy: -48.686 bonds (distance) P-C4' energy: -64.954 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -60.331 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1256.851929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.851929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.829878 (E_RNA) where: Base-Base interactions energy: -865.122 where: short stacking energy: -351.248 Base-Backbone interact. energy: -2.511 local terms energy: -390.197029 where: bonds (distance) C4'-P energy: -65.248 bonds (distance) P-C4' energy: -74.774 flat angles C4'-P-C4' energy: -81.653 flat angles P-C4'-P energy: -57.594 tors. eta vs tors. theta energy: -110.929 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1180.753612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.753612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.384902 (E_RNA) where: Base-Base interactions energy: -820.431 where: short stacking energy: -348.003 Base-Backbone interact. energy: -0.107 local terms energy: -362.847114 where: bonds (distance) C4'-P energy: -65.989 bonds (distance) P-C4' energy: -63.450 flat angles C4'-P-C4' energy: -75.708 flat angles P-C4'-P energy: -56.176 tors. eta vs tors. theta energy: -101.524 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1090.694542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.694542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.802708 (E_RNA) where: Base-Base interactions energy: -735.056 where: short stacking energy: -303.070 Base-Backbone interact. energy: -2.674 local terms energy: -354.072169 where: bonds (distance) C4'-P energy: -66.903 bonds (distance) P-C4' energy: -69.736 flat angles C4'-P-C4' energy: -71.797 flat angles P-C4'-P energy: -49.383 tors. eta vs tors. theta energy: -96.252 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1104.471524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.471524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.892250 (E_RNA) where: Base-Base interactions energy: -766.760 where: short stacking energy: -307.048 Base-Backbone interact. energy: -1.573 local terms energy: -337.558911 where: bonds (distance) C4'-P energy: -70.687 bonds (distance) P-C4' energy: -58.102 flat angles C4'-P-C4' energy: -74.587 flat angles P-C4'-P energy: -41.662 tors. eta vs tors. theta energy: -92.522 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -959.969011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.969011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.604508 (E_RNA) where: Base-Base interactions energy: -644.879 where: short stacking energy: -286.254 Base-Backbone interact. energy: -0.000 local terms energy: -316.724905 where: bonds (distance) C4'-P energy: -58.642 bonds (distance) P-C4' energy: -65.082 flat angles C4'-P-C4' energy: -67.134 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -87.919 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -941.469720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.469720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.813279 (E_RNA) where: Base-Base interactions energy: -649.607 where: short stacking energy: -293.490 Base-Backbone interact. energy: -1.185 local terms energy: -293.021690 where: bonds (distance) C4'-P energy: -66.489 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -68.100 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -69.523 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -872.108739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.108739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.473405 (E_RNA) where: Base-Base interactions energy: -581.079 where: short stacking energy: -249.944 Base-Backbone interact. energy: 0.589 local terms energy: -293.983214 where: bonds (distance) C4'-P energy: -65.454 bonds (distance) P-C4' energy: -59.782 flat angles C4'-P-C4' energy: -67.516 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -70.814 Dist. restrs. and SS energy: 2.365 (S_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: -827.500991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.500991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.507915 (E_RNA) where: Base-Base interactions energy: -552.910 where: short stacking energy: -240.957 Base-Backbone interact. energy: 0.234 local terms energy: -275.831636 where: bonds (distance) C4'-P energy: -57.978 bonds (distance) P-C4' energy: -60.925 flat angles C4'-P-C4' energy: -59.513 flat angles P-C4'-P energy: -41.596 tors. eta vs tors. theta energy: -55.820 Dist. restrs. and SS energy: 1.007 (S_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: 294 Temperature: 1.300000 Total energy: -791.641034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.641034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.706539 (E_RNA) where: Base-Base interactions energy: -530.858 where: short stacking energy: -200.953 Base-Backbone interact. energy: 3.293 local terms energy: -265.141283 where: bonds (distance) C4'-P energy: -58.067 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -64.521 flat angles P-C4'-P energy: -49.188 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -759.173457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.173457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.399420 (E_RNA) where: Base-Base interactions energy: -506.839 where: short stacking energy: -210.079 Base-Backbone interact. energy: 2.177 local terms energy: -256.737913 where: bonds (distance) C4'-P energy: -59.594 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -54.386 flat angles P-C4'-P energy: -44.315 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1249.224916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.224916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.540626 (E_RNA) where: Base-Base interactions energy: -863.760 where: short stacking energy: -372.839 Base-Backbone interact. energy: -2.233 local terms energy: -384.548218 where: bonds (distance) C4'-P energy: -72.992 bonds (distance) P-C4' energy: -73.089 flat angles C4'-P-C4' energy: -74.422 flat angles P-C4'-P energy: -57.310 tors. eta vs tors. theta energy: -106.735 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. 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: -1146.341590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.341590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.521721 (E_RNA) where: Base-Base interactions energy: -785.740 where: short stacking energy: -333.783 Base-Backbone interact. energy: 0.033 local terms energy: -362.813878 where: bonds (distance) C4'-P energy: -78.525 bonds (distance) P-C4' energy: -62.862 flat angles C4'-P-C4' energy: -79.849 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -101.647 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1113.670111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.670111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.532045 (E_RNA) where: Base-Base interactions energy: -755.488 where: short stacking energy: -330.331 Base-Backbone interact. energy: 1.087 local terms energy: -360.130870 where: bonds (distance) C4'-P energy: -67.566 bonds (distance) P-C4' energy: -68.034 flat angles C4'-P-C4' energy: -73.158 flat angles P-C4'-P energy: -53.475 tors. eta vs tors. theta energy: -97.898 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1131.168473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.168473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.100132 (E_RNA) where: Base-Base interactions energy: -784.930 where: short stacking energy: -329.803 Base-Backbone interact. energy: -2.062 local terms energy: -345.108580 where: bonds (distance) C4'-P energy: -68.420 bonds (distance) P-C4' energy: -69.233 flat angles C4'-P-C4' energy: -71.443 flat angles P-C4'-P energy: -45.996 tors. eta vs tors. theta energy: -90.016 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -967.785832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.785832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.490741 (E_RNA) where: Base-Base interactions energy: -672.488 where: short stacking energy: -303.241 Base-Backbone interact. energy: -1.983 local terms energy: -295.019564 where: bonds (distance) C4'-P energy: -52.724 bonds (distance) P-C4' energy: -56.502 flat angles C4'-P-C4' energy: -67.629 flat angles P-C4'-P energy: -40.900 tors. eta vs tors. theta energy: -77.264 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -912.265852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.265852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.560072 (E_RNA) where: Base-Base interactions energy: -594.636 where: short stacking energy: -266.157 Base-Backbone interact. energy: -2.397 local terms energy: -321.526415 where: bonds (distance) C4'-P energy: -61.865 bonds (distance) P-C4' energy: -66.949 flat angles C4'-P-C4' energy: -69.983 flat angles P-C4'-P energy: -44.156 tors. eta vs tors. theta energy: -78.574 Dist. restrs. and SS energy: 6.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -906.176613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.176613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.843970 (E_RNA) where: Base-Base interactions energy: -618.428 where: short stacking energy: -255.213 Base-Backbone interact. energy: -1.744 local terms energy: -287.672833 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -61.085 flat angles C4'-P-C4' energy: -63.995 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -75.879 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -783.986416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.986416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.678353 (E_RNA) where: Base-Base interactions energy: -524.585 where: short stacking energy: -222.749 Base-Backbone interact. energy: -0.899 local terms energy: -261.194480 where: bonds (distance) C4'-P energy: -58.829 bonds (distance) P-C4' energy: -70.820 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -812.621055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.621055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.203996 (E_RNA) where: Base-Base interactions energy: -551.021 where: short stacking energy: -217.391 Base-Backbone interact. energy: 3.244 local terms energy: -267.427046 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -61.609 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -57.621 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -781.951667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.951667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.515239 (E_RNA) where: Base-Base interactions energy: -528.752 where: short stacking energy: -224.109 Base-Backbone interact. energy: 2.931 local terms energy: -256.693370 where: bonds (distance) C4'-P energy: -58.786 bonds (distance) P-C4' energy: -57.358 flat angles C4'-P-C4' energy: -59.291 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1260.803834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.803834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.460711 (E_RNA) where: Base-Base interactions energy: -880.545 where: short stacking energy: -369.236 Base-Backbone interact. energy: -2.054 local terms energy: -379.861217 where: bonds (distance) C4'-P energy: -64.125 bonds (distance) P-C4' energy: -64.432 flat angles C4'-P-C4' energy: -80.271 flat angles P-C4'-P energy: -61.110 tors. eta vs tors. theta energy: -109.922 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1141.015448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.015448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.299764 (E_RNA) where: Base-Base interactions energy: -785.135 where: short stacking energy: -335.789 Base-Backbone interact. energy: -1.076 local terms energy: -356.088807 where: bonds (distance) C4'-P energy: -58.403 bonds (distance) P-C4' energy: -66.450 flat angles C4'-P-C4' energy: -83.081 flat angles P-C4'-P energy: -47.001 tors. eta vs tors. theta energy: -101.155 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1112.560031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.560031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.039845 (E_RNA) where: Base-Base interactions energy: -769.848 where: short stacking energy: -328.925 Base-Backbone interact. energy: -3.041 local terms energy: -340.150779 where: bonds (distance) C4'-P energy: -52.896 bonds (distance) P-C4' energy: -60.243 flat angles C4'-P-C4' energy: -77.794 flat angles P-C4'-P energy: -53.731 tors. eta vs tors. theta energy: -95.487 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1106.061289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.061289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.099386 (E_RNA) where: Base-Base interactions energy: -753.568 where: short stacking energy: -293.571 Base-Backbone interact. energy: 0.593 local terms energy: -354.123961 where: bonds (distance) C4'-P energy: -68.835 bonds (distance) P-C4' energy: -72.110 flat angles C4'-P-C4' energy: -72.334 flat angles P-C4'-P energy: -56.951 tors. eta vs tors. theta energy: -83.894 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -959.589223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.589223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.090388 (E_RNA) where: Base-Base interactions energy: -649.832 where: short stacking energy: -268.802 Base-Backbone interact. energy: -0.253 local terms energy: -315.005477 where: bonds (distance) C4'-P energy: -65.200 bonds (distance) P-C4' energy: -58.938 flat angles C4'-P-C4' energy: -74.348 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -81.856 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -921.952120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.952120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.504220 (E_RNA) where: Base-Base interactions energy: -629.657 where: short stacking energy: -244.814 Base-Backbone interact. energy: -1.122 local terms energy: -291.724815 where: bonds (distance) C4'-P energy: -66.967 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -57.252 flat angles P-C4'-P energy: -49.813 tors. eta vs tors. theta energy: -59.518 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -900.519208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.519208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.492723 (E_RNA) where: Base-Base interactions energy: -629.231 where: short stacking energy: -261.637 Base-Backbone interact. energy: 0.838 local terms energy: -273.099414 where: bonds (distance) C4'-P energy: -58.336 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -63.069 flat angles P-C4'-P energy: -41.928 tors. eta vs tors. theta energy: -66.467 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -810.197271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.197271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.109839 (E_RNA) where: Base-Base interactions energy: -552.087 where: short stacking energy: -226.150 Base-Backbone interact. energy: 0.263 local terms energy: -261.285352 where: bonds (distance) C4'-P energy: -56.771 bonds (distance) P-C4' energy: -61.252 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -58.805 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -785.383436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.383436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.791377 (E_RNA) where: Base-Base interactions energy: -545.619 where: short stacking energy: -223.248 Base-Backbone interact. energy: -0.086 local terms energy: -241.086121 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -65.002 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -54.312 Dist. restrs. and SS energy: 1.408 (S_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: 296 Temperature: 1.350000 Total energy: -770.847274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.847274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.731218 (E_RNA) where: Base-Base interactions energy: -520.641 where: short stacking energy: -218.847 Base-Backbone interact. energy: -2.151 local terms energy: -248.938619 where: bonds (distance) C4'-P energy: -54.048 bonds (distance) P-C4' energy: -60.350 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -42.683 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1277.390586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.390586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.267427 (E_RNA) where: Base-Base interactions energy: -887.213 where: short stacking energy: -374.387 Base-Backbone interact. energy: -2.071 local terms energy: -388.983883 where: bonds (distance) C4'-P energy: -65.277 bonds (distance) P-C4' energy: -76.001 flat angles C4'-P-C4' energy: -79.498 flat angles P-C4'-P energy: -58.319 tors. eta vs tors. theta energy: -109.889 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1151.731765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.731765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.635112 (E_RNA) where: Base-Base interactions energy: -792.915 where: short stacking energy: -348.721 Base-Backbone interact. energy: 3.273 local terms energy: -362.993554 where: bonds (distance) C4'-P energy: -63.234 bonds (distance) P-C4' energy: -68.441 flat angles C4'-P-C4' energy: -72.571 flat angles P-C4'-P energy: -53.681 tors. eta vs tors. theta energy: -105.067 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1113.343251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.343251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.556071 (E_RNA) where: Base-Base interactions energy: -759.210 where: short stacking energy: -313.000 Base-Backbone interact. energy: -0.466 local terms energy: -353.879692 where: bonds (distance) C4'-P energy: -68.301 bonds (distance) P-C4' energy: -63.893 flat angles C4'-P-C4' energy: -76.186 flat angles P-C4'-P energy: -53.460 tors. eta vs tors. theta energy: -92.039 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1095.886630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.886630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.272477 (E_RNA) where: Base-Base interactions energy: -761.624 where: short stacking energy: -336.625 Base-Backbone interact. energy: -1.517 local terms energy: -336.131881 where: bonds (distance) C4'-P energy: -61.122 bonds (distance) P-C4' energy: -57.107 flat angles C4'-P-C4' energy: -73.016 flat angles P-C4'-P energy: -53.251 tors. eta vs tors. theta energy: -91.636 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -962.342248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.342248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.726927 (E_RNA) where: Base-Base interactions energy: -671.705 where: short stacking energy: -299.754 Base-Backbone interact. energy: 0.380 local terms energy: -292.401912 where: bonds (distance) C4'-P energy: -53.161 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -72.289 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -81.875 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -990.432851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.432851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.946230 (E_RNA) where: Base-Base interactions energy: -689.794 where: short stacking energy: -295.762 Base-Backbone interact. energy: 2.088 local terms energy: -304.239981 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -59.499 flat angles C4'-P-C4' energy: -74.632 flat angles P-C4'-P energy: -44.658 tors. eta vs tors. theta energy: -83.423 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -876.515888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.515888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.386902 (E_RNA) where: Base-Base interactions energy: -583.953 where: short stacking energy: -254.992 Base-Backbone interact. energy: 3.052 local terms energy: -296.486527 where: bonds (distance) C4'-P energy: -62.165 bonds (distance) P-C4' energy: -59.304 flat angles C4'-P-C4' energy: -64.079 flat angles P-C4'-P energy: -45.689 tors. eta vs tors. theta energy: -65.251 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -821.873857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.873857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.375149 (E_RNA) where: Base-Base interactions energy: -555.417 where: short stacking energy: -231.504 Base-Backbone interact. energy: -0.505 local terms energy: -274.452721 where: bonds (distance) C4'-P energy: -68.352 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -58.873 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 8.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -796.530588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.530588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.285110 (E_RNA) where: Base-Base interactions energy: -554.149 where: short stacking energy: -224.105 Base-Backbone interact. energy: -1.999 local terms energy: -243.137038 where: bonds (distance) C4'-P energy: -56.837 bonds (distance) P-C4' energy: -55.582 flat angles C4'-P-C4' energy: -55.436 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -53.344 Dist. restrs. and SS energy: 2.755 (S_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: 297 Temperature: 1.350000 Total energy: -753.733856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.733856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.344479 (E_RNA) where: Base-Base interactions energy: -513.745 where: short stacking energy: -201.465 Base-Backbone interact. energy: -2.349 local terms energy: -240.250983 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -53.169 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1283.289267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.289267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.208863 (E_RNA) where: Base-Base interactions energy: -899.087 where: short stacking energy: -379.153 Base-Backbone interact. energy: 0.022 local terms energy: -385.143561 where: bonds (distance) C4'-P energy: -68.017 bonds (distance) P-C4' energy: -71.769 flat angles C4'-P-C4' energy: -82.879 flat angles P-C4'-P energy: -54.006 tors. eta vs tors. theta energy: -108.472 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. 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: -1146.604379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.604379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.476090 (E_RNA) where: Base-Base interactions energy: -783.049 where: short stacking energy: -339.263 Base-Backbone interact. energy: 0.040 local terms energy: -366.467231 where: bonds (distance) C4'-P energy: -59.654 bonds (distance) P-C4' energy: -75.872 flat angles C4'-P-C4' energy: -78.922 flat angles P-C4'-P energy: -45.593 tors. eta vs tors. theta energy: -106.426 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1095.499161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.499161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.522042 (E_RNA) where: Base-Base interactions energy: -748.580 where: short stacking energy: -311.524 Base-Backbone interact. energy: -2.091 local terms energy: -347.851064 where: bonds (distance) C4'-P energy: -61.246 bonds (distance) P-C4' energy: -66.271 flat angles C4'-P-C4' energy: -79.204 flat angles P-C4'-P energy: -54.179 tors. eta vs tors. theta energy: -86.951 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1081.621166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.621166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.353941 (E_RNA) where: Base-Base interactions energy: -733.253 where: short stacking energy: -299.684 Base-Backbone interact. energy: -1.810 local terms energy: -347.290903 where: bonds (distance) C4'-P energy: -66.135 bonds (distance) P-C4' energy: -62.591 flat angles C4'-P-C4' energy: -70.729 flat angles P-C4'-P energy: -54.349 tors. eta vs tors. theta energy: -93.487 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1032.523654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.523654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.611335 (E_RNA) where: Base-Base interactions energy: -706.597 where: short stacking energy: -310.994 Base-Backbone interact. energy: 0.108 local terms energy: -330.122187 where: bonds (distance) C4'-P energy: -57.297 bonds (distance) P-C4' energy: -72.925 flat angles C4'-P-C4' energy: -69.503 flat angles P-C4'-P energy: -46.841 tors. eta vs tors. theta energy: -83.556 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -937.809807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.809807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.968506 (E_RNA) where: Base-Base interactions energy: -628.831 where: short stacking energy: -277.388 Base-Backbone interact. energy: -0.239 local terms energy: -309.897691 where: bonds (distance) C4'-P energy: -68.159 bonds (distance) P-C4' energy: -58.738 flat angles C4'-P-C4' energy: -63.269 flat angles P-C4'-P energy: -46.622 tors. eta vs tors. theta energy: -73.110 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -917.827893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.827893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.603783 (E_RNA) where: Base-Base interactions energy: -608.842 where: short stacking energy: -254.577 Base-Backbone interact. energy: -3.071 local terms energy: -307.691003 where: bonds (distance) C4'-P energy: -61.768 bonds (distance) P-C4' energy: -60.034 flat angles C4'-P-C4' energy: -68.627 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -75.488 Dist. restrs. and SS energy: 1.776 (S_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: 298 Temperature: 1.250000 Total energy: -815.462166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.462166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.752013 (E_RNA) where: Base-Base interactions energy: -560.863 where: short stacking energy: -236.210 Base-Backbone interact. energy: -1.550 local terms energy: -255.338835 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -49.479 flat angles P-C4'-P energy: -53.003 tors. eta vs tors. theta energy: -62.245 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -782.264426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.264426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.764270 (E_RNA) where: Base-Base interactions energy: -521.685 where: short stacking energy: -195.690 Base-Backbone interact. energy: -0.187 local terms energy: -264.892685 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -69.289 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -48.090 tors. eta vs tors. theta energy: -42.795 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -734.346158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.346158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.373358 (E_RNA) where: Base-Base interactions energy: -485.025 where: short stacking energy: -199.941 Base-Backbone interact. energy: -1.387 local terms energy: -250.961397 where: bonds (distance) C4'-P energy: -51.206 bonds (distance) P-C4' energy: -57.790 flat angles C4'-P-C4' energy: -63.003 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1259.955509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.955509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.457206 (E_RNA) where: Base-Base interactions energy: -877.190 where: short stacking energy: -351.432 Base-Backbone interact. energy: -1.092 local terms energy: -382.175150 where: bonds (distance) C4'-P energy: -79.660 bonds (distance) P-C4' energy: -69.135 flat angles C4'-P-C4' energy: -80.987 flat angles P-C4'-P energy: -47.944 tors. eta vs tors. theta energy: -104.448 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. 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: -1158.239828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.239828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.476566 (E_RNA) where: Base-Base interactions energy: -783.877 where: short stacking energy: -342.906 Base-Backbone interact. energy: -0.714 local terms energy: -374.885731 where: bonds (distance) C4'-P energy: -70.603 bonds (distance) P-C4' energy: -69.771 flat angles C4'-P-C4' energy: -76.835 flat angles P-C4'-P energy: -53.786 tors. eta vs tors. theta energy: -103.891 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1099.281491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.281491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.234575 (E_RNA) where: Base-Base interactions energy: -758.177 where: short stacking energy: -309.091 Base-Backbone interact. energy: 0.267 local terms energy: -342.324548 where: bonds (distance) C4'-P energy: -67.572 bonds (distance) P-C4' energy: -68.776 flat angles C4'-P-C4' energy: -69.087 flat angles P-C4'-P energy: -48.582 tors. eta vs tors. theta energy: -88.308 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1050.108023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.108023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.898765 (E_RNA) where: Base-Base interactions energy: -728.325 where: short stacking energy: -329.183 Base-Backbone interact. energy: -0.589 local terms energy: -326.985208 where: bonds (distance) C4'-P energy: -58.156 bonds (distance) P-C4' energy: -59.714 flat angles C4'-P-C4' energy: -74.021 flat angles P-C4'-P energy: -49.529 tors. eta vs tors. theta energy: -85.566 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1064.947278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.947278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.037789 (E_RNA) where: Base-Base interactions energy: -714.912 where: short stacking energy: -298.609 Base-Backbone interact. energy: -2.497 local terms energy: -348.629092 where: bonds (distance) C4'-P energy: -59.440 bonds (distance) P-C4' energy: -67.832 flat angles C4'-P-C4' energy: -80.366 flat angles P-C4'-P energy: -40.847 tors. eta vs tors. theta energy: -100.144 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -950.122196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.122196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.817576 (E_RNA) where: Base-Base interactions energy: -634.116 where: short stacking energy: -270.336 Base-Backbone interact. energy: -2.245 local terms energy: -317.456468 where: bonds (distance) C4'-P energy: -61.042 bonds (distance) P-C4' energy: -63.309 flat angles C4'-P-C4' energy: -74.615 flat angles P-C4'-P energy: -47.872 tors. eta vs tors. theta energy: -70.619 Dist. restrs. and SS energy: 3.695 (S_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: 299 Temperature: 1.200000 Total energy: -867.004103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.004103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.529321 (E_RNA) where: Base-Base interactions energy: -584.799 where: short stacking energy: -262.005 Base-Backbone interact. energy: 0.347 local terms energy: -291.076901 where: bonds (distance) C4'-P energy: -57.374 bonds (distance) P-C4' energy: -57.652 flat angles C4'-P-C4' energy: -64.564 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -71.526 Dist. restrs. and SS energy: 8.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -812.746299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.746299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.216795 (E_RNA) where: Base-Base interactions energy: -555.223 where: short stacking energy: -242.798 Base-Backbone interact. energy: -0.781 local terms energy: -258.212329 where: bonds (distance) C4'-P energy: -61.643 bonds (distance) P-C4' energy: -54.899 flat angles C4'-P-C4' energy: -54.283 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -770.240867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.240867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.973673 (E_RNA) where: Base-Base interactions energy: -513.305 where: short stacking energy: -206.421 Base-Backbone interact. energy: 0.083 local terms energy: -258.751312 where: bonds (distance) C4'-P energy: -59.631 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -44.924 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 1.733 (S_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: 299 Temperature: 1.350000 Total energy: -754.489036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.489036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.840720 (E_RNA) where: Base-Base interactions energy: -474.749 where: short stacking energy: -198.482 Base-Backbone interact. energy: -1.243 local terms energy: -283.849312 where: bonds (distance) C4'-P energy: -65.974 bonds (distance) P-C4' energy: -56.649 flat angles C4'-P-C4' energy: -62.066 flat angles P-C4'-P energy: -46.545 tors. eta vs tors. theta energy: -52.616 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1259.223183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.223183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.321514 (E_RNA) where: Base-Base interactions energy: -869.604 where: short stacking energy: -348.789 Base-Backbone interact. energy: -0.579 local terms energy: -393.137979 where: bonds (distance) C4'-P energy: -71.272 bonds (distance) P-C4' energy: -78.617 flat angles C4'-P-C4' energy: -84.968 flat angles P-C4'-P energy: -60.405 tors. eta vs tors. theta energy: -97.875 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1149.915027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.915027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.857138 (E_RNA) where: Base-Base interactions energy: -784.683 where: short stacking energy: -343.861 Base-Backbone interact. energy: 3.767 local terms energy: -370.941143 where: bonds (distance) C4'-P energy: -66.194 bonds (distance) P-C4' energy: -68.436 flat angles C4'-P-C4' energy: -78.024 flat angles P-C4'-P energy: -51.639 tors. eta vs tors. theta energy: -106.647 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1091.984057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.984057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.016367 (E_RNA) where: Base-Base interactions energy: -763.697 where: short stacking energy: -309.465 Base-Backbone interact. energy: -1.006 local terms energy: -328.313143 where: bonds (distance) C4'-P energy: -62.901 bonds (distance) P-C4' energy: -62.739 flat angles C4'-P-C4' energy: -67.583 flat angles P-C4'-P energy: -44.279 tors. eta vs tors. theta energy: -90.812 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1068.312236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.312236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.429169 (E_RNA) where: Base-Base interactions energy: -733.350 where: short stacking energy: -318.601 Base-Backbone interact. energy: -0.146 local terms energy: -338.933035 where: bonds (distance) C4'-P energy: -66.901 bonds (distance) P-C4' energy: -64.169 flat angles C4'-P-C4' energy: -70.179 flat angles P-C4'-P energy: -47.630 tors. eta vs tors. theta energy: -90.054 Dist. restrs. and SS energy: 4.117 (S_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: 300 Temperature: 1.100000 Total energy: -1021.270195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.270195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.587690 (E_RNA) where: Base-Base interactions energy: -706.754 where: short stacking energy: -284.505 Base-Backbone interact. energy: -1.394 local terms energy: -314.439952 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -66.033 flat angles C4'-P-C4' energy: -63.444 flat angles P-C4'-P energy: -55.753 tors. eta vs tors. theta energy: -79.971 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -972.193702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.193702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.284788 (E_RNA) where: Base-Base interactions energy: -663.844 where: short stacking energy: -282.621 Base-Backbone interact. energy: -0.863 local terms energy: -308.577937 where: bonds (distance) C4'-P energy: -53.649 bonds (distance) P-C4' energy: -54.336 flat angles C4'-P-C4' energy: -74.211 flat angles P-C4'-P energy: -45.652 tors. eta vs tors. theta energy: -80.730 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -893.038399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.038399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.420882 (E_RNA) where: Base-Base interactions energy: -594.243 where: short stacking energy: -259.198 Base-Backbone interact. energy: 0.113 local terms energy: -299.290099 where: bonds (distance) C4'-P energy: -56.574 bonds (distance) P-C4' energy: -63.593 flat angles C4'-P-C4' energy: -63.348 flat angles P-C4'-P energy: -41.580 tors. eta vs tors. theta energy: -74.196 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -798.445689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.445689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.634243 (E_RNA) where: Base-Base interactions energy: -517.904 where: short stacking energy: -214.459 Base-Backbone interact. energy: -1.035 local terms energy: -280.696089 where: bonds (distance) C4'-P energy: -66.241 bonds (distance) P-C4' energy: -63.213 flat angles C4'-P-C4' energy: -57.800 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -54.659 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -810.516301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.516301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.982422 (E_RNA) where: Base-Base interactions energy: -557.604 where: short stacking energy: -236.264 Base-Backbone interact. energy: 0.216 local terms energy: -253.594441 where: bonds (distance) C4'-P energy: -54.725 bonds (distance) P-C4' energy: -56.431 flat angles C4'-P-C4' energy: -54.665 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -53.292 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -717.129377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.129377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.091920 (E_RNA) where: Base-Base interactions energy: -457.034 where: short stacking energy: -175.641 Base-Backbone interact. energy: -0.122 local terms energy: -262.936318 where: bonds (distance) C4'-P energy: -55.289 bonds (distance) P-C4' energy: -55.894 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -44.266 tors. eta vs tors. theta energy: -55.393 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1257.047081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.047081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.700396 (E_RNA) where: Base-Base interactions energy: -880.635 where: short stacking energy: -348.651 Base-Backbone interact. energy: -1.931 local terms energy: -375.134500 where: bonds (distance) C4'-P energy: -62.822 bonds (distance) P-C4' energy: -72.853 flat angles C4'-P-C4' energy: -79.913 flat angles P-C4'-P energy: -55.202 tors. eta vs tors. theta energy: -104.345 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1152.705369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.705369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.839134 (E_RNA) where: Base-Base interactions energy: -760.402 where: short stacking energy: -338.760 Base-Backbone interact. energy: -1.397 local terms energy: -392.039608 where: bonds (distance) C4'-P energy: -72.919 bonds (distance) P-C4' energy: -79.833 flat angles C4'-P-C4' energy: -75.084 flat angles P-C4'-P energy: -59.359 tors. eta vs tors. theta energy: -104.845 Dist. restrs. and SS energy: 1.134 (S_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: 301 Temperature: 1.000000 Total energy: -1101.317244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.317244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.078226 (E_RNA) where: Base-Base interactions energy: -801.997 where: short stacking energy: -323.863 Base-Backbone interact. energy: -1.218 local terms energy: -302.863012 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -63.574 flat angles C4'-P-C4' energy: -68.210 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -83.172 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1047.762782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.762782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.192011 (E_RNA) where: Base-Base interactions energy: -724.990 where: short stacking energy: -319.886 Base-Backbone interact. energy: 5.025 local terms energy: -329.227906 where: bonds (distance) C4'-P energy: -77.801 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -61.553 flat angles P-C4'-P energy: -54.569 tors. eta vs tors. theta energy: -87.147 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1021.000426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.000426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.932509 (E_RNA) where: Base-Base interactions energy: -704.667 where: short stacking energy: -309.448 Base-Backbone interact. energy: -1.332 local terms energy: -316.933782 where: bonds (distance) C4'-P energy: -60.576 bonds (distance) P-C4' energy: -57.161 flat angles C4'-P-C4' energy: -65.955 flat angles P-C4'-P energy: -48.492 tors. eta vs tors. theta energy: -84.750 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -906.799168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.799168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.448199 (E_RNA) where: Base-Base interactions energy: -631.798 where: short stacking energy: -272.599 Base-Backbone interact. energy: 0.147 local terms energy: -275.796824 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -63.732 flat angles C4'-P-C4' energy: -56.540 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -74.653 Dist. restrs. and SS energy: 0.649 (S_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: 301 Temperature: 1.200000 Total energy: -926.805141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.805141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.637250 (E_RNA) where: Base-Base interactions energy: -638.084 where: short stacking energy: -256.773 Base-Backbone interact. energy: -2.554 local terms energy: -287.998533 where: bonds (distance) C4'-P energy: -55.032 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -70.524 flat angles P-C4'-P energy: -45.303 tors. eta vs tors. theta energy: -69.356 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -803.752836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.752836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.845965 (E_RNA) where: Base-Base interactions energy: -520.093 where: short stacking energy: -225.871 Base-Backbone interact. energy: 0.073 local terms energy: -285.826139 where: bonds (distance) C4'-P energy: -53.299 bonds (distance) P-C4' energy: -65.499 flat angles C4'-P-C4' energy: -59.032 flat angles P-C4'-P energy: -47.434 tors. eta vs tors. theta energy: -60.562 Dist. restrs. and SS energy: 2.093 (S_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: 301 Temperature: 1.300000 Total energy: -798.921201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.921201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.609406 (E_RNA) where: Base-Base interactions energy: -537.953 where: short stacking energy: -219.264 Base-Backbone interact. energy: 0.230 local terms energy: -261.887039 where: bonds (distance) C4'-P energy: -54.246 bonds (distance) P-C4' energy: -51.775 flat angles C4'-P-C4' energy: -61.982 flat angles P-C4'-P energy: -45.980 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -719.017661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.017661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.812816 (E_RNA) where: Base-Base interactions energy: -480.714 where: short stacking energy: -193.203 Base-Backbone interact. energy: -0.799 local terms energy: -240.299104 where: bonds (distance) C4'-P energy: -49.919 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -55.159 flat angles P-C4'-P energy: -41.692 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1241.156921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.156921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.780516 (E_RNA) where: Base-Base interactions energy: -877.560 where: short stacking energy: -332.959 Base-Backbone interact. energy: -2.982 local terms energy: -362.238175 where: bonds (distance) C4'-P energy: -67.440 bonds (distance) P-C4' energy: -71.951 flat angles C4'-P-C4' energy: -71.036 flat angles P-C4'-P energy: -50.525 tors. eta vs tors. theta energy: -101.287 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1178.086643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.086643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.074725 (E_RNA) where: Base-Base interactions energy: -799.324 where: short stacking energy: -345.386 Base-Backbone interact. energy: -0.751 local terms energy: -378.999364 where: bonds (distance) C4'-P energy: -64.608 bonds (distance) P-C4' energy: -73.418 flat angles C4'-P-C4' energy: -76.794 flat angles P-C4'-P energy: -55.776 tors. eta vs tors. theta energy: -108.403 Dist. restrs. and SS energy: 0.988 (S_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: 302 Temperature: 1.000000 Total energy: -1145.191961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.191961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.079162 (E_RNA) where: Base-Base interactions energy: -809.035 where: short stacking energy: -341.542 Base-Backbone interact. energy: -0.893 local terms energy: -337.150854 where: bonds (distance) C4'-P energy: -55.178 bonds (distance) P-C4' energy: -61.566 flat angles C4'-P-C4' energy: -77.210 flat angles P-C4'-P energy: -46.651 tors. eta vs tors. theta energy: -96.545 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1051.988040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.988040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.958120 (E_RNA) where: Base-Base interactions energy: -723.135 where: short stacking energy: -309.577 Base-Backbone interact. energy: -1.498 local terms energy: -329.325626 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -61.896 flat angles C4'-P-C4' energy: -75.085 flat angles P-C4'-P energy: -51.787 tors. eta vs tors. theta energy: -89.473 Dist. restrs. and SS energy: 1.970 (S_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: 302 Temperature: 1.100000 Total energy: -954.662920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.662920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.883595 (E_RNA) where: Base-Base interactions energy: -639.349 where: short stacking energy: -297.534 Base-Backbone interact. energy: 0.415 local terms energy: -316.949856 where: bonds (distance) C4'-P energy: -67.820 bonds (distance) P-C4' energy: -62.545 flat angles C4'-P-C4' energy: -64.628 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -79.537 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1001.497242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.497242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.640625 (E_RNA) where: Base-Base interactions energy: -688.318 where: short stacking energy: -290.207 Base-Backbone interact. energy: -0.592 local terms energy: -317.730942 where: bonds (distance) C4'-P energy: -56.225 bonds (distance) P-C4' energy: -63.454 flat angles C4'-P-C4' energy: -66.806 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -88.392 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -867.935613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.935613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.966998 (E_RNA) where: Base-Base interactions energy: -581.513 where: short stacking energy: -244.169 Base-Backbone interact. energy: 0.228 local terms energy: -288.681679 where: bonds (distance) C4'-P energy: -57.141 bonds (distance) P-C4' energy: -56.097 flat angles C4'-P-C4' energy: -72.865 flat angles P-C4'-P energy: -41.286 tors. eta vs tors. theta energy: -61.293 Dist. restrs. and SS energy: 2.031 (S_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: 302 Temperature: 1.250000 Total energy: -871.992655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.992655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.593832 (E_RNA) where: Base-Base interactions energy: -591.368 where: short stacking energy: -244.411 Base-Backbone interact. energy: -0.926 local terms energy: -282.299701 where: bonds (distance) C4'-P energy: -57.259 bonds (distance) P-C4' energy: -58.873 flat angles C4'-P-C4' energy: -60.107 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -71.080 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -757.657710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.657710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.778535 (E_RNA) where: Base-Base interactions energy: -509.686 where: short stacking energy: -188.716 Base-Backbone interact. energy: 0.896 local terms energy: -253.988301 where: bonds (distance) C4'-P energy: -52.190 bonds (distance) P-C4' energy: -55.147 flat angles C4'-P-C4' energy: -54.441 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -53.388 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -736.758098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.758098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.897847 (E_RNA) where: Base-Base interactions energy: -496.899 where: short stacking energy: -204.354 Base-Backbone interact. energy: 4.360 local terms energy: -246.359433 where: bonds (distance) C4'-P energy: -55.903 bonds (distance) P-C4' energy: -68.157 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1257.807308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.807308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.027315 (E_RNA) where: Base-Base interactions energy: -869.700 where: short stacking energy: -347.311 Base-Backbone interact. energy: -1.589 local terms energy: -388.737841 where: bonds (distance) C4'-P energy: -67.398 bonds (distance) P-C4' energy: -70.643 flat angles C4'-P-C4' energy: -79.935 flat angles P-C4'-P energy: -62.972 tors. eta vs tors. theta energy: -107.790 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1152.552218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.552218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.576291 (E_RNA) where: Base-Base interactions energy: -796.972 where: short stacking energy: -325.368 Base-Backbone interact. energy: -0.725 local terms energy: -355.879001 where: bonds (distance) C4'-P energy: -70.284 bonds (distance) P-C4' energy: -62.680 flat angles C4'-P-C4' energy: -73.134 flat angles P-C4'-P energy: -56.250 tors. eta vs tors. theta energy: -93.530 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1169.950847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.950847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.947873 (E_RNA) where: Base-Base interactions energy: -792.271 where: short stacking energy: -351.596 Base-Backbone interact. energy: -0.958 local terms energy: -380.718787 where: bonds (distance) C4'-P energy: -74.636 bonds (distance) P-C4' energy: -71.101 flat angles C4'-P-C4' energy: -76.388 flat angles P-C4'-P energy: -50.255 tors. eta vs tors. theta energy: -108.338 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1076.392321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.392321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.803575 (E_RNA) where: Base-Base interactions energy: -743.672 where: short stacking energy: -315.822 Base-Backbone interact. energy: 6.133 local terms energy: -340.264554 where: bonds (distance) C4'-P energy: -67.597 bonds (distance) P-C4' energy: -70.345 flat angles C4'-P-C4' energy: -75.800 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -93.036 Dist. restrs. and SS energy: 1.411 (S_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: 303 Temperature: 1.100000 Total energy: -927.437613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.437613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.269062 (E_RNA) where: Base-Base interactions energy: -613.417 where: short stacking energy: -278.993 Base-Backbone interact. energy: -1.772 local terms energy: -313.080884 where: bonds (distance) C4'-P energy: -59.076 bonds (distance) P-C4' energy: -63.106 flat angles C4'-P-C4' energy: -66.491 flat angles P-C4'-P energy: -53.200 tors. eta vs tors. theta energy: -71.209 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -967.438988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.438988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.456016 (E_RNA) where: Base-Base interactions energy: -668.063 where: short stacking energy: -279.035 Base-Backbone interact. energy: -3.092 local terms energy: -297.300815 where: bonds (distance) C4'-P energy: -61.308 bonds (distance) P-C4' energy: -64.984 flat angles C4'-P-C4' energy: -63.251 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -74.980 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -885.392223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.392223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.586664 (E_RNA) where: Base-Base interactions energy: -586.366 where: short stacking energy: -258.272 Base-Backbone interact. energy: 0.719 local terms energy: -303.940371 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -67.636 flat angles C4'-P-C4' energy: -62.837 flat angles P-C4'-P energy: -46.493 tors. eta vs tors. theta energy: -74.125 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -883.906257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.906257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.014273 (E_RNA) where: Base-Base interactions energy: -591.195 where: short stacking energy: -249.072 Base-Backbone interact. energy: -2.467 local terms energy: -293.352058 where: bonds (distance) C4'-P energy: -61.323 bonds (distance) P-C4' energy: -56.452 flat angles C4'-P-C4' energy: -74.058 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -66.411 Dist. restrs. and SS energy: 3.108 (S_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: 303 Temperature: 1.300000 Total energy: -744.591595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.591595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.957078 (E_RNA) where: Base-Base interactions energy: -497.106 where: short stacking energy: -192.085 Base-Backbone interact. energy: 0.534 local terms energy: -254.385109 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -68.804 flat angles P-C4'-P energy: -47.687 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -675.979827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.979827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.587175 (E_RNA) where: Base-Base interactions energy: -442.102 where: short stacking energy: -183.131 Base-Backbone interact. energy: 3.039 local terms energy: -243.523720 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -54.549 flat angles C4'-P-C4' energy: -61.396 flat angles P-C4'-P energy: -43.306 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1249.010167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.010167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.606849 (E_RNA) where: Base-Base interactions energy: -876.378 where: short stacking energy: -349.181 Base-Backbone interact. energy: -2.761 local terms energy: -370.467472 where: bonds (distance) C4'-P energy: -59.288 bonds (distance) P-C4' energy: -74.100 flat angles C4'-P-C4' energy: -80.529 flat angles P-C4'-P energy: -49.626 tors. eta vs tors. theta energy: -106.924 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1148.468342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.468342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.310164 (E_RNA) where: Base-Base interactions energy: -817.136 where: short stacking energy: -350.656 Base-Backbone interact. energy: 0.041 local terms energy: -332.214452 where: bonds (distance) C4'-P energy: -54.385 bonds (distance) P-C4' energy: -63.219 flat angles C4'-P-C4' energy: -68.809 flat angles P-C4'-P energy: -52.440 tors. eta vs tors. theta energy: -93.362 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1147.322942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.322942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.473050 (E_RNA) where: Base-Base interactions energy: -785.512 where: short stacking energy: -344.559 Base-Backbone interact. energy: -0.698 local terms energy: -366.262509 where: bonds (distance) C4'-P energy: -64.200 bonds (distance) P-C4' energy: -70.045 flat angles C4'-P-C4' energy: -74.467 flat angles P-C4'-P energy: -52.631 tors. eta vs tors. theta energy: -104.920 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1092.266533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.266533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.497415 (E_RNA) where: Base-Base interactions energy: -752.776 where: short stacking energy: -312.297 Base-Backbone interact. energy: 1.056 local terms energy: -341.777540 where: bonds (distance) C4'-P energy: -61.074 bonds (distance) P-C4' energy: -67.948 flat angles C4'-P-C4' energy: -71.885 flat angles P-C4'-P energy: -45.518 tors. eta vs tors. theta energy: -95.352 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -991.598778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.598778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.121772 (E_RNA) where: Base-Base interactions energy: -655.066 where: short stacking energy: -282.395 Base-Backbone interact. energy: -1.883 local terms energy: -335.173196 where: bonds (distance) C4'-P energy: -60.743 bonds (distance) P-C4' energy: -64.634 flat angles C4'-P-C4' energy: -72.733 flat angles P-C4'-P energy: -51.969 tors. eta vs tors. theta energy: -85.095 Dist. restrs. and SS energy: 0.523 (S_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: 304 Temperature: 1.150000 Total energy: -919.719209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.719209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.548302 (E_RNA) where: Base-Base interactions energy: -620.921 where: short stacking energy: -284.008 Base-Backbone interact. energy: 1.638 local terms energy: -301.265100 where: bonds (distance) C4'-P energy: -56.410 bonds (distance) P-C4' energy: -63.299 flat angles C4'-P-C4' energy: -59.197 flat angles P-C4'-P energy: -40.341 tors. eta vs tors. theta energy: -82.018 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -886.802783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.802783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.836040 (E_RNA) where: Base-Base interactions energy: -588.320 where: short stacking energy: -248.541 Base-Backbone interact. energy: -0.866 local terms energy: -303.649995 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -68.143 flat angles C4'-P-C4' energy: -64.086 flat angles P-C4'-P energy: -48.046 tors. eta vs tors. theta energy: -67.922 Dist. restrs. and SS energy: 6.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -864.109505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.109505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.005271 (E_RNA) where: Base-Base interactions energy: -587.655 where: short stacking energy: -248.863 Base-Backbone interact. energy: -0.595 local terms energy: -276.755157 where: bonds (distance) C4'-P energy: -59.567 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -64.507 flat angles P-C4'-P energy: -46.094 tors. eta vs tors. theta energy: -63.981 Dist. restrs. and SS energy: 0.896 (S_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: 304 Temperature: 1.300000 Total energy: -798.211091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.211091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.204085 (E_RNA) where: Base-Base interactions energy: -556.090 where: short stacking energy: -244.997 Base-Backbone interact. energy: 0.926 local terms energy: -244.040110 where: bonds (distance) C4'-P energy: -55.974 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -54.363 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -677.661671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.661671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.030774 (E_RNA) where: Base-Base interactions energy: -449.001 where: short stacking energy: -179.416 Base-Backbone interact. energy: 4.489 local terms energy: -238.518559 where: bonds (distance) C4'-P energy: -60.008 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -55.759 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1259.398512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.398512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.300002 (E_RNA) where: Base-Base interactions energy: -883.183 where: short stacking energy: -367.823 Base-Backbone interact. energy: -1.183 local terms energy: -379.933990 where: bonds (distance) C4'-P energy: -62.041 bonds (distance) P-C4' energy: -65.651 flat angles C4'-P-C4' energy: -87.629 flat angles P-C4'-P energy: -55.047 tors. eta vs tors. theta energy: -109.566 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1171.212242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.212242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.798286 (E_RNA) where: Base-Base interactions energy: -821.102 where: short stacking energy: -356.135 Base-Backbone interact. energy: -0.196 local terms energy: -350.500466 where: bonds (distance) C4'-P energy: -67.128 bonds (distance) P-C4' energy: -57.635 flat angles C4'-P-C4' energy: -70.955 flat angles P-C4'-P energy: -55.034 tors. eta vs tors. theta energy: -99.748 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1125.404080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.404080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.332207 (E_RNA) where: Base-Base interactions energy: -766.453 where: short stacking energy: -327.358 Base-Backbone interact. energy: -0.426 local terms energy: -359.453728 where: bonds (distance) C4'-P energy: -69.764 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -84.216 flat angles P-C4'-P energy: -54.923 tors. eta vs tors. theta energy: -97.644 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1025.272823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.272823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.690398 (E_RNA) where: Base-Base interactions energy: -692.461 where: short stacking energy: -296.016 Base-Backbone interact. energy: 6.455 local terms energy: -342.684241 where: bonds (distance) C4'-P energy: -71.967 bonds (distance) P-C4' energy: -61.179 flat angles C4'-P-C4' energy: -71.624 flat angles P-C4'-P energy: -44.127 tors. eta vs tors. theta energy: -93.787 Dist. restrs. and SS energy: 3.418 (S_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: 305 Temperature: 1.100000 Total energy: -1045.829851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.829851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.788303 (E_RNA) where: Base-Base interactions energy: -721.187 where: short stacking energy: -299.963 Base-Backbone interact. energy: 1.530 local terms energy: -327.131768 where: bonds (distance) C4'-P energy: -61.934 bonds (distance) P-C4' energy: -73.548 flat angles C4'-P-C4' energy: -56.630 flat angles P-C4'-P energy: -45.793 tors. eta vs tors. theta energy: -89.226 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -903.707010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.707010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.038921 (E_RNA) where: Base-Base interactions energy: -600.847 where: short stacking energy: -239.459 Base-Backbone interact. energy: -0.241 local terms energy: -303.950773 where: bonds (distance) C4'-P energy: -68.610 bonds (distance) P-C4' energy: -61.252 flat angles C4'-P-C4' energy: -64.604 flat angles P-C4'-P energy: -43.858 tors. eta vs tors. theta energy: -65.627 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. 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: -875.771879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.771879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.952271 (E_RNA) where: Base-Base interactions energy: -606.253 where: short stacking energy: -258.275 Base-Backbone interact. energy: -1.542 local terms energy: -271.156741 where: bonds (distance) C4'-P energy: -58.328 bonds (distance) P-C4' energy: -55.260 flat angles C4'-P-C4' energy: -64.978 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -59.357 Dist. restrs. and SS energy: 3.180 (S_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: 305 Temperature: 1.250000 Total energy: -809.543422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.543422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.153908 (E_RNA) where: Base-Base interactions energy: -548.392 where: short stacking energy: -223.503 Base-Backbone interact. energy: -0.618 local terms energy: -261.144163 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -57.467 flat angles C4'-P-C4' energy: -65.912 flat angles P-C4'-P energy: -39.473 tors. eta vs tors. theta energy: -55.557 Dist. restrs. and SS energy: 0.610 (S_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: 305 Temperature: 1.300000 Total energy: -793.580203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.580203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.987696 (E_RNA) where: Base-Base interactions energy: -545.230 where: short stacking energy: -229.220 Base-Backbone interact. energy: 4.759 local terms energy: -254.515883 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -58.506 flat angles P-C4'-P energy: -48.698 tors. eta vs tors. theta energy: -57.743 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -717.640573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.640573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.797972 (E_RNA) where: Base-Base interactions energy: -482.717 where: short stacking energy: -187.288 Base-Backbone interact. energy: -0.547 local terms energy: -237.534207 where: bonds (distance) C4'-P energy: -58.670 bonds (distance) P-C4' energy: -59.252 flat angles C4'-P-C4' energy: -57.930 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -28.711 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1277.263412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.263412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.389966 (E_RNA) where: Base-Base interactions energy: -904.072 where: short stacking energy: -349.750 Base-Backbone interact. energy: -1.272 local terms energy: -373.046164 where: bonds (distance) C4'-P energy: -71.229 bonds (distance) P-C4' energy: -60.796 flat angles C4'-P-C4' energy: -75.748 flat angles P-C4'-P energy: -55.813 tors. eta vs tors. theta energy: -109.461 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1191.541793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.541793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.838122 (E_RNA) where: Base-Base interactions energy: -846.969 where: short stacking energy: -346.705 Base-Backbone interact. energy: -0.928 local terms energy: -344.940968 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -67.258 flat angles C4'-P-C4' energy: -80.925 flat angles P-C4'-P energy: -51.783 tors. eta vs tors. theta energy: -98.520 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1113.653184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.653184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.234280 (E_RNA) where: Base-Base interactions energy: -771.207 where: short stacking energy: -330.904 Base-Backbone interact. energy: 0.062 local terms energy: -344.089541 where: bonds (distance) C4'-P energy: -57.483 bonds (distance) P-C4' energy: -67.619 flat angles C4'-P-C4' energy: -73.475 flat angles P-C4'-P energy: -44.914 tors. eta vs tors. theta energy: -100.598 Dist. restrs. and SS energy: 1.581 (S_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: 306 Temperature: 1.050000 Total energy: -1049.055143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.055143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.109101 (E_RNA) where: Base-Base interactions energy: -719.455 where: short stacking energy: -306.636 Base-Backbone interact. energy: -2.572 local terms energy: -329.081460 where: bonds (distance) C4'-P energy: -55.842 bonds (distance) P-C4' energy: -60.517 flat angles C4'-P-C4' energy: -67.901 flat angles P-C4'-P energy: -48.855 tors. eta vs tors. theta energy: -95.966 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1030.685489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.685489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.702215 (E_RNA) where: Base-Base interactions energy: -698.621 where: short stacking energy: -305.968 Base-Backbone interact. energy: -1.023 local terms energy: -339.058471 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -69.635 flat angles C4'-P-C4' energy: -73.818 flat angles P-C4'-P energy: -46.979 tors. eta vs tors. theta energy: -99.943 Dist. restrs. and SS energy: 8.017 (S_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: 306 Temperature: 1.150000 Total energy: -886.773726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.773726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.848215 (E_RNA) where: Base-Base interactions energy: -595.293 where: short stacking energy: -247.047 Base-Backbone interact. energy: -1.430 local terms energy: -292.125515 where: bonds (distance) C4'-P energy: -65.340 bonds (distance) P-C4' energy: -62.798 flat angles C4'-P-C4' energy: -65.589 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -74.176 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -845.504662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.504662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.813825 (E_RNA) where: Base-Base interactions energy: -555.427 where: short stacking energy: -231.132 Base-Backbone interact. energy: -1.614 local terms energy: -289.773005 where: bonds (distance) C4'-P energy: -59.356 bonds (distance) P-C4' energy: -66.997 flat angles C4'-P-C4' energy: -60.616 flat angles P-C4'-P energy: -42.495 tors. eta vs tors. theta energy: -60.310 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -790.717018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.717018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.740643 (E_RNA) where: Base-Base interactions energy: -530.011 where: short stacking energy: -224.406 Base-Backbone interact. energy: -1.520 local terms energy: -262.209299 where: bonds (distance) C4'-P energy: -62.292 bonds (distance) P-C4' energy: -60.506 flat angles C4'-P-C4' energy: -57.308 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 3.024 (S_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: 306 Temperature: 1.300000 Total energy: -830.809109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.809109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.220354 (E_RNA) where: Base-Base interactions energy: -563.382 where: short stacking energy: -243.032 Base-Backbone interact. energy: -1.236 local terms energy: -269.601518 where: bonds (distance) C4'-P energy: -52.221 bonds (distance) P-C4' energy: -62.338 flat angles C4'-P-C4' energy: -58.991 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -62.441 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -721.761609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.761609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.963294 (E_RNA) where: Base-Base interactions energy: -464.241 where: short stacking energy: -195.552 Base-Backbone interact. energy: -0.714 local terms energy: -261.007877 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -63.183 flat angles C4'-P-C4' energy: -61.901 flat angles P-C4'-P energy: -44.931 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1255.039246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.039246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.724143 (E_RNA) where: Base-Base interactions energy: -884.001 where: short stacking energy: -342.609 Base-Backbone interact. energy: -1.300 local terms energy: -371.423376 where: bonds (distance) C4'-P energy: -68.152 bonds (distance) P-C4' energy: -66.004 flat angles C4'-P-C4' energy: -76.064 flat angles P-C4'-P energy: -58.871 tors. eta vs tors. theta energy: -102.332 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1167.942277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.942277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.439438 (E_RNA) where: Base-Base interactions energy: -824.253 where: short stacking energy: -352.221 Base-Backbone interact. energy: 1.477 local terms energy: -346.664016 where: bonds (distance) C4'-P energy: -63.195 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -78.626 flat angles P-C4'-P energy: -54.911 tors. eta vs tors. theta energy: -100.833 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1129.958227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.958227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.020684 (E_RNA) where: Base-Base interactions energy: -775.225 where: short stacking energy: -340.820 Base-Backbone interact. energy: -0.029 local terms energy: -355.766748 where: bonds (distance) C4'-P energy: -57.151 bonds (distance) P-C4' energy: -70.846 flat angles C4'-P-C4' energy: -71.343 flat angles P-C4'-P energy: -49.060 tors. eta vs tors. theta energy: -107.367 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1025.697672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.697672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.077295 (E_RNA) where: Base-Base interactions energy: -681.763 where: short stacking energy: -291.582 Base-Backbone interact. energy: -2.263 local terms energy: -344.051423 where: bonds (distance) C4'-P energy: -67.892 bonds (distance) P-C4' energy: -72.353 flat angles C4'-P-C4' energy: -70.302 flat angles P-C4'-P energy: -48.733 tors. eta vs tors. theta energy: -84.771 Dist. restrs. and SS energy: 2.380 (S_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: 307 Temperature: 1.100000 Total energy: -1043.351459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.351459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.677999 (E_RNA) where: Base-Base interactions energy: -726.311 where: short stacking energy: -304.161 Base-Backbone interact. energy: -1.785 local terms energy: -317.582292 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -71.004 flat angles C4'-P-C4' energy: -62.171 flat angles P-C4'-P energy: -54.246 tors. eta vs tors. theta energy: -82.207 Dist. restrs. and SS energy: 2.327 (S_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: 307 Temperature: 1.150000 Total energy: -942.268139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.268139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.032433 (E_RNA) where: Base-Base interactions energy: -648.853 where: short stacking energy: -265.446 Base-Backbone interact. energy: 3.529 local terms energy: -297.708558 where: bonds (distance) C4'-P energy: -58.723 bonds (distance) P-C4' energy: -55.590 flat angles C4'-P-C4' energy: -70.873 flat angles P-C4'-P energy: -40.429 tors. eta vs tors. theta energy: -72.093 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -851.278752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.278752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.543215 (E_RNA) where: Base-Base interactions energy: -561.778 where: short stacking energy: -239.030 Base-Backbone interact. energy: 1.844 local terms energy: -293.608440 where: bonds (distance) C4'-P energy: -51.897 bonds (distance) P-C4' energy: -65.356 flat angles C4'-P-C4' energy: -67.698 flat angles P-C4'-P energy: -43.869 tors. eta vs tors. theta energy: -64.788 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -842.578110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.578110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.784587 (E_RNA) where: Base-Base interactions energy: -572.289 where: short stacking energy: -243.527 Base-Backbone interact. energy: -2.373 local terms energy: -271.123187 where: bonds (distance) C4'-P energy: -61.255 bonds (distance) P-C4' energy: -56.018 flat angles C4'-P-C4' energy: -59.731 flat angles P-C4'-P energy: -40.068 tors. eta vs tors. theta energy: -54.051 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -784.910265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.910265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.637294 (E_RNA) where: Base-Base interactions energy: -513.841 where: short stacking energy: -235.330 Base-Backbone interact. energy: -0.692 local terms energy: -273.103656 where: bonds (distance) C4'-P energy: -59.220 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -60.456 flat angles P-C4'-P energy: -43.794 tors. eta vs tors. theta energy: -53.821 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -685.128799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.128799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.025749 (E_RNA) where: Base-Base interactions energy: -449.334 where: short stacking energy: -206.534 Base-Backbone interact. energy: 0.150 local terms energy: -239.840964 where: bonds (distance) C4'-P energy: -49.551 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -70.391 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1260.844679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.844679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.594826 (E_RNA) where: Base-Base interactions energy: -888.348 where: short stacking energy: -348.036 Base-Backbone interact. energy: -1.836 local terms energy: -373.410815 where: bonds (distance) C4'-P energy: -70.208 bonds (distance) P-C4' energy: -60.327 flat angles C4'-P-C4' energy: -79.513 flat angles P-C4'-P energy: -51.533 tors. eta vs tors. theta energy: -111.830 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. 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: -1165.546374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.546374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.147400 (E_RNA) where: Base-Base interactions energy: -799.296 where: short stacking energy: -316.500 Base-Backbone interact. energy: -1.870 local terms energy: -365.981255 where: bonds (distance) C4'-P energy: -71.447 bonds (distance) P-C4' energy: -69.377 flat angles C4'-P-C4' energy: -74.208 flat angles P-C4'-P energy: -57.995 tors. eta vs tors. theta energy: -92.954 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1127.741558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.741558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.810469 (E_RNA) where: Base-Base interactions energy: -775.440 where: short stacking energy: -342.057 Base-Backbone interact. energy: -0.579 local terms energy: -352.790762 where: bonds (distance) C4'-P energy: -66.616 bonds (distance) P-C4' energy: -60.870 flat angles C4'-P-C4' energy: -71.458 flat angles P-C4'-P energy: -53.248 tors. eta vs tors. theta energy: -100.599 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1066.602865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.602865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.716857 (E_RNA) where: Base-Base interactions energy: -743.027 where: short stacking energy: -322.270 Base-Backbone interact. energy: -1.315 local terms energy: -326.374189 where: bonds (distance) C4'-P energy: -67.650 bonds (distance) P-C4' energy: -63.565 flat angles C4'-P-C4' energy: -64.151 flat angles P-C4'-P energy: -42.676 tors. eta vs tors. theta energy: -88.332 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1031.643180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.643180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.072122 (E_RNA) where: Base-Base interactions energy: -704.144 where: short stacking energy: -287.054 Base-Backbone interact. energy: -1.399 local terms energy: -329.530043 where: bonds (distance) C4'-P energy: -57.879 bonds (distance) P-C4' energy: -62.922 flat angles C4'-P-C4' energy: -74.430 flat angles P-C4'-P energy: -43.994 tors. eta vs tors. theta energy: -90.305 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -910.813231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.813231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.544166 (E_RNA) where: Base-Base interactions energy: -610.621 where: short stacking energy: -279.229 Base-Backbone interact. energy: 0.267 local terms energy: -302.190088 where: bonds (distance) C4'-P energy: -56.405 bonds (distance) P-C4' energy: -63.273 flat angles C4'-P-C4' energy: -77.168 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -68.837 Dist. restrs. and SS energy: 1.731 (S_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: 308 Temperature: 1.200000 Total energy: -841.408607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.408607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.624651 (E_RNA) where: Base-Base interactions energy: -548.128 where: short stacking energy: -235.348 Base-Backbone interact. energy: 0.622 local terms energy: -295.118679 where: bonds (distance) C4'-P energy: -62.064 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -83.514 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -58.724 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -797.402007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.402007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.476681 (E_RNA) where: Base-Base interactions energy: -515.944 where: short stacking energy: -205.808 Base-Backbone interact. energy: 0.011 local terms energy: -286.543834 where: bonds (distance) C4'-P energy: -62.008 bonds (distance) P-C4' energy: -76.935 flat angles C4'-P-C4' energy: -65.164 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -757.703607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.703607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.122937 (E_RNA) where: Base-Base interactions energy: -504.533 where: short stacking energy: -204.506 Base-Backbone interact. energy: -1.078 local terms energy: -255.512490 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -60.548 flat angles C4'-P-C4' energy: -65.490 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 3.419 (S_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: 308 Temperature: 1.350000 Total energy: -738.390197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.390197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.506913 (E_RNA) where: Base-Base interactions energy: -479.042 where: short stacking energy: -207.696 Base-Backbone interact. energy: 0.222 local terms energy: -262.687349 where: bonds (distance) C4'-P energy: -54.590 bonds (distance) P-C4' energy: -65.387 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -39.885 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1258.575827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.575827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.332314 (E_RNA) where: Base-Base interactions energy: -889.785 where: short stacking energy: -359.139 Base-Backbone interact. energy: -0.638 local terms energy: -368.909689 where: bonds (distance) C4'-P energy: -69.582 bonds (distance) P-C4' energy: -59.833 flat angles C4'-P-C4' energy: -80.134 flat angles P-C4'-P energy: -48.711 tors. eta vs tors. theta energy: -110.649 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1142.910894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.910894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.789307 (E_RNA) where: Base-Base interactions energy: -777.023 where: short stacking energy: -337.615 Base-Backbone interact. energy: -0.862 local terms energy: -365.904211 where: bonds (distance) C4'-P energy: -60.289 bonds (distance) P-C4' energy: -68.444 flat angles C4'-P-C4' energy: -79.985 flat angles P-C4'-P energy: -57.812 tors. eta vs tors. theta energy: -99.374 Dist. restrs. and SS energy: 0.878 (S_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: 309 Temperature: 1.000000 Total energy: -1097.751193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.751193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.847818 (E_RNA) where: Base-Base interactions energy: -754.198 where: short stacking energy: -299.817 Base-Backbone interact. energy: -0.529 local terms energy: -345.120471 where: bonds (distance) C4'-P energy: -66.148 bonds (distance) P-C4' energy: -70.141 flat angles C4'-P-C4' energy: -67.305 flat angles P-C4'-P energy: -47.086 tors. eta vs tors. theta energy: -94.440 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1020.338935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.338935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.771135 (E_RNA) where: Base-Base interactions energy: -688.239 where: short stacking energy: -282.655 Base-Backbone interact. energy: -2.299 local terms energy: -331.233027 where: bonds (distance) C4'-P energy: -71.385 bonds (distance) P-C4' energy: -65.876 flat angles C4'-P-C4' energy: -68.493 flat angles P-C4'-P energy: -42.034 tors. eta vs tors. theta energy: -83.445 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1038.495487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.495487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.972632 (E_RNA) where: Base-Base interactions energy: -697.129 where: short stacking energy: -298.804 Base-Backbone interact. energy: -3.487 local terms energy: -338.356837 where: bonds (distance) C4'-P energy: -62.658 bonds (distance) P-C4' energy: -64.509 flat angles C4'-P-C4' energy: -78.529 flat angles P-C4'-P energy: -44.255 tors. eta vs tors. theta energy: -88.407 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -901.599274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.599274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.515289 (E_RNA) where: Base-Base interactions energy: -604.737 where: short stacking energy: -265.938 Base-Backbone interact. energy: -1.589 local terms energy: -296.190058 where: bonds (distance) C4'-P energy: -59.208 bonds (distance) P-C4' energy: -58.483 flat angles C4'-P-C4' energy: -69.196 flat angles P-C4'-P energy: -39.636 tors. eta vs tors. theta energy: -69.666 Dist. restrs. and SS energy: 0.916 (S_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: 309 Temperature: 1.200000 Total energy: -839.078581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.078581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.443218 (E_RNA) where: Base-Base interactions energy: -557.730 where: short stacking energy: -241.551 Base-Backbone interact. energy: -0.046 local terms energy: -281.667179 where: bonds (distance) C4'-P energy: -60.609 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -65.101 flat angles P-C4'-P energy: -44.958 tors. eta vs tors. theta energy: -58.355 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -824.520505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.520505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.635083 (E_RNA) where: Base-Base interactions energy: -566.080 where: short stacking energy: -233.101 Base-Backbone interact. energy: -0.851 local terms energy: -263.704423 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -49.592 tors. eta vs tors. theta energy: -52.774 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -746.463412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.463412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.401739 (E_RNA) where: Base-Base interactions energy: -500.817 where: short stacking energy: -221.307 Base-Backbone interact. energy: -1.095 local terms energy: -248.490218 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -63.610 flat angles C4'-P-C4' energy: -65.384 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: 3.938 (S_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: 309 Temperature: 1.350000 Total energy: -697.187648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.187648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.637424 (E_RNA) where: Base-Base interactions energy: -475.356 where: short stacking energy: -188.718 Base-Backbone interact. energy: -0.290 local terms energy: -227.991184 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -56.581 flat angles C4'-P-C4' energy: -65.330 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1264.205799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.205799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.425092 (E_RNA) where: Base-Base interactions energy: -883.782 where: short stacking energy: -359.976 Base-Backbone interact. energy: -2.203 local terms energy: -379.439569 where: bonds (distance) C4'-P energy: -67.588 bonds (distance) P-C4' energy: -73.439 flat angles C4'-P-C4' energy: -76.436 flat angles P-C4'-P energy: -57.358 tors. eta vs tors. theta energy: -104.619 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1134.281452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.281452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.603692 (E_RNA) where: Base-Base interactions energy: -767.571 where: short stacking energy: -330.933 Base-Backbone interact. energy: -2.078 local terms energy: -370.955521 where: bonds (distance) C4'-P energy: -63.386 bonds (distance) P-C4' energy: -65.452 flat angles C4'-P-C4' energy: -82.620 flat angles P-C4'-P energy: -59.411 tors. eta vs tors. theta energy: -100.087 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1139.215448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.215448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.897200 (E_RNA) where: Base-Base interactions energy: -788.949 where: short stacking energy: -330.612 Base-Backbone interact. energy: -1.094 local terms energy: -349.853908 where: bonds (distance) C4'-P energy: -64.657 bonds (distance) P-C4' energy: -68.690 flat angles C4'-P-C4' energy: -73.977 flat angles P-C4'-P energy: -48.568 tors. eta vs tors. theta energy: -93.962 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1020.162587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.162587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.881879 (E_RNA) where: Base-Base interactions energy: -692.732 where: short stacking energy: -314.480 Base-Backbone interact. energy: -0.909 local terms energy: -329.241486 where: bonds (distance) C4'-P energy: -58.808 bonds (distance) P-C4' energy: -65.748 flat angles C4'-P-C4' energy: -72.907 flat angles P-C4'-P energy: -51.422 tors. eta vs tors. theta energy: -80.357 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1034.711540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.711540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.344199 (E_RNA) where: Base-Base interactions energy: -684.845 where: short stacking energy: -274.861 Base-Backbone interact. energy: -1.321 local terms energy: -349.178819 where: bonds (distance) C4'-P energy: -77.154 bonds (distance) P-C4' energy: -59.022 flat angles C4'-P-C4' energy: -60.907 flat angles P-C4'-P energy: -56.474 tors. eta vs tors. theta energy: -95.622 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -907.413097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.413097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.132855 (E_RNA) where: Base-Base interactions energy: -590.879 where: short stacking energy: -257.823 Base-Backbone interact. energy: 1.425 local terms energy: -324.679323 where: bonds (distance) C4'-P energy: -63.854 bonds (distance) P-C4' energy: -66.878 flat angles C4'-P-C4' energy: -63.792 flat angles P-C4'-P energy: -52.511 tors. eta vs tors. theta energy: -77.645 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -877.708911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.708911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.446963 (E_RNA) where: Base-Base interactions energy: -589.399 where: short stacking energy: -252.087 Base-Backbone interact. energy: -0.814 local terms energy: -289.234599 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -60.624 flat angles C4'-P-C4' energy: -64.874 flat angles P-C4'-P energy: -42.026 tors. eta vs tors. theta energy: -73.700 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -794.387738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.387738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.131745 (E_RNA) where: Base-Base interactions energy: -553.875 where: short stacking energy: -227.389 Base-Backbone interact. energy: 1.926 local terms energy: -245.182797 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -60.693 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -729.872173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.872173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.138963 (E_RNA) where: Base-Base interactions energy: -493.122 where: short stacking energy: -212.527 Base-Backbone interact. energy: 2.527 local terms energy: -242.543253 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -65.189 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -740.137567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.137567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.738064 (E_RNA) where: Base-Base interactions energy: -522.752 where: short stacking energy: -223.352 Base-Backbone interact. energy: 7.290 local terms energy: -226.276609 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -41.162 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1259.604157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.604157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.282543 (E_RNA) where: Base-Base interactions energy: -863.249 where: short stacking energy: -360.921 Base-Backbone interact. energy: -1.499 local terms energy: -395.535088 where: bonds (distance) C4'-P energy: -81.000 bonds (distance) P-C4' energy: -71.873 flat angles C4'-P-C4' energy: -85.793 flat angles P-C4'-P energy: -48.832 tors. eta vs tors. theta energy: -108.037 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1183.051726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.051726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.621100 (E_RNA) where: Base-Base interactions energy: -821.268 where: short stacking energy: -330.889 Base-Backbone interact. energy: -0.556 local terms energy: -365.797383 where: bonds (distance) C4'-P energy: -69.591 bonds (distance) P-C4' energy: -72.283 flat angles C4'-P-C4' energy: -77.438 flat angles P-C4'-P energy: -47.924 tors. eta vs tors. theta energy: -98.562 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1107.698196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.698196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.253537 (E_RNA) where: Base-Base interactions energy: -775.263 where: short stacking energy: -325.125 Base-Backbone interact. energy: -0.311 local terms energy: -333.679745 where: bonds (distance) C4'-P energy: -68.375 bonds (distance) P-C4' energy: -56.630 flat angles C4'-P-C4' energy: -75.521 flat angles P-C4'-P energy: -42.275 tors. eta vs tors. theta energy: -90.878 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1053.648505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.648505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.269158 (E_RNA) where: Base-Base interactions energy: -730.104 where: short stacking energy: -299.273 Base-Backbone interact. energy: -1.248 local terms energy: -326.917885 where: bonds (distance) C4'-P energy: -64.911 bonds (distance) P-C4' energy: -63.150 flat angles C4'-P-C4' energy: -72.506 flat angles P-C4'-P energy: -49.387 tors. eta vs tors. theta energy: -76.964 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1018.490922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.490922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.408782 (E_RNA) where: Base-Base interactions energy: -696.177 where: short stacking energy: -310.552 Base-Backbone interact. energy: -1.949 local terms energy: -321.282597 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -67.327 flat angles C4'-P-C4' energy: -75.303 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -87.005 Dist. restrs. and SS energy: 0.918 (S_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: -918.763339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.763339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.388976 (E_RNA) where: Base-Base interactions energy: -610.493 where: short stacking energy: -274.677 Base-Backbone interact. energy: -1.816 local terms energy: -308.080088 where: bonds (distance) C4'-P energy: -63.945 bonds (distance) P-C4' energy: -59.884 flat angles C4'-P-C4' energy: -65.471 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -77.177 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -843.793657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.793657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.678039 (E_RNA) where: Base-Base interactions energy: -566.584 where: short stacking energy: -247.713 Base-Backbone interact. energy: -1.677 local terms energy: -277.417039 where: bonds (distance) C4'-P energy: -52.265 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -62.592 flat angles P-C4'-P energy: -51.611 tors. eta vs tors. theta energy: -66.695 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -769.733834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.733834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.824541 (E_RNA) where: Base-Base interactions energy: -522.364 where: short stacking energy: -207.148 Base-Backbone interact. energy: 1.556 local terms energy: -250.017146 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -57.541 flat angles C4'-P-C4' energy: -65.904 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 1.091 (S_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: 311 Temperature: 1.300000 Total energy: -756.614504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.614504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.120060 (E_RNA) where: Base-Base interactions energy: -488.008 where: short stacking energy: -211.666 Base-Backbone interact. energy: -0.020 local terms energy: -274.091934 where: bonds (distance) C4'-P energy: -61.239 bonds (distance) P-C4' energy: -62.677 flat angles C4'-P-C4' energy: -63.306 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -745.212769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.212769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.653791 (E_RNA) where: Base-Base interactions energy: -515.215 where: short stacking energy: -222.185 Base-Backbone interact. energy: 7.044 local terms energy: -238.482996 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -42.671 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1252.480955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.480955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.350961 (E_RNA) where: Base-Base interactions energy: -870.982 where: short stacking energy: -366.056 Base-Backbone interact. energy: -2.063 local terms energy: -380.306666 where: bonds (distance) C4'-P energy: -72.020 bonds (distance) P-C4' energy: -71.151 flat angles C4'-P-C4' energy: -80.796 flat angles P-C4'-P energy: -51.803 tors. eta vs tors. theta energy: -104.537 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1190.076810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.076810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.966588 (E_RNA) where: Base-Base interactions energy: -820.562 where: short stacking energy: -325.467 Base-Backbone interact. energy: -1.075 local terms energy: -372.328838 where: bonds (distance) C4'-P energy: -75.145 bonds (distance) P-C4' energy: -73.916 flat angles C4'-P-C4' energy: -78.046 flat angles P-C4'-P energy: -49.468 tors. eta vs tors. theta energy: -95.753 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1104.468604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.468604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.547303 (E_RNA) where: Base-Base interactions energy: -759.901 where: short stacking energy: -335.642 Base-Backbone interact. energy: -1.032 local terms energy: -347.614116 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -67.319 flat angles C4'-P-C4' energy: -69.323 flat angles P-C4'-P energy: -50.687 tors. eta vs tors. theta energy: -104.262 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1050.826714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.826714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.942369 (E_RNA) where: Base-Base interactions energy: -705.026 where: short stacking energy: -292.871 Base-Backbone interact. energy: 0.360 local terms energy: -348.276155 where: bonds (distance) C4'-P energy: -61.738 bonds (distance) P-C4' energy: -69.069 flat angles C4'-P-C4' energy: -73.901 flat angles P-C4'-P energy: -56.214 tors. eta vs tors. theta energy: -87.355 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1023.393472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.393472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.906279 (E_RNA) where: Base-Base interactions energy: -727.062 where: short stacking energy: -306.626 Base-Backbone interact. energy: -2.170 local terms energy: -294.674731 where: bonds (distance) C4'-P energy: -55.444 bonds (distance) P-C4' energy: -57.863 flat angles C4'-P-C4' energy: -60.838 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -87.193 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -882.965169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.965169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.729147 (E_RNA) where: Base-Base interactions energy: -589.553 where: short stacking energy: -267.682 Base-Backbone interact. energy: -1.191 local terms energy: -292.985275 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -66.069 flat angles C4'-P-C4' energy: -65.260 flat angles P-C4'-P energy: -41.666 tors. eta vs tors. theta energy: -63.182 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -857.939520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.939520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.262166 (E_RNA) where: Base-Base interactions energy: -563.457 where: short stacking energy: -248.950 Base-Backbone interact. energy: -0.529 local terms energy: -295.275535 where: bonds (distance) C4'-P energy: -59.438 bonds (distance) P-C4' energy: -57.987 flat angles C4'-P-C4' energy: -67.022 flat angles P-C4'-P energy: -48.538 tors. eta vs tors. theta energy: -62.290 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. 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: -792.156594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.156594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.434003 (E_RNA) where: Base-Base interactions energy: -524.419 where: short stacking energy: -235.335 Base-Backbone interact. energy: -2.351 local terms energy: -269.664086 where: bonds (distance) C4'-P energy: -61.304 bonds (distance) P-C4' energy: -63.700 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -60.556 Dist. restrs. and SS energy: 4.277 (S_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: 312 Temperature: 1.300000 Total energy: -763.842457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.842457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.798992 (E_RNA) where: Base-Base interactions energy: -507.806 where: short stacking energy: -221.268 Base-Backbone interact. energy: -2.492 local terms energy: -254.501046 where: bonds (distance) C4'-P energy: -52.790 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -69.087 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -53.569 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -722.900859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.900859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.127128 (E_RNA) where: Base-Base interactions energy: -467.427 where: short stacking energy: -204.843 Base-Backbone interact. energy: -0.101 local terms energy: -261.599176 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -61.155 flat angles C4'-P-C4' energy: -62.886 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -52.669 Dist. restrs. and SS energy: 6.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1254.878051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.878051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.323199 (E_RNA) where: Base-Base interactions energy: -873.096 where: short stacking energy: -363.196 Base-Backbone interact. energy: -1.559 local terms energy: -380.668589 where: bonds (distance) C4'-P energy: -76.102 bonds (distance) P-C4' energy: -66.599 flat angles C4'-P-C4' energy: -71.472 flat angles P-C4'-P energy: -56.529 tors. eta vs tors. theta energy: -109.966 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. 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: -1187.020135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.020135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.202405 (E_RNA) where: Base-Base interactions energy: -826.887 where: short stacking energy: -353.216 Base-Backbone interact. energy: -0.470 local terms energy: -363.845410 where: bonds (distance) C4'-P energy: -73.384 bonds (distance) P-C4' energy: -62.955 flat angles C4'-P-C4' energy: -73.482 flat angles P-C4'-P energy: -47.820 tors. eta vs tors. theta energy: -106.205 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1127.808416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.808416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.881143 (E_RNA) where: Base-Base interactions energy: -767.088 where: short stacking energy: -346.792 Base-Backbone interact. energy: -1.584 local terms energy: -360.208960 where: bonds (distance) C4'-P energy: -56.213 bonds (distance) P-C4' energy: -71.038 flat angles C4'-P-C4' energy: -80.906 flat angles P-C4'-P energy: -51.043 tors. eta vs tors. theta energy: -101.008 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1059.822681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.822681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.516901 (E_RNA) where: Base-Base interactions energy: -717.521 where: short stacking energy: -292.039 Base-Backbone interact. energy: 0.461 local terms energy: -345.457294 where: bonds (distance) C4'-P energy: -67.678 bonds (distance) P-C4' energy: -71.436 flat angles C4'-P-C4' energy: -72.048 flat angles P-C4'-P energy: -52.867 tors. eta vs tors. theta energy: -81.428 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1032.917116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.917116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.474592 (E_RNA) where: Base-Base interactions energy: -719.463 where: short stacking energy: -301.763 Base-Backbone interact. energy: -1.594 local terms energy: -312.416936 where: bonds (distance) C4'-P energy: -55.007 bonds (distance) P-C4' energy: -55.826 flat angles C4'-P-C4' energy: -75.599 flat angles P-C4'-P energy: -41.209 tors. eta vs tors. theta energy: -84.776 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -862.352698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.352698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.156430 (E_RNA) where: Base-Base interactions energy: -558.540 where: short stacking energy: -244.842 Base-Backbone interact. energy: 0.048 local terms energy: -304.664733 where: bonds (distance) C4'-P energy: -54.186 bonds (distance) P-C4' energy: -66.158 flat angles C4'-P-C4' energy: -73.638 flat angles P-C4'-P energy: -49.023 tors. eta vs tors. theta energy: -61.660 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -866.696034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.696034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.408372 (E_RNA) where: Base-Base interactions energy: -580.855 where: short stacking energy: -251.150 Base-Backbone interact. energy: 1.882 local terms energy: -292.434991 where: bonds (distance) C4'-P energy: -54.354 bonds (distance) P-C4' energy: -67.423 flat angles C4'-P-C4' energy: -60.126 flat angles P-C4'-P energy: -40.736 tors. eta vs tors. theta energy: -69.796 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -818.539202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.539202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.745104 (E_RNA) where: Base-Base interactions energy: -553.210 where: short stacking energy: -235.655 Base-Backbone interact. energy: 3.583 local terms energy: -270.118181 where: bonds (distance) C4'-P energy: -54.949 bonds (distance) P-C4' energy: -56.286 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -42.473 tors. eta vs tors. theta energy: -61.972 Dist. restrs. and SS energy: 1.206 (S_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: 313 Temperature: 1.300000 Total energy: -775.060471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.060471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.413945 (E_RNA) where: Base-Base interactions energy: -522.204 where: short stacking energy: -218.677 Base-Backbone interact. energy: -1.160 local terms energy: -253.049939 where: bonds (distance) C4'-P energy: -53.810 bonds (distance) P-C4' energy: -58.009 flat angles C4'-P-C4' energy: -63.055 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -738.049413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.049413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.337815 (E_RNA) where: Base-Base interactions energy: -504.672 where: short stacking energy: -212.850 Base-Backbone interact. energy: -1.432 local terms energy: -235.233539 where: bonds (distance) C4'-P energy: -53.349 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -56.826 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. 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: -1220.329429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.329429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.839388 (E_RNA) where: Base-Base interactions energy: -845.920 where: short stacking energy: -338.579 Base-Backbone interact. energy: -1.555 local terms energy: -374.365086 where: bonds (distance) C4'-P energy: -71.883 bonds (distance) P-C4' energy: -66.700 flat angles C4'-P-C4' energy: -84.111 flat angles P-C4'-P energy: -50.823 tors. eta vs tors. theta energy: -100.848 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1219.904450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.904450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.281362 (E_RNA) where: Base-Base interactions energy: -856.361 where: short stacking energy: -350.162 Base-Backbone interact. energy: -1.930 local terms energy: -362.990255 where: bonds (distance) C4'-P energy: -59.516 bonds (distance) P-C4' energy: -64.900 flat angles C4'-P-C4' energy: -81.437 flat angles P-C4'-P energy: -49.249 tors. eta vs tors. theta energy: -107.887 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1121.430951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.430951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.639405 (E_RNA) where: Base-Base interactions energy: -770.611 where: short stacking energy: -341.036 Base-Backbone interact. energy: -0.588 local terms energy: -352.440612 where: bonds (distance) C4'-P energy: -57.305 bonds (distance) P-C4' energy: -73.483 flat angles C4'-P-C4' energy: -74.744 flat angles P-C4'-P energy: -48.879 tors. eta vs tors. theta energy: -98.029 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1053.416948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.416948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.200164 (E_RNA) where: Base-Base interactions energy: -718.128 where: short stacking energy: -309.222 Base-Backbone interact. energy: -0.638 local terms energy: -338.433667 where: bonds (distance) C4'-P energy: -62.562 bonds (distance) P-C4' energy: -65.332 flat angles C4'-P-C4' energy: -68.253 flat angles P-C4'-P energy: -53.017 tors. eta vs tors. theta energy: -89.269 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1000.712582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.712582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.916853 (E_RNA) where: Base-Base interactions energy: -665.786 where: short stacking energy: -269.394 Base-Backbone interact. energy: -0.565 local terms energy: -334.566043 where: bonds (distance) C4'-P energy: -65.651 bonds (distance) P-C4' energy: -66.095 flat angles C4'-P-C4' energy: -74.943 flat angles P-C4'-P energy: -51.267 tors. eta vs tors. theta energy: -76.611 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -868.185590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.185590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.080496 (E_RNA) where: Base-Base interactions energy: -571.394 where: short stacking energy: -243.629 Base-Backbone interact. energy: -0.405 local terms energy: -297.281438 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -65.618 flat angles C4'-P-C4' energy: -74.235 flat angles P-C4'-P energy: -46.780 tors. eta vs tors. theta energy: -66.764 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -889.280438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.280438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.152884 (E_RNA) where: Base-Base interactions energy: -598.292 where: short stacking energy: -270.410 Base-Backbone interact. energy: 3.610 local terms energy: -295.470270 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -59.774 flat angles C4'-P-C4' energy: -58.329 flat angles P-C4'-P energy: -53.183 tors. eta vs tors. theta energy: -76.386 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -775.600536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.600536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.153976 (E_RNA) where: Base-Base interactions energy: -521.280 where: short stacking energy: -202.304 Base-Backbone interact. energy: -0.500 local terms energy: -255.373802 where: bonds (distance) C4'-P energy: -64.252 bonds (distance) P-C4' energy: -64.767 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -44.766 Dist. restrs. and SS energy: 1.553 (S_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: 314 Temperature: 1.300000 Total energy: -772.498385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.498385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.562509 (E_RNA) where: Base-Base interactions energy: -509.927 where: short stacking energy: -211.577 Base-Backbone interact. energy: 2.602 local terms energy: -272.236926 where: bonds (distance) C4'-P energy: -59.036 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -62.387 flat angles P-C4'-P energy: -42.967 tors. eta vs tors. theta energy: -52.952 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -699.973104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.973104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.053445 (E_RNA) where: Base-Base interactions energy: -482.512 where: short stacking energy: -196.171 Base-Backbone interact. energy: 1.313 local terms energy: -220.855025 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1214.084579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.084579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.530030 (E_RNA) where: Base-Base interactions energy: -841.023 where: short stacking energy: -340.454 Base-Backbone interact. energy: -2.325 local terms energy: -371.182265 where: bonds (distance) C4'-P energy: -65.226 bonds (distance) P-C4' energy: -72.840 flat angles C4'-P-C4' energy: -76.251 flat angles P-C4'-P energy: -52.416 tors. eta vs tors. theta energy: -104.449 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1238.171018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.171018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.511810 (E_RNA) where: Base-Base interactions energy: -893.106 where: short stacking energy: -377.253 Base-Backbone interact. energy: 0.660 local terms energy: -352.065759 where: bonds (distance) C4'-P energy: -57.611 bonds (distance) P-C4' energy: -60.399 flat angles C4'-P-C4' energy: -75.206 flat angles P-C4'-P energy: -54.382 tors. eta vs tors. theta energy: -104.469 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1097.929117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.929117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.442800 (E_RNA) where: Base-Base interactions energy: -766.135 where: short stacking energy: -310.767 Base-Backbone interact. energy: -1.904 local terms energy: -331.403986 where: bonds (distance) C4'-P energy: -57.575 bonds (distance) P-C4' energy: -71.650 flat angles C4'-P-C4' energy: -67.509 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -94.510 Dist. restrs. and SS energy: 1.514 (S_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: 315 Temperature: 1.050000 Total energy: -1059.051302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.051302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.525776 (E_RNA) where: Base-Base interactions energy: -720.750 where: short stacking energy: -305.241 Base-Backbone interact. energy: -0.783 local terms energy: -337.992833 where: bonds (distance) C4'-P energy: -58.448 bonds (distance) P-C4' energy: -56.332 flat angles C4'-P-C4' energy: -73.875 flat angles P-C4'-P energy: -56.587 tors. eta vs tors. theta energy: -92.751 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -993.660170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.660170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.070304 (E_RNA) where: Base-Base interactions energy: -684.886 where: short stacking energy: -289.181 Base-Backbone interact. energy: -1.288 local terms energy: -310.896525 where: bonds (distance) C4'-P energy: -61.706 bonds (distance) P-C4' energy: -64.388 flat angles C4'-P-C4' energy: -67.057 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -86.204 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. 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: -900.771600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.771600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.595556 (E_RNA) where: Base-Base interactions energy: -588.436 where: short stacking energy: -261.383 Base-Backbone interact. energy: -1.899 local terms energy: -312.260542 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -60.728 flat angles C4'-P-C4' energy: -76.442 flat angles P-C4'-P energy: -48.012 tors. eta vs tors. theta energy: -77.149 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -866.445699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.445699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.616306 (E_RNA) where: Base-Base interactions energy: -583.531 where: short stacking energy: -253.567 Base-Backbone interact. energy: -2.454 local terms energy: -281.631116 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -57.686 flat angles C4'-P-C4' energy: -61.797 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -71.316 Dist. restrs. and SS energy: 1.171 (S_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: 315 Temperature: 1.250000 Total energy: -797.572952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.572952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.689848 (E_RNA) where: Base-Base interactions energy: -525.596 where: short stacking energy: -236.104 Base-Backbone interact. energy: -2.362 local terms energy: -276.732220 where: bonds (distance) C4'-P energy: -57.696 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -70.868 flat angles P-C4'-P energy: -42.019 tors. eta vs tors. theta energy: -56.387 Dist. restrs. and SS energy: 7.117 (S_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: 315 Temperature: 1.300000 Total energy: -745.787180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.787180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.551833 (E_RNA) where: Base-Base interactions energy: -506.690 where: short stacking energy: -210.642 Base-Backbone interact. energy: 0.297 local terms energy: -241.158329 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -61.369 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -702.607848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.607848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.175709 (E_RNA) where: Base-Base interactions energy: -457.723 where: short stacking energy: -197.507 Base-Backbone interact. energy: -1.033 local terms energy: -247.419614 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -58.980 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -56.275 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1246.008780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.008780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.145190 (E_RNA) where: Base-Base interactions energy: -868.494 where: short stacking energy: -360.891 Base-Backbone interact. energy: -1.185 local terms energy: -378.466131 where: bonds (distance) C4'-P energy: -79.071 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -80.405 flat angles P-C4'-P energy: -57.000 tors. eta vs tors. theta energy: -105.852 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1191.096390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.096390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.511234 (E_RNA) where: Base-Base interactions energy: -832.716 where: short stacking energy: -341.574 Base-Backbone interact. energy: -1.465 local terms energy: -358.331094 where: bonds (distance) C4'-P energy: -75.877 bonds (distance) P-C4' energy: -61.339 flat angles C4'-P-C4' energy: -68.577 flat angles P-C4'-P energy: -46.401 tors. eta vs tors. theta energy: -106.138 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1109.954492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.954492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.610819 (E_RNA) where: Base-Base interactions energy: -765.188 where: short stacking energy: -323.040 Base-Backbone interact. energy: -0.805 local terms energy: -344.618075 where: bonds (distance) C4'-P energy: -62.447 bonds (distance) P-C4' energy: -67.113 flat angles C4'-P-C4' energy: -74.688 flat angles P-C4'-P energy: -40.987 tors. eta vs tors. theta energy: -99.383 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1056.001744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.001744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.583357 (E_RNA) where: Base-Base interactions energy: -737.605 where: short stacking energy: -319.653 Base-Backbone interact. energy: -2.619 local terms energy: -316.359725 where: bonds (distance) C4'-P energy: -59.098 bonds (distance) P-C4' energy: -59.349 flat angles C4'-P-C4' energy: -61.016 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -96.538 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1003.388140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.388140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.030182 (E_RNA) where: Base-Base interactions energy: -690.637 where: short stacking energy: -269.300 Base-Backbone interact. energy: -0.012 local terms energy: -314.380429 where: bonds (distance) C4'-P energy: -56.079 bonds (distance) P-C4' energy: -61.926 flat angles C4'-P-C4' energy: -78.653 flat angles P-C4'-P energy: -41.628 tors. eta vs tors. theta energy: -76.094 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. 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: -935.445377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.445377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.193891 (E_RNA) where: Base-Base interactions energy: -629.558 where: short stacking energy: -290.932 Base-Backbone interact. energy: -4.032 local terms energy: -302.603224 where: bonds (distance) C4'-P energy: -58.531 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -70.154 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -78.380 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. 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: -879.845907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.845907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.922627 (E_RNA) where: Base-Base interactions energy: -589.702 where: short stacking energy: -258.398 Base-Backbone interact. energy: 1.041 local terms energy: -292.260860 where: bonds (distance) C4'-P energy: -62.975 bonds (distance) P-C4' energy: -56.797 flat angles C4'-P-C4' energy: -69.424 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -67.763 Dist. restrs. and SS energy: 1.077 (S_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: 316 Temperature: 1.250000 Total energy: -781.612121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.612121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.824298 (E_RNA) where: Base-Base interactions energy: -511.943 where: short stacking energy: -231.862 Base-Backbone interact. energy: -1.433 local terms energy: -274.447954 where: bonds (distance) C4'-P energy: -60.183 bonds (distance) P-C4' energy: -67.895 flat angles C4'-P-C4' energy: -58.178 flat angles P-C4'-P energy: -41.108 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 6.212 (S_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: 316 Temperature: 1.300000 Total energy: -746.536081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.536081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.516257 (E_RNA) where: Base-Base interactions energy: -487.862 where: short stacking energy: -191.285 Base-Backbone interact. energy: -1.731 local terms energy: -257.922617 where: bonds (distance) C4'-P energy: -63.709 bonds (distance) P-C4' energy: -67.823 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -719.654236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.654236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.088484 (E_RNA) where: Base-Base interactions energy: -462.672 where: short stacking energy: -201.930 Base-Backbone interact. energy: -0.315 local terms energy: -259.101822 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -56.924 flat angles C4'-P-C4' energy: -64.045 flat angles P-C4'-P energy: -42.997 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1263.921938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.921938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.704006 (E_RNA) where: Base-Base interactions energy: -878.894 where: short stacking energy: -368.629 Base-Backbone interact. energy: -0.260 local terms energy: -385.549659 where: bonds (distance) C4'-P energy: -71.148 bonds (distance) P-C4' energy: -71.425 flat angles C4'-P-C4' energy: -79.081 flat angles P-C4'-P energy: -56.736 tors. eta vs tors. theta energy: -107.160 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1189.253559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.253559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.855567 (E_RNA) where: Base-Base interactions energy: -820.793 where: short stacking energy: -326.289 Base-Backbone interact. energy: -2.657 local terms energy: -372.405768 where: bonds (distance) C4'-P energy: -67.221 bonds (distance) P-C4' energy: -70.535 flat angles C4'-P-C4' energy: -82.069 flat angles P-C4'-P energy: -49.982 tors. eta vs tors. theta energy: -102.598 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1117.258947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.258947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.031290 (E_RNA) where: Base-Base interactions energy: -767.243 where: short stacking energy: -312.276 Base-Backbone interact. energy: -1.011 local terms energy: -349.776789 where: bonds (distance) C4'-P energy: -67.603 bonds (distance) P-C4' energy: -62.413 flat angles C4'-P-C4' energy: -66.467 flat angles P-C4'-P energy: -54.824 tors. eta vs tors. theta energy: -98.470 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1071.849979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.849979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.816801 (E_RNA) where: Base-Base interactions energy: -731.902 where: short stacking energy: -308.417 Base-Backbone interact. energy: -0.501 local terms energy: -340.413814 where: bonds (distance) C4'-P energy: -66.115 bonds (distance) P-C4' energy: -57.986 flat angles C4'-P-C4' energy: -69.912 flat angles P-C4'-P energy: -48.584 tors. eta vs tors. theta energy: -97.817 Dist. restrs. and SS energy: 0.967 (S_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: 317 Temperature: 1.100000 Total energy: -1018.036064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.036064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.456948 (E_RNA) where: Base-Base interactions energy: -690.367 where: short stacking energy: -300.583 Base-Backbone interact. energy: 0.285 local terms energy: -329.374612 where: bonds (distance) C4'-P energy: -59.020 bonds (distance) P-C4' energy: -68.899 flat angles C4'-P-C4' energy: -71.814 flat angles P-C4'-P energy: -51.390 tors. eta vs tors. theta energy: -78.252 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -925.857775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.857775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.418740 (E_RNA) where: Base-Base interactions energy: -616.418 where: short stacking energy: -255.263 Base-Backbone interact. energy: -1.586 local terms energy: -309.414142 where: bonds (distance) C4'-P energy: -71.256 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -64.473 flat angles P-C4'-P energy: -51.016 tors. eta vs tors. theta energy: -73.821 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -875.248817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.248817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.888504 (E_RNA) where: Base-Base interactions energy: -590.987 where: short stacking energy: -272.090 Base-Backbone interact. energy: -0.787 local terms energy: -284.114316 where: bonds (distance) C4'-P energy: -60.842 bonds (distance) P-C4' energy: -55.405 flat angles C4'-P-C4' energy: -62.318 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -71.846 Dist. restrs. and SS energy: 0.640 (S_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: 317 Temperature: 1.250000 Total energy: -796.420742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.420742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.013529 (E_RNA) where: Base-Base interactions energy: -522.431 where: short stacking energy: -220.003 Base-Backbone interact. energy: 0.067 local terms energy: -275.649409 where: bonds (distance) C4'-P energy: -53.496 bonds (distance) P-C4' energy: -69.976 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -63.622 Dist. restrs. and SS energy: 1.593 (S_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: 317 Temperature: 1.300000 Total energy: -743.387024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.387024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.117796 (E_RNA) where: Base-Base interactions energy: -504.153 where: short stacking energy: -193.388 Base-Backbone interact. energy: -1.079 local terms energy: -238.885937 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -56.068 flat angles C4'-P-C4' energy: -60.602 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -726.112947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.112947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.097894 (E_RNA) where: Base-Base interactions energy: -514.606 where: short stacking energy: -200.397 Base-Backbone interact. energy: -0.718 local terms energy: -219.773522 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -52.666 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 8.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1253.561643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.561643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.165193 (E_RNA) where: Base-Base interactions energy: -884.783 where: short stacking energy: -342.762 Base-Backbone interact. energy: -0.915 local terms energy: -369.466767 where: bonds (distance) C4'-P energy: -71.708 bonds (distance) P-C4' energy: -70.222 flat angles C4'-P-C4' energy: -70.702 flat angles P-C4'-P energy: -49.971 tors. eta vs tors. theta energy: -106.863 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. 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: -1195.685881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.685881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.213195 (E_RNA) where: Base-Base interactions energy: -808.483 where: short stacking energy: -337.194 Base-Backbone interact. energy: -0.582 local terms energy: -388.148549 where: bonds (distance) C4'-P energy: -69.486 bonds (distance) P-C4' energy: -79.524 flat angles C4'-P-C4' energy: -79.340 flat angles P-C4'-P energy: -53.352 tors. eta vs tors. theta energy: -106.446 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1123.217653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.217653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.792619 (E_RNA) where: Base-Base interactions energy: -775.364 where: short stacking energy: -326.267 Base-Backbone interact. energy: -1.608 local terms energy: -352.820870 where: bonds (distance) C4'-P energy: -67.004 bonds (distance) P-C4' energy: -71.593 flat angles C4'-P-C4' energy: -77.464 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -97.226 Dist. restrs. and SS energy: 6.575 (S_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: 318 Temperature: 1.050000 Total energy: -1089.262275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.262275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.863209 (E_RNA) where: Base-Base interactions energy: -750.672 where: short stacking energy: -306.468 Base-Backbone interact. energy: 1.507 local terms energy: -343.698397 where: bonds (distance) C4'-P energy: -64.549 bonds (distance) P-C4' energy: -70.165 flat angles C4'-P-C4' energy: -73.030 flat angles P-C4'-P energy: -46.531 tors. eta vs tors. theta energy: -89.423 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1001.112404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.112404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.000490 (E_RNA) where: Base-Base interactions energy: -668.972 where: short stacking energy: -288.389 Base-Backbone interact. energy: -0.871 local terms energy: -333.157938 where: bonds (distance) C4'-P energy: -58.775 bonds (distance) P-C4' energy: -69.952 flat angles C4'-P-C4' energy: -62.314 flat angles P-C4'-P energy: -56.230 tors. eta vs tors. theta energy: -85.887 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -976.171827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.171827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.936307 (E_RNA) where: Base-Base interactions energy: -688.778 where: short stacking energy: -296.687 Base-Backbone interact. energy: -0.193 local terms energy: -289.965929 where: bonds (distance) C4'-P energy: -53.466 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -66.324 flat angles P-C4'-P energy: -48.703 tors. eta vs tors. theta energy: -74.960 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -857.303043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.303043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.437144 (E_RNA) where: Base-Base interactions energy: -575.234 where: short stacking energy: -248.946 Base-Backbone interact. energy: -0.904 local terms energy: -282.299074 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -65.675 flat angles C4'-P-C4' energy: -61.404 flat angles P-C4'-P energy: -46.733 tors. eta vs tors. theta energy: -67.666 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -797.645887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.645887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.729581 (E_RNA) where: Base-Base interactions energy: -477.712 where: short stacking energy: -210.999 Base-Backbone interact. energy: -1.381 local terms energy: -319.637348 where: bonds (distance) C4'-P energy: -66.546 bonds (distance) P-C4' energy: -64.964 flat angles C4'-P-C4' energy: -72.440 flat angles P-C4'-P energy: -53.392 tors. eta vs tors. theta energy: -62.296 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -761.358077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.358077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.001155 (E_RNA) where: Base-Base interactions energy: -510.114 where: short stacking energy: -204.731 Base-Backbone interact. energy: -1.088 local terms energy: -254.798848 where: bonds (distance) C4'-P energy: -57.990 bonds (distance) P-C4' energy: -59.484 flat angles C4'-P-C4' energy: -66.975 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 4.643 (S_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: 318 Temperature: 1.350000 Total energy: -708.649279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.649279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.949409 (E_RNA) where: Base-Base interactions energy: -471.020 where: short stacking energy: -174.442 Base-Backbone interact. energy: -1.169 local terms energy: -238.760113 where: bonds (distance) C4'-P energy: -53.609 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -67.211 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1250.967306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.967306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.200308 (E_RNA) where: Base-Base interactions energy: -878.518 where: short stacking energy: -339.832 Base-Backbone interact. energy: -5.654 local terms energy: -368.028814 where: bonds (distance) C4'-P energy: -77.042 bonds (distance) P-C4' energy: -67.113 flat angles C4'-P-C4' energy: -73.201 flat angles P-C4'-P energy: -48.250 tors. eta vs tors. theta energy: -102.423 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1177.371104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.371104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.672750 (E_RNA) where: Base-Base interactions energy: -817.193 where: short stacking energy: -346.141 Base-Backbone interact. energy: -0.705 local terms energy: -360.774802 where: bonds (distance) C4'-P energy: -58.322 bonds (distance) P-C4' energy: -65.477 flat angles C4'-P-C4' energy: -76.998 flat angles P-C4'-P energy: -59.211 tors. eta vs tors. theta energy: -100.767 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1121.194234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.194234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.024246 (E_RNA) where: Base-Base interactions energy: -762.177 where: short stacking energy: -326.490 Base-Backbone interact. energy: 0.745 local terms energy: -360.592110 where: bonds (distance) C4'-P energy: -68.972 bonds (distance) P-C4' energy: -66.522 flat angles C4'-P-C4' energy: -80.578 flat angles P-C4'-P energy: -48.266 tors. eta vs tors. theta energy: -96.254 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1063.719924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.719924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.269867 (E_RNA) where: Base-Base interactions energy: -724.388 where: short stacking energy: -275.041 Base-Backbone interact. energy: -0.561 local terms energy: -339.321192 where: bonds (distance) C4'-P energy: -66.294 bonds (distance) P-C4' energy: -65.333 flat angles C4'-P-C4' energy: -68.837 flat angles P-C4'-P energy: -47.987 tors. eta vs tors. theta energy: -90.870 Dist. restrs. and SS energy: 0.550 (S_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: 319 Temperature: 1.100000 Total energy: -1006.559919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.559919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.732548 (E_RNA) where: Base-Base interactions energy: -694.326 where: short stacking energy: -298.881 Base-Backbone interact. energy: 0.542 local terms energy: -316.948750 where: bonds (distance) C4'-P energy: -65.168 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -65.737 flat angles P-C4'-P energy: -46.735 tors. eta vs tors. theta energy: -85.476 Dist. restrs. and SS energy: 4.173 (S_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: 319 Temperature: 1.150000 Total energy: -967.875579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.875579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.858640 (E_RNA) where: Base-Base interactions energy: -649.313 where: short stacking energy: -279.320 Base-Backbone interact. energy: 0.129 local terms energy: -319.674382 where: bonds (distance) C4'-P energy: -50.271 bonds (distance) P-C4' energy: -74.511 flat angles C4'-P-C4' energy: -70.482 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -85.725 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -821.699105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.699105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.518981 (E_RNA) where: Base-Base interactions energy: -550.760 where: short stacking energy: -233.022 Base-Backbone interact. energy: 2.797 local terms energy: -274.556620 where: bonds (distance) C4'-P energy: -50.792 bonds (distance) P-C4' energy: -68.864 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -49.615 tors. eta vs tors. theta energy: -55.412 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -755.869689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.869689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.961976 (E_RNA) where: Base-Base interactions energy: -502.037 where: short stacking energy: -217.321 Base-Backbone interact. energy: -1.395 local terms energy: -256.529889 where: bonds (distance) C4'-P energy: -63.816 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -41.372 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 4.092 (S_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: 319 Temperature: 1.300000 Total energy: -755.085489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.085489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.416645 (E_RNA) where: Base-Base interactions energy: -524.057 where: short stacking energy: -219.085 Base-Backbone interact. energy: 4.072 local terms energy: -240.431710 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -62.673 flat angles P-C4'-P energy: -38.275 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 5.331 (S_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: 319 Temperature: 1.350000 Total energy: -754.831342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.831342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.389247 (E_RNA) where: Base-Base interactions energy: -501.718 where: short stacking energy: -197.807 Base-Backbone interact. energy: -0.336 local terms energy: -254.335171 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -62.742 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -43.804 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1254.871232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.871232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.130385 (E_RNA) where: Base-Base interactions energy: -868.700 where: short stacking energy: -344.501 Base-Backbone interact. energy: 1.397 local terms energy: -388.827116 where: bonds (distance) C4'-P energy: -72.301 bonds (distance) P-C4' energy: -71.746 flat angles C4'-P-C4' energy: -87.721 flat angles P-C4'-P energy: -51.009 tors. eta vs tors. theta energy: -106.051 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. 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: -1165.367191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.367191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.298361 (E_RNA) where: Base-Base interactions energy: -814.070 where: short stacking energy: -341.659 Base-Backbone interact. energy: -0.983 local terms energy: -351.245668 where: bonds (distance) C4'-P energy: -71.130 bonds (distance) P-C4' energy: -61.086 flat angles C4'-P-C4' energy: -70.240 flat angles P-C4'-P energy: -47.876 tors. eta vs tors. theta energy: -100.914 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1108.082702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.082702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.372508 (E_RNA) where: Base-Base interactions energy: -764.812 where: short stacking energy: -330.814 Base-Backbone interact. energy: -1.338 local terms energy: -343.222326 where: bonds (distance) C4'-P energy: -63.355 bonds (distance) P-C4' energy: -55.406 flat angles C4'-P-C4' energy: -68.503 flat angles P-C4'-P energy: -55.696 tors. eta vs tors. theta energy: -100.262 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1065.613255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.613255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.397850 (E_RNA) where: Base-Base interactions energy: -731.009 where: short stacking energy: -314.831 Base-Backbone interact. energy: -1.367 local terms energy: -336.021605 where: bonds (distance) C4'-P energy: -62.077 bonds (distance) P-C4' energy: -70.243 flat angles C4'-P-C4' energy: -63.764 flat angles P-C4'-P energy: -44.900 tors. eta vs tors. theta energy: -95.038 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -977.995676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.995676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.612876 (E_RNA) where: Base-Base interactions energy: -658.908 where: short stacking energy: -280.566 Base-Backbone interact. energy: -2.005 local terms energy: -318.699331 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -64.296 flat angles C4'-P-C4' energy: -76.395 flat angles P-C4'-P energy: -47.937 tors. eta vs tors. theta energy: -81.686 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -995.280168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.280168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.621999 (E_RNA) where: Base-Base interactions energy: -661.470 where: short stacking energy: -255.445 Base-Backbone interact. energy: 2.182 local terms energy: -337.334009 where: bonds (distance) C4'-P energy: -65.349 bonds (distance) P-C4' energy: -72.060 flat angles C4'-P-C4' energy: -66.282 flat angles P-C4'-P energy: -49.710 tors. eta vs tors. theta energy: -83.933 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -854.302824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.302824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.111042 (E_RNA) where: Base-Base interactions energy: -581.519 where: short stacking energy: -249.736 Base-Backbone interact. energy: -1.116 local terms energy: -273.476002 where: bonds (distance) C4'-P energy: -62.321 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -62.747 Dist. restrs. and SS energy: 1.808 (S_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: 320 Temperature: 1.250000 Total energy: -821.935674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.935674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.502022 (E_RNA) where: Base-Base interactions energy: -541.239 where: short stacking energy: -229.974 Base-Backbone interact. energy: -3.503 local terms energy: -278.760361 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -66.324 flat angles C4'-P-C4' energy: -68.565 flat angles P-C4'-P energy: -42.485 tors. eta vs tors. theta energy: -54.388 Dist. restrs. and SS energy: 1.566 (S_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: 320 Temperature: 1.300000 Total energy: -773.128443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.128443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.085720 (E_RNA) where: Base-Base interactions energy: -489.506 where: short stacking energy: -219.262 Base-Backbone interact. energy: -1.327 local terms energy: -284.253018 where: bonds (distance) C4'-P energy: -54.188 bonds (distance) P-C4' energy: -61.903 flat angles C4'-P-C4' energy: -63.608 flat angles P-C4'-P energy: -56.014 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -738.210795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.210795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.931631 (E_RNA) where: Base-Base interactions energy: -501.976 where: short stacking energy: -218.115 Base-Backbone interact. energy: -1.272 local terms energy: -240.683609 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -64.335 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -57.149 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1257.686974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.686974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.814132 (E_RNA) where: Base-Base interactions energy: -886.609 where: short stacking energy: -345.815 Base-Backbone interact. energy: -2.746 local terms energy: -369.459032 where: bonds (distance) C4'-P energy: -74.333 bonds (distance) P-C4' energy: -70.602 flat angles C4'-P-C4' energy: -68.796 flat angles P-C4'-P energy: -55.334 tors. eta vs tors. theta energy: -100.394 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1168.905484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.905484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.887903 (E_RNA) where: Base-Base interactions energy: -812.229 where: short stacking energy: -354.493 Base-Backbone interact. energy: 2.158 local terms energy: -359.817114 where: bonds (distance) C4'-P energy: -66.576 bonds (distance) P-C4' energy: -61.915 flat angles C4'-P-C4' energy: -78.885 flat angles P-C4'-P energy: -51.818 tors. eta vs tors. theta energy: -100.623 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1131.541300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.541300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.501914 (E_RNA) where: Base-Base interactions energy: -776.112 where: short stacking energy: -326.981 Base-Backbone interact. energy: -1.360 local terms energy: -356.029981 where: bonds (distance) C4'-P energy: -75.115 bonds (distance) P-C4' energy: -61.011 flat angles C4'-P-C4' energy: -70.202 flat angles P-C4'-P energy: -50.425 tors. eta vs tors. theta energy: -99.277 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1096.957756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.957756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.534159 (E_RNA) where: Base-Base interactions energy: -763.196 where: short stacking energy: -305.729 Base-Backbone interact. energy: -0.993 local terms energy: -334.344707 where: bonds (distance) C4'-P energy: -72.641 bonds (distance) P-C4' energy: -65.067 flat angles C4'-P-C4' energy: -64.691 flat angles P-C4'-P energy: -43.546 tors. eta vs tors. theta energy: -88.400 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -961.045734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.045734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.322378 (E_RNA) where: Base-Base interactions energy: -621.016 where: short stacking energy: -300.767 Base-Backbone interact. energy: 0.410 local terms energy: -345.715884 where: bonds (distance) C4'-P energy: -59.667 bonds (distance) P-C4' energy: -63.909 flat angles C4'-P-C4' energy: -81.747 flat angles P-C4'-P energy: -53.316 tors. eta vs tors. theta energy: -87.078 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -988.439328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.439328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.749354 (E_RNA) where: Base-Base interactions energy: -684.237 where: short stacking energy: -291.695 Base-Backbone interact. energy: -0.578 local terms energy: -307.934388 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -63.167 flat angles C4'-P-C4' energy: -67.406 flat angles P-C4'-P energy: -41.451 tors. eta vs tors. theta energy: -82.353 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -836.839057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.839057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.606289 (E_RNA) where: Base-Base interactions energy: -539.238 where: short stacking energy: -249.786 Base-Backbone interact. energy: 1.358 local terms energy: -300.726246 where: bonds (distance) C4'-P energy: -54.542 bonds (distance) P-C4' energy: -71.328 flat angles C4'-P-C4' energy: -79.860 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -853.348725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.348725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.971441 (E_RNA) where: Base-Base interactions energy: -580.938 where: short stacking energy: -251.104 Base-Backbone interact. energy: -1.141 local terms energy: -271.892317 where: bonds (distance) C4'-P energy: -56.293 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -62.401 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -64.489 Dist. restrs. and SS energy: 0.623 (S_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: 321 Temperature: 1.300000 Total energy: -816.758392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.758392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.468829 (E_RNA) where: Base-Base interactions energy: -539.076 where: short stacking energy: -215.155 Base-Backbone interact. energy: 1.991 local terms energy: -281.384303 where: bonds (distance) C4'-P energy: -54.970 bonds (distance) P-C4' energy: -61.373 flat angles C4'-P-C4' energy: -64.973 flat angles P-C4'-P energy: -48.498 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -696.336731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.336731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.394959 (E_RNA) where: Base-Base interactions energy: -461.322 where: short stacking energy: -185.941 Base-Backbone interact. energy: 0.756 local terms energy: -238.829055 where: bonds (distance) C4'-P energy: -53.167 bonds (distance) P-C4' energy: -64.559 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1258.664095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.664095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.270660 (E_RNA) where: Base-Base interactions energy: -886.918 where: short stacking energy: -352.648 Base-Backbone interact. energy: -1.655 local terms energy: -370.697608 where: bonds (distance) C4'-P energy: -72.808 bonds (distance) P-C4' energy: -74.708 flat angles C4'-P-C4' energy: -76.603 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -104.886 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1163.435093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.435093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.133795 (E_RNA) where: Base-Base interactions energy: -809.311 where: short stacking energy: -330.085 Base-Backbone interact. energy: -1.848 local terms energy: -357.974656 where: bonds (distance) C4'-P energy: -57.306 bonds (distance) P-C4' energy: -71.088 flat angles C4'-P-C4' energy: -76.890 flat angles P-C4'-P energy: -51.119 tors. eta vs tors. theta energy: -101.571 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1104.295273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.295273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.552618 (E_RNA) where: Base-Base interactions energy: -749.863 where: short stacking energy: -344.167 Base-Backbone interact. energy: -1.237 local terms energy: -358.452593 where: bonds (distance) C4'-P energy: -60.634 bonds (distance) P-C4' energy: -71.056 flat angles C4'-P-C4' energy: -75.525 flat angles P-C4'-P energy: -47.704 tors. eta vs tors. theta energy: -103.534 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1114.281700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.281700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.851594 (E_RNA) where: Base-Base interactions energy: -760.783 where: short stacking energy: -304.510 Base-Backbone interact. energy: -1.391 local terms energy: -354.678113 where: bonds (distance) C4'-P energy: -61.978 bonds (distance) P-C4' energy: -68.856 flat angles C4'-P-C4' energy: -77.649 flat angles P-C4'-P energy: -55.879 tors. eta vs tors. theta energy: -90.316 Dist. restrs. and SS energy: 2.570 (S_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: 322 Temperature: 1.100000 Total energy: -1039.131197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.131197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.780449 (E_RNA) where: Base-Base interactions energy: -711.914 where: short stacking energy: -298.959 Base-Backbone interact. energy: -1.060 local terms energy: -329.805987 where: bonds (distance) C4'-P energy: -55.031 bonds (distance) P-C4' energy: -65.809 flat angles C4'-P-C4' energy: -72.873 flat angles P-C4'-P energy: -48.368 tors. eta vs tors. theta energy: -87.725 Dist. restrs. and SS energy: 3.649 (S_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: 322 Temperature: 1.150000 Total energy: -935.519104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.519104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.099057 (E_RNA) where: Base-Base interactions energy: -640.482 where: short stacking energy: -267.337 Base-Backbone interact. energy: -0.338 local terms energy: -297.278355 where: bonds (distance) C4'-P energy: -58.262 bonds (distance) P-C4' energy: -65.544 flat angles C4'-P-C4' energy: -66.447 flat angles P-C4'-P energy: -47.017 tors. eta vs tors. theta energy: -60.008 Dist. restrs. and SS energy: 2.580 (S_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: 322 Temperature: 1.200000 Total energy: -867.787809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.787809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.584604 (E_RNA) where: Base-Base interactions energy: -574.516 where: short stacking energy: -258.186 Base-Backbone interact. energy: 0.866 local terms energy: -296.934387 where: bonds (distance) C4'-P energy: -57.578 bonds (distance) P-C4' energy: -63.114 flat angles C4'-P-C4' energy: -73.396 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -61.279 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -835.894767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.894767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.700730 (E_RNA) where: Base-Base interactions energy: -553.622 where: short stacking energy: -262.243 Base-Backbone interact. energy: -0.541 local terms energy: -283.537932 where: bonds (distance) C4'-P energy: -49.546 bonds (distance) P-C4' energy: -59.623 flat angles C4'-P-C4' energy: -68.452 flat angles P-C4'-P energy: -44.128 tors. eta vs tors. theta energy: -61.790 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -766.506954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.506954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.185524 (E_RNA) where: Base-Base interactions energy: -520.111 where: short stacking energy: -212.615 Base-Backbone interact. energy: 0.564 local terms energy: -248.638503 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -59.726 flat angles P-C4'-P energy: -40.932 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: 1.679 (S_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: 322 Temperature: 1.350000 Total energy: -719.817216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.817216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.496688 (E_RNA) where: Base-Base interactions energy: -472.585 where: short stacking energy: -200.508 Base-Backbone interact. energy: -1.984 local terms energy: -250.927796 where: bonds (distance) C4'-P energy: -60.604 bonds (distance) P-C4' energy: -63.559 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1271.704579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.704579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.914887 (E_RNA) where: Base-Base interactions energy: -883.109 where: short stacking energy: -347.953 Base-Backbone interact. energy: -2.218 local terms energy: -387.588656 where: bonds (distance) C4'-P energy: -62.364 bonds (distance) P-C4' energy: -79.300 flat angles C4'-P-C4' energy: -75.747 flat angles P-C4'-P energy: -60.839 tors. eta vs tors. theta energy: -109.339 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1140.645975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.645975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.425161 (E_RNA) where: Base-Base interactions energy: -778.393 where: short stacking energy: -320.126 Base-Backbone interact. energy: -1.326 local terms energy: -361.706848 where: bonds (distance) C4'-P energy: -72.425 bonds (distance) P-C4' energy: -73.005 flat angles C4'-P-C4' energy: -78.146 flat angles P-C4'-P energy: -45.813 tors. eta vs tors. theta energy: -92.317 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1109.647321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.647321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.314485 (E_RNA) where: Base-Base interactions energy: -752.862 where: short stacking energy: -321.010 Base-Backbone interact. energy: -0.605 local terms energy: -357.847759 where: bonds (distance) C4'-P energy: -65.688 bonds (distance) P-C4' energy: -65.503 flat angles C4'-P-C4' energy: -72.120 flat angles P-C4'-P energy: -50.857 tors. eta vs tors. theta energy: -103.680 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1065.831173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.831173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.017976 (E_RNA) where: Base-Base interactions energy: -716.203 where: short stacking energy: -298.639 Base-Backbone interact. energy: -0.917 local terms energy: -354.897556 where: bonds (distance) C4'-P energy: -75.579 bonds (distance) P-C4' energy: -65.136 flat angles C4'-P-C4' energy: -79.687 flat angles P-C4'-P energy: -39.940 tors. eta vs tors. theta energy: -94.556 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1017.572630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.572630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.504675 (E_RNA) where: Base-Base interactions energy: -665.787 where: short stacking energy: -297.211 Base-Backbone interact. energy: -2.334 local terms energy: -352.383346 where: bonds (distance) C4'-P energy: -74.238 bonds (distance) P-C4' energy: -67.687 flat angles C4'-P-C4' energy: -68.412 flat angles P-C4'-P energy: -52.861 tors. eta vs tors. theta energy: -89.186 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -889.203613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.203613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.571383 (E_RNA) where: Base-Base interactions energy: -605.069 where: short stacking energy: -258.433 Base-Backbone interact. energy: 1.020 local terms energy: -285.522570 where: bonds (distance) C4'-P energy: -55.713 bonds (distance) P-C4' energy: -63.746 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -45.701 tors. eta vs tors. theta energy: -66.634 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -875.839822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.839822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.816588 (E_RNA) where: Base-Base interactions energy: -585.877 where: short stacking energy: -265.525 Base-Backbone interact. energy: 2.117 local terms energy: -294.056524 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -59.517 flat angles C4'-P-C4' energy: -73.572 flat angles P-C4'-P energy: -39.602 tors. eta vs tors. theta energy: -74.749 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -859.423656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.423656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.726348 (E_RNA) where: Base-Base interactions energy: -573.433 where: short stacking energy: -241.688 Base-Backbone interact. energy: 0.942 local terms energy: -288.235874 where: bonds (distance) C4'-P energy: -58.840 bonds (distance) P-C4' energy: -63.518 flat angles C4'-P-C4' energy: -60.778 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -70.030 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -767.667774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.667774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.862878 (E_RNA) where: Base-Base interactions energy: -500.708 where: short stacking energy: -215.931 Base-Backbone interact. energy: -1.667 local terms energy: -267.488270 where: bonds (distance) C4'-P energy: -54.741 bonds (distance) P-C4' energy: -60.428 flat angles C4'-P-C4' energy: -59.361 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -53.239 Dist. restrs. and SS energy: 2.195 (S_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: 323 Temperature: 1.350000 Total energy: -705.517521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.517521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.968086 (E_RNA) where: Base-Base interactions energy: -475.223 where: short stacking energy: -205.143 Base-Backbone interact. energy: -0.916 local terms energy: -241.829255 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -54.386 flat angles C4'-P-C4' energy: -62.703 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 12.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1260.386024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.386024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.475305 (E_RNA) where: Base-Base interactions energy: -893.102 where: short stacking energy: -354.191 Base-Backbone interact. energy: -0.974 local terms energy: -367.399346 where: bonds (distance) C4'-P energy: -64.337 bonds (distance) P-C4' energy: -66.881 flat angles C4'-P-C4' energy: -76.194 flat angles P-C4'-P energy: -51.154 tors. eta vs tors. theta energy: -108.835 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1174.502255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.502255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.521442 (E_RNA) where: Base-Base interactions energy: -823.712 where: short stacking energy: -345.895 Base-Backbone interact. energy: 0.405 local terms energy: -354.214329 where: bonds (distance) C4'-P energy: -70.261 bonds (distance) P-C4' energy: -62.220 flat angles C4'-P-C4' energy: -81.696 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -102.779 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1126.524109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.524109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.274848 (E_RNA) where: Base-Base interactions energy: -752.378 where: short stacking energy: -327.685 Base-Backbone interact. energy: -1.121 local terms energy: -375.775855 where: bonds (distance) C4'-P energy: -70.746 bonds (distance) P-C4' energy: -70.918 flat angles C4'-P-C4' energy: -73.337 flat angles P-C4'-P energy: -51.814 tors. eta vs tors. theta energy: -108.961 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1036.290943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.290943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.623951 (E_RNA) where: Base-Base interactions energy: -684.628 where: short stacking energy: -292.002 Base-Backbone interact. energy: -1.533 local terms energy: -351.462909 where: bonds (distance) C4'-P energy: -55.214 bonds (distance) P-C4' energy: -70.367 flat angles C4'-P-C4' energy: -75.841 flat angles P-C4'-P energy: -61.626 tors. eta vs tors. theta energy: -88.415 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -965.067839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.067839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.314768 (E_RNA) where: Base-Base interactions energy: -643.386 where: short stacking energy: -279.350 Base-Backbone interact. energy: -0.914 local terms energy: -322.014608 where: bonds (distance) C4'-P energy: -62.990 bonds (distance) P-C4' energy: -65.215 flat angles C4'-P-C4' energy: -65.559 flat angles P-C4'-P energy: -48.980 tors. eta vs tors. theta energy: -79.271 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -861.270516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.270516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.032752 (E_RNA) where: Base-Base interactions energy: -569.980 where: short stacking energy: -259.603 Base-Backbone interact. energy: 0.078 local terms energy: -292.130261 where: bonds (distance) C4'-P energy: -58.346 bonds (distance) P-C4' energy: -56.418 flat angles C4'-P-C4' energy: -62.786 flat angles P-C4'-P energy: -44.124 tors. eta vs tors. theta energy: -70.456 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -899.944671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.944671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.961280 (E_RNA) where: Base-Base interactions energy: -588.420 where: short stacking energy: -256.436 Base-Backbone interact. energy: -0.549 local terms energy: -312.992519 where: bonds (distance) C4'-P energy: -66.996 bonds (distance) P-C4' energy: -59.030 flat angles C4'-P-C4' energy: -66.777 flat angles P-C4'-P energy: -50.183 tors. eta vs tors. theta energy: -70.006 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -849.994176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.994176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.267803 (E_RNA) where: Base-Base interactions energy: -558.495 where: short stacking energy: -230.259 Base-Backbone interact. energy: -0.970 local terms energy: -291.803007 where: bonds (distance) C4'-P energy: -64.616 bonds (distance) P-C4' energy: -54.957 flat angles C4'-P-C4' energy: -72.201 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -61.394 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -794.567241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.567241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.526319 (E_RNA) where: Base-Base interactions energy: -522.670 where: short stacking energy: -209.980 Base-Backbone interact. energy: -1.208 local terms energy: -271.647892 where: bonds (distance) C4'-P energy: -56.453 bonds (distance) P-C4' energy: -55.806 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -46.146 tors. eta vs tors. theta energy: -57.065 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -707.253857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.253857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.840047 (E_RNA) where: Base-Base interactions energy: -477.921 where: short stacking energy: -210.953 Base-Backbone interact. energy: -0.919 local terms energy: -236.000312 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -52.712 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 7.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1246.076660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.076660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.541072 (E_RNA) where: Base-Base interactions energy: -879.730 where: short stacking energy: -361.193 Base-Backbone interact. energy: -1.862 local terms energy: -365.949127 where: bonds (distance) C4'-P energy: -68.840 bonds (distance) P-C4' energy: -64.796 flat angles C4'-P-C4' energy: -73.018 flat angles P-C4'-P energy: -51.295 tors. eta vs tors. theta energy: -108.000 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1169.207428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.207428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.088693 (E_RNA) where: Base-Base interactions energy: -798.467 where: short stacking energy: -334.772 Base-Backbone interact. energy: -0.429 local terms energy: -371.192680 where: bonds (distance) C4'-P energy: -61.971 bonds (distance) P-C4' energy: -74.696 flat angles C4'-P-C4' energy: -80.887 flat angles P-C4'-P energy: -53.312 tors. eta vs tors. theta energy: -100.326 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1134.657816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.657816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.012813 (E_RNA) where: Base-Base interactions energy: -754.783 where: short stacking energy: -342.681 Base-Backbone interact. energy: -0.874 local terms energy: -379.355177 where: bonds (distance) C4'-P energy: -70.534 bonds (distance) P-C4' energy: -66.726 flat angles C4'-P-C4' energy: -73.671 flat angles P-C4'-P energy: -61.904 tors. eta vs tors. theta energy: -106.520 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1049.799249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.799249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.063696 (E_RNA) where: Base-Base interactions energy: -722.376 where: short stacking energy: -303.291 Base-Backbone interact. energy: 0.867 local terms energy: -329.554995 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -70.791 flat angles C4'-P-C4' energy: -71.345 flat angles P-C4'-P energy: -46.452 tors. eta vs tors. theta energy: -90.336 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -929.196206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.196206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.737537 (E_RNA) where: Base-Base interactions energy: -635.879 where: short stacking energy: -264.766 Base-Backbone interact. energy: -1.923 local terms energy: -292.934979 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -62.354 flat angles C4'-P-C4' energy: -67.969 flat angles P-C4'-P energy: -43.241 tors. eta vs tors. theta energy: -70.287 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -967.920306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.920306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.420850 (E_RNA) where: Base-Base interactions energy: -650.590 where: short stacking energy: -289.500 Base-Backbone interact. energy: -1.360 local terms energy: -319.470660 where: bonds (distance) C4'-P energy: -72.386 bonds (distance) P-C4' energy: -56.920 flat angles C4'-P-C4' energy: -69.157 flat angles P-C4'-P energy: -44.147 tors. eta vs tors. theta energy: -76.860 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -854.474162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.474162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.996069 (E_RNA) where: Base-Base interactions energy: -560.437 where: short stacking energy: -244.022 Base-Backbone interact. energy: -1.523 local terms energy: -294.035144 where: bonds (distance) C4'-P energy: -68.031 bonds (distance) P-C4' energy: -60.868 flat angles C4'-P-C4' energy: -70.202 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -65.668 Dist. restrs. and SS energy: 1.522 (S_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: 325 Temperature: 1.250000 Total energy: -779.691695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.691695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.002813 (E_RNA) where: Base-Base interactions energy: -521.291 where: short stacking energy: -232.702 Base-Backbone interact. energy: 0.043 local terms energy: -260.754703 where: bonds (distance) C4'-P energy: -63.398 bonds (distance) P-C4' energy: -62.576 flat angles C4'-P-C4' energy: -56.743 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 2.311 (S_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: -820.566492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.566492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.931329 (E_RNA) where: Base-Base interactions energy: -544.520 where: short stacking energy: -230.381 Base-Backbone interact. energy: -0.967 local terms energy: -276.445123 where: bonds (distance) C4'-P energy: -58.856 bonds (distance) P-C4' energy: -63.247 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -59.546 Dist. restrs. and SS energy: 1.365 (S_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: 325 Temperature: 1.350000 Total energy: -747.656172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.656172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.138627 (E_RNA) where: Base-Base interactions energy: -492.409 where: short stacking energy: -191.768 Base-Backbone interact. energy: 7.457 local terms energy: -270.186844 where: bonds (distance) C4'-P energy: -60.677 bonds (distance) P-C4' energy: -62.570 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -54.415 tors. eta vs tors. theta energy: -42.735 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1268.910330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.910330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.919845 (E_RNA) where: Base-Base interactions energy: -892.034 where: short stacking energy: -368.309 Base-Backbone interact. energy: -0.759 local terms energy: -377.127290 where: bonds (distance) C4'-P energy: -69.079 bonds (distance) P-C4' energy: -63.644 flat angles C4'-P-C4' energy: -85.070 flat angles P-C4'-P energy: -50.616 tors. eta vs tors. theta energy: -108.719 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1168.249581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.249581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.585055 (E_RNA) where: Base-Base interactions energy: -814.282 where: short stacking energy: -334.994 Base-Backbone interact. energy: 2.129 local terms energy: -357.431924 where: bonds (distance) C4'-P energy: -66.460 bonds (distance) P-C4' energy: -67.176 flat angles C4'-P-C4' energy: -71.195 flat angles P-C4'-P energy: -51.798 tors. eta vs tors. theta energy: -100.804 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1126.298979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.298979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.260677 (E_RNA) where: Base-Base interactions energy: -774.036 where: short stacking energy: -346.132 Base-Backbone interact. energy: -0.761 local terms energy: -352.463829 where: bonds (distance) C4'-P energy: -51.470 bonds (distance) P-C4' energy: -66.168 flat angles C4'-P-C4' energy: -71.297 flat angles P-C4'-P energy: -59.208 tors. eta vs tors. theta energy: -104.321 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1049.789372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.789372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.914913 (E_RNA) where: Base-Base interactions energy: -737.409 where: short stacking energy: -314.725 Base-Backbone interact. energy: -0.625 local terms energy: -314.880956 where: bonds (distance) C4'-P energy: -53.552 bonds (distance) P-C4' energy: -65.175 flat angles C4'-P-C4' energy: -63.687 flat angles P-C4'-P energy: -49.475 tors. eta vs tors. theta energy: -82.992 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -978.647841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.647841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.008918 (E_RNA) where: Base-Base interactions energy: -661.601 where: short stacking energy: -293.951 Base-Backbone interact. energy: 1.415 local terms energy: -320.822110 where: bonds (distance) C4'-P energy: -67.371 bonds (distance) P-C4' energy: -68.634 flat angles C4'-P-C4' energy: -58.279 flat angles P-C4'-P energy: -47.023 tors. eta vs tors. theta energy: -79.515 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -922.631170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.631170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.295528 (E_RNA) where: Base-Base interactions energy: -618.693 where: short stacking energy: -268.667 Base-Backbone interact. energy: -1.295 local terms energy: -303.307630 where: bonds (distance) C4'-P energy: -55.104 bonds (distance) P-C4' energy: -58.760 flat angles C4'-P-C4' energy: -67.576 flat angles P-C4'-P energy: -47.756 tors. eta vs tors. theta energy: -74.112 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -838.274285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.274285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.727485 (E_RNA) where: Base-Base interactions energy: -557.135 where: short stacking energy: -237.309 Base-Backbone interact. energy: 1.029 local terms energy: -283.621534 where: bonds (distance) C4'-P energy: -60.467 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -66.883 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -64.000 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -810.554588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.554588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.313885 (E_RNA) where: Base-Base interactions energy: -542.855 where: short stacking energy: -232.903 Base-Backbone interact. energy: 2.006 local terms energy: -270.465648 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -53.242 flat angles C4'-P-C4' energy: -61.613 flat angles P-C4'-P energy: -48.434 tors. eta vs tors. theta energy: -54.510 Dist. restrs. and SS energy: 0.759 (S_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: -784.812609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.812609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.026889 (E_RNA) where: Base-Base interactions energy: -519.620 where: short stacking energy: -209.668 Base-Backbone interact. energy: -0.825 local terms energy: -267.582224 where: bonds (distance) C4'-P energy: -55.639 bonds (distance) P-C4' energy: -59.472 flat angles C4'-P-C4' energy: -58.273 flat angles P-C4'-P energy: -40.350 tors. eta vs tors. theta energy: -53.848 Dist. restrs. and SS energy: 3.214 (S_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: 326 Temperature: 1.350000 Total energy: -708.616886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.616886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.084400 (E_RNA) where: Base-Base interactions energy: -458.062 where: short stacking energy: -179.443 Base-Backbone interact. energy: -1.731 local terms energy: -252.291411 where: bonds (distance) C4'-P energy: -55.334 bonds (distance) P-C4' energy: -65.608 flat angles C4'-P-C4' energy: -71.168 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1256.045658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.045658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.786706 (E_RNA) where: Base-Base interactions energy: -873.898 where: short stacking energy: -372.735 Base-Backbone interact. energy: 1.668 local terms energy: -384.556840 where: bonds (distance) C4'-P energy: -75.538 bonds (distance) P-C4' energy: -65.348 flat angles C4'-P-C4' energy: -73.948 flat angles P-C4'-P energy: -60.507 tors. eta vs tors. theta energy: -109.216 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1170.592572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.592572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.070974 (E_RNA) where: Base-Base interactions energy: -813.812 where: short stacking energy: -360.386 Base-Backbone interact. energy: 0.596 local terms energy: -360.854599 where: bonds (distance) C4'-P energy: -63.666 bonds (distance) P-C4' energy: -63.958 flat angles C4'-P-C4' energy: -78.794 flat angles P-C4'-P energy: -52.363 tors. eta vs tors. theta energy: -102.074 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1100.509960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.509960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.665375 (E_RNA) where: Base-Base interactions energy: -760.261 where: short stacking energy: -337.051 Base-Backbone interact. energy: -0.458 local terms energy: -347.946150 where: bonds (distance) C4'-P energy: -58.017 bonds (distance) P-C4' energy: -61.075 flat angles C4'-P-C4' energy: -76.872 flat angles P-C4'-P energy: -55.566 tors. eta vs tors. theta energy: -96.415 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1068.106374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.106374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.704943 (E_RNA) where: Base-Base interactions energy: -716.483 where: short stacking energy: -308.279 Base-Backbone interact. energy: -1.502 local terms energy: -351.720000 where: bonds (distance) C4'-P energy: -65.469 bonds (distance) P-C4' energy: -69.634 flat angles C4'-P-C4' energy: -76.982 flat angles P-C4'-P energy: -48.626 tors. eta vs tors. theta energy: -91.009 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -964.198508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.198508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.835771 (E_RNA) where: Base-Base interactions energy: -640.351 where: short stacking energy: -284.207 Base-Backbone interact. energy: -2.483 local terms energy: -323.002345 where: bonds (distance) C4'-P energy: -61.738 bonds (distance) P-C4' energy: -65.534 flat angles C4'-P-C4' energy: -69.167 flat angles P-C4'-P energy: -43.845 tors. eta vs tors. theta energy: -82.719 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -913.555948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.555948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.998460 (E_RNA) where: Base-Base interactions energy: -602.415 where: short stacking energy: -239.835 Base-Backbone interact. energy: -0.921 local terms energy: -311.662717 where: bonds (distance) C4'-P energy: -60.674 bonds (distance) P-C4' energy: -68.065 flat angles C4'-P-C4' energy: -69.352 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -71.305 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -844.702405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.702405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.132069 (E_RNA) where: Base-Base interactions energy: -558.070 where: short stacking energy: -237.175 Base-Backbone interact. energy: 1.772 local terms energy: -294.833838 where: bonds (distance) C4'-P energy: -65.495 bonds (distance) P-C4' energy: -63.328 flat angles C4'-P-C4' energy: -57.821 flat angles P-C4'-P energy: -46.018 tors. eta vs tors. theta energy: -62.172 Dist. restrs. and SS energy: 6.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -825.438068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.438068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.693270 (E_RNA) where: Base-Base interactions energy: -551.932 where: short stacking energy: -257.635 Base-Backbone interact. energy: 1.058 local terms energy: -277.819391 where: bonds (distance) C4'-P energy: -53.292 bonds (distance) P-C4' energy: -59.335 flat angles C4'-P-C4' energy: -58.337 flat angles P-C4'-P energy: -49.263 tors. eta vs tors. theta energy: -57.592 Dist. restrs. and SS energy: 3.255 (S_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: 327 Temperature: 1.300000 Total energy: -835.968679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.968679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.374375 (E_RNA) where: Base-Base interactions energy: -546.751 where: short stacking energy: -235.779 Base-Backbone interact. energy: -1.605 local terms energy: -289.018122 where: bonds (distance) C4'-P energy: -64.606 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -62.797 flat angles P-C4'-P energy: -46.639 tors. eta vs tors. theta energy: -66.479 Dist. restrs. and SS energy: 1.406 (S_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: 327 Temperature: 1.350000 Total energy: -684.120754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.120754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.495293 (E_RNA) where: Base-Base interactions energy: -464.403 where: short stacking energy: -175.218 Base-Backbone interact. energy: -0.950 local terms energy: -224.142356 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -63.614 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -45.467 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1264.420978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.420978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.499864 (E_RNA) where: Base-Base interactions energy: -894.554 where: short stacking energy: -362.385 Base-Backbone interact. energy: -1.434 local terms energy: -370.511205 where: bonds (distance) C4'-P energy: -64.989 bonds (distance) P-C4' energy: -71.871 flat angles C4'-P-C4' energy: -76.865 flat angles P-C4'-P energy: -46.225 tors. eta vs tors. theta energy: -110.562 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1191.687624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.687624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.222088 (E_RNA) where: Base-Base interactions energy: -843.747 where: short stacking energy: -353.231 Base-Backbone interact. energy: -1.280 local terms energy: -351.195089 where: bonds (distance) C4'-P energy: -63.560 bonds (distance) P-C4' energy: -59.079 flat angles C4'-P-C4' energy: -76.074 flat angles P-C4'-P energy: -52.674 tors. eta vs tors. theta energy: -99.808 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1093.887678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.887678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.847470 (E_RNA) where: Base-Base interactions energy: -742.000 where: short stacking energy: -313.862 Base-Backbone interact. energy: -1.126 local terms energy: -351.721285 where: bonds (distance) C4'-P energy: -61.997 bonds (distance) P-C4' energy: -65.053 flat angles C4'-P-C4' energy: -73.515 flat angles P-C4'-P energy: -47.061 tors. eta vs tors. theta energy: -104.095 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1054.512913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.512913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.846439 (E_RNA) where: Base-Base interactions energy: -702.049 where: short stacking energy: -311.603 Base-Backbone interact. energy: 1.472 local terms energy: -355.269614 where: bonds (distance) C4'-P energy: -58.437 bonds (distance) P-C4' energy: -79.357 flat angles C4'-P-C4' energy: -70.108 flat angles P-C4'-P energy: -51.923 tors. eta vs tors. theta energy: -95.445 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. 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: -948.617207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.617207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.200493 (E_RNA) where: Base-Base interactions energy: -618.033 where: short stacking energy: -270.407 Base-Backbone interact. energy: -1.435 local terms energy: -329.731962 where: bonds (distance) C4'-P energy: -67.845 bonds (distance) P-C4' energy: -66.568 flat angles C4'-P-C4' energy: -72.317 flat angles P-C4'-P energy: -44.042 tors. eta vs tors. theta energy: -78.961 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -935.960220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.960220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.866276 (E_RNA) where: Base-Base interactions energy: -616.811 where: short stacking energy: -276.164 Base-Backbone interact. energy: -1.247 local terms energy: -319.808033 where: bonds (distance) C4'-P energy: -67.321 bonds (distance) P-C4' energy: -58.705 flat angles C4'-P-C4' energy: -69.476 flat angles P-C4'-P energy: -47.344 tors. eta vs tors. theta energy: -76.962 Dist. restrs. and SS energy: 1.906 (S_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: 328 Temperature: 1.200000 Total energy: -867.991771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.991771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.230917 (E_RNA) where: Base-Base interactions energy: -574.395 where: short stacking energy: -239.901 Base-Backbone interact. energy: -1.485 local terms energy: -293.350537 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -59.992 flat angles C4'-P-C4' energy: -67.148 flat angles P-C4'-P energy: -46.593 tors. eta vs tors. theta energy: -69.351 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -827.738657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.738657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.069786 (E_RNA) where: Base-Base interactions energy: -572.315 where: short stacking energy: -238.506 Base-Backbone interact. energy: -1.127 local terms energy: -255.627605 where: bonds (distance) C4'-P energy: -63.501 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -55.893 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -769.177491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.177491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.546837 (E_RNA) where: Base-Base interactions energy: -518.107 where: short stacking energy: -219.374 Base-Backbone interact. energy: 1.185 local terms energy: -254.624535 where: bonds (distance) C4'-P energy: -57.834 bonds (distance) P-C4' energy: -69.449 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: 2.369 (S_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: 328 Temperature: 1.350000 Total energy: -655.472147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.472147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.536744 (E_RNA) where: Base-Base interactions energy: -449.954 where: short stacking energy: -171.236 Base-Backbone interact. energy: 2.121 local terms energy: -209.703485 where: bonds (distance) C4'-P energy: -52.093 bonds (distance) P-C4' energy: -65.726 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1246.733196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.733196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.984842 (E_RNA) where: Base-Base interactions energy: -869.599 where: short stacking energy: -336.925 Base-Backbone interact. energy: -2.140 local terms energy: -376.245291 where: bonds (distance) C4'-P energy: -63.479 bonds (distance) P-C4' energy: -67.930 flat angles C4'-P-C4' energy: -77.495 flat angles P-C4'-P energy: -60.669 tors. eta vs tors. theta energy: -106.673 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1185.615408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.615408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.407947 (E_RNA) where: Base-Base interactions energy: -829.267 where: short stacking energy: -335.242 Base-Backbone interact. energy: 0.722 local terms energy: -357.863153 where: bonds (distance) C4'-P energy: -60.902 bonds (distance) P-C4' energy: -64.715 flat angles C4'-P-C4' energy: -79.141 flat angles P-C4'-P energy: -57.982 tors. eta vs tors. theta energy: -95.123 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1104.730873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.730873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.605816 (E_RNA) where: Base-Base interactions energy: -746.223 where: short stacking energy: -333.254 Base-Backbone interact. energy: -1.174 local terms energy: -359.208843 where: bonds (distance) C4'-P energy: -55.601 bonds (distance) P-C4' energy: -74.886 flat angles C4'-P-C4' energy: -75.365 flat angles P-C4'-P energy: -51.647 tors. eta vs tors. theta energy: -101.710 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1032.355449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.355449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.615059 (E_RNA) where: Base-Base interactions energy: -705.600 where: short stacking energy: -300.955 Base-Backbone interact. energy: -0.511 local terms energy: -331.504724 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -72.133 flat angles C4'-P-C4' energy: -71.854 flat angles P-C4'-P energy: -53.571 tors. eta vs tors. theta energy: -85.925 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. 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: -932.914985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.914985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.569550 (E_RNA) where: Base-Base interactions energy: -624.206 where: short stacking energy: -270.030 Base-Backbone interact. energy: -3.494 local terms energy: -305.869550 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -67.022 flat angles C4'-P-C4' energy: -68.113 flat angles P-C4'-P energy: -48.295 tors. eta vs tors. theta energy: -69.491 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -928.140615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.140615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.394478 (E_RNA) where: Base-Base interactions energy: -623.924 where: short stacking energy: -277.725 Base-Backbone interact. energy: 0.778 local terms energy: -309.248804 where: bonds (distance) C4'-P energy: -54.432 bonds (distance) P-C4' energy: -64.198 flat angles C4'-P-C4' energy: -74.249 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -77.068 Dist. restrs. and SS energy: 4.254 (S_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: 329 Temperature: 1.200000 Total energy: -862.666663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.666663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.873985 (E_RNA) where: Base-Base interactions energy: -592.498 where: short stacking energy: -236.258 Base-Backbone interact. energy: -2.642 local terms energy: -269.733196 where: bonds (distance) C4'-P energy: -55.369 bonds (distance) P-C4' energy: -62.963 flat angles C4'-P-C4' energy: -58.129 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -58.654 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -823.811185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.811185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.361626 (E_RNA) where: Base-Base interactions energy: -547.568 where: short stacking energy: -222.013 Base-Backbone interact. energy: -1.221 local terms energy: -276.572124 where: bonds (distance) C4'-P energy: -71.304 bonds (distance) P-C4' energy: -65.281 flat angles C4'-P-C4' energy: -50.981 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -52.993 Dist. restrs. and SS energy: 1.550 (S_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: 329 Temperature: 1.300000 Total energy: -797.857958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.857958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.042147 (E_RNA) where: Base-Base interactions energy: -526.311 where: short stacking energy: -203.486 Base-Backbone interact. energy: 0.329 local terms energy: -273.059408 where: bonds (distance) C4'-P energy: -54.884 bonds (distance) P-C4' energy: -61.994 flat angles C4'-P-C4' energy: -58.479 flat angles P-C4'-P energy: -45.426 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 1.184 (S_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: 329 Temperature: 1.350000 Total energy: -658.887435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.887435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.341514 (E_RNA) where: Base-Base interactions energy: -438.654 where: short stacking energy: -189.560 Base-Backbone interact. energy: -0.527 local terms energy: -224.160743 where: bonds (distance) C4'-P energy: -49.484 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -60.502 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1271.148731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.148731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.231923 (E_RNA) where: Base-Base interactions energy: -883.634 where: short stacking energy: -368.705 Base-Backbone interact. energy: 1.548 local terms energy: -390.146006 where: bonds (distance) C4'-P energy: -72.168 bonds (distance) P-C4' energy: -70.535 flat angles C4'-P-C4' energy: -82.986 flat angles P-C4'-P energy: -56.848 tors. eta vs tors. theta energy: -107.610 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1191.394699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.394699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.465110 (E_RNA) where: Base-Base interactions energy: -825.439 where: short stacking energy: -342.121 Base-Backbone interact. energy: -1.785 local terms energy: -366.241608 where: bonds (distance) C4'-P energy: -70.895 bonds (distance) P-C4' energy: -69.490 flat angles C4'-P-C4' energy: -73.694 flat angles P-C4'-P energy: -51.736 tors. eta vs tors. theta energy: -100.427 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1115.372647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.372647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.220809 (E_RNA) where: Base-Base interactions energy: -765.425 where: short stacking energy: -322.544 Base-Backbone interact. energy: -0.255 local terms energy: -350.540532 where: bonds (distance) C4'-P energy: -55.886 bonds (distance) P-C4' energy: -71.331 flat angles C4'-P-C4' energy: -73.554 flat angles P-C4'-P energy: -52.974 tors. eta vs tors. theta energy: -96.796 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1024.295032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.295032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.902366 (E_RNA) where: Base-Base interactions energy: -705.122 where: short stacking energy: -297.913 Base-Backbone interact. energy: -1.393 local terms energy: -318.387340 where: bonds (distance) C4'-P energy: -55.033 bonds (distance) P-C4' energy: -58.402 flat angles C4'-P-C4' energy: -70.136 flat angles P-C4'-P energy: -49.006 tors. eta vs tors. theta energy: -85.810 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -991.527487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.527487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.326176 (E_RNA) where: Base-Base interactions energy: -676.781 where: short stacking energy: -293.727 Base-Backbone interact. energy: -1.902 local terms energy: -314.643182 where: bonds (distance) C4'-P energy: -62.971 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -73.501 flat angles P-C4'-P energy: -47.144 tors. eta vs tors. theta energy: -78.592 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -905.403791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.403791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.655544 (E_RNA) where: Base-Base interactions energy: -603.844 where: short stacking energy: -270.340 Base-Backbone interact. energy: -1.839 local terms energy: -300.972085 where: bonds (distance) C4'-P energy: -60.409 bonds (distance) P-C4' energy: -62.646 flat angles C4'-P-C4' energy: -57.797 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -75.443 Dist. restrs. and SS energy: 1.252 (S_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: 330 Temperature: 1.200000 Total energy: -886.291564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.291564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.074002 (E_RNA) where: Base-Base interactions energy: -608.044 where: short stacking energy: -233.030 Base-Backbone interact. energy: -1.518 local terms energy: -277.512333 where: bonds (distance) C4'-P energy: -55.462 bonds (distance) P-C4' energy: -62.210 flat angles C4'-P-C4' energy: -65.854 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -58.275 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -821.804264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.804264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.418479 (E_RNA) where: Base-Base interactions energy: -552.440 where: short stacking energy: -240.057 Base-Backbone interact. energy: -0.526 local terms energy: -269.452482 where: bonds (distance) C4'-P energy: -53.190 bonds (distance) P-C4' energy: -60.881 flat angles C4'-P-C4' energy: -61.193 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -61.936 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -787.963336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.963336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.125363 (E_RNA) where: Base-Base interactions energy: -512.123 where: short stacking energy: -238.896 Base-Backbone interact. energy: -0.398 local terms energy: -278.604028 where: bonds (distance) C4'-P energy: -59.222 bonds (distance) P-C4' energy: -65.751 flat angles C4'-P-C4' energy: -64.310 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -52.105 Dist. restrs. and SS energy: 3.162 (S_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: 330 Temperature: 1.350000 Total energy: -661.981537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.981537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.103510 (E_RNA) where: Base-Base interactions energy: -446.214 where: short stacking energy: -179.648 Base-Backbone interact. energy: 1.659 local terms energy: -222.548938 where: bonds (distance) C4'-P energy: -57.907 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -58.357 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1245.372929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.372929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.138483 (E_RNA) where: Base-Base interactions energy: -862.466 where: short stacking energy: -361.778 Base-Backbone interact. energy: -0.963 local terms energy: -383.709879 where: bonds (distance) C4'-P energy: -74.375 bonds (distance) P-C4' energy: -74.433 flat angles C4'-P-C4' energy: -80.202 flat angles P-C4'-P energy: -52.436 tors. eta vs tors. theta energy: -102.264 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1177.999229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.999229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.502643 (E_RNA) where: Base-Base interactions energy: -840.557 where: short stacking energy: -324.865 Base-Backbone interact. energy: 0.266 local terms energy: -339.211260 where: bonds (distance) C4'-P energy: -67.301 bonds (distance) P-C4' energy: -65.592 flat angles C4'-P-C4' energy: -71.117 flat angles P-C4'-P energy: -44.697 tors. eta vs tors. theta energy: -90.503 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1097.379199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.379199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.817004 (E_RNA) where: Base-Base interactions energy: -757.257 where: short stacking energy: -324.377 Base-Backbone interact. energy: 3.824 local terms energy: -345.384064 where: bonds (distance) C4'-P energy: -62.886 bonds (distance) P-C4' energy: -63.491 flat angles C4'-P-C4' energy: -67.396 flat angles P-C4'-P energy: -55.595 tors. eta vs tors. theta energy: -96.017 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1050.987487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.987487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.790037 (E_RNA) where: Base-Base interactions energy: -698.503 where: short stacking energy: -292.991 Base-Backbone interact. energy: -1.879 local terms energy: -354.408429 where: bonds (distance) C4'-P energy: -67.667 bonds (distance) P-C4' energy: -64.600 flat angles C4'-P-C4' energy: -80.761 flat angles P-C4'-P energy: -52.295 tors. eta vs tors. theta energy: -89.086 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -988.191520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.191520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.662162 (E_RNA) where: Base-Base interactions energy: -673.918 where: short stacking energy: -273.580 Base-Backbone interact. energy: 1.713 local terms energy: -318.457807 where: bonds (distance) C4'-P energy: -55.875 bonds (distance) P-C4' energy: -55.742 flat angles C4'-P-C4' energy: -73.638 flat angles P-C4'-P energy: -54.211 tors. eta vs tors. theta energy: -78.992 Dist. restrs. and SS energy: 2.471 (S_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: 331 Temperature: 1.150000 Total energy: -937.637520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.637520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.106329 (E_RNA) where: Base-Base interactions energy: -624.835 where: short stacking energy: -266.895 Base-Backbone interact. energy: -0.125 local terms energy: -314.146559 where: bonds (distance) C4'-P energy: -60.547 bonds (distance) P-C4' energy: -72.384 flat angles C4'-P-C4' energy: -66.210 flat angles P-C4'-P energy: -40.656 tors. eta vs tors. theta energy: -74.350 Dist. restrs. and SS energy: 1.469 (S_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: 331 Temperature: 1.200000 Total energy: -884.669364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.669364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.047996 (E_RNA) where: Base-Base interactions energy: -594.810 where: short stacking energy: -256.991 Base-Backbone interact. energy: -0.449 local terms energy: -291.789065 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -66.007 flat angles C4'-P-C4' energy: -73.039 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -70.641 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -853.868559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.868559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.372175 (E_RNA) where: Base-Base interactions energy: -566.212 where: short stacking energy: -238.692 Base-Backbone interact. energy: 1.198 local terms energy: -289.358272 where: bonds (distance) C4'-P energy: -63.483 bonds (distance) P-C4' energy: -71.382 flat angles C4'-P-C4' energy: -71.000 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -57.805 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -767.940749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.940749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.346488 (E_RNA) where: Base-Base interactions energy: -526.209 where: short stacking energy: -227.373 Base-Backbone interact. energy: -0.296 local terms energy: -249.841388 where: bonds (distance) C4'-P energy: -59.311 bonds (distance) P-C4' energy: -53.392 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -52.680 Dist. restrs. and SS energy: 8.406 (S_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: 331 Temperature: 1.350000 Total energy: -676.299131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.299131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.952233 (E_RNA) where: Base-Base interactions energy: -449.298 where: short stacking energy: -193.916 Base-Backbone interact. energy: -1.453 local terms energy: -227.201020 where: bonds (distance) C4'-P energy: -60.934 bonds (distance) P-C4' energy: -55.107 flat angles C4'-P-C4' energy: -54.460 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -29.810 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1257.048599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.048599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.822046 (E_RNA) where: Base-Base interactions energy: -882.360 where: short stacking energy: -365.055 Base-Backbone interact. energy: -1.262 local terms energy: -375.200537 where: bonds (distance) C4'-P energy: -65.379 bonds (distance) P-C4' energy: -76.809 flat angles C4'-P-C4' energy: -76.406 flat angles P-C4'-P energy: -56.078 tors. eta vs tors. theta energy: -100.528 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1178.080026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.080026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.597351 (E_RNA) where: Base-Base interactions energy: -841.786 where: short stacking energy: -340.374 Base-Backbone interact. energy: -0.007 local terms energy: -343.804292 where: bonds (distance) C4'-P energy: -57.692 bonds (distance) P-C4' energy: -72.883 flat angles C4'-P-C4' energy: -66.936 flat angles P-C4'-P energy: -48.634 tors. eta vs tors. theta energy: -97.660 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1121.541065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.541065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.224513 (E_RNA) where: Base-Base interactions energy: -763.041 where: short stacking energy: -342.490 Base-Backbone interact. energy: -1.590 local terms energy: -358.593475 where: bonds (distance) C4'-P energy: -62.362 bonds (distance) P-C4' energy: -70.415 flat angles C4'-P-C4' energy: -72.753 flat angles P-C4'-P energy: -47.495 tors. eta vs tors. theta energy: -105.569 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1051.893856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.893856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.387507 (E_RNA) where: Base-Base interactions energy: -719.363 where: short stacking energy: -319.524 Base-Backbone interact. energy: -0.847 local terms energy: -336.177454 where: bonds (distance) C4'-P energy: -51.673 bonds (distance) P-C4' energy: -72.307 flat angles C4'-P-C4' energy: -81.144 flat angles P-C4'-P energy: -41.721 tors. eta vs tors. theta energy: -89.333 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -971.722520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.722520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.011069 (E_RNA) where: Base-Base interactions energy: -670.397 where: short stacking energy: -278.971 Base-Backbone interact. energy: -1.345 local terms energy: -302.269076 where: bonds (distance) C4'-P energy: -60.965 bonds (distance) P-C4' energy: -62.188 flat angles C4'-P-C4' energy: -59.172 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -81.197 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -938.353661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.353661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.118153 (E_RNA) where: Base-Base interactions energy: -642.415 where: short stacking energy: -284.024 Base-Backbone interact. energy: -0.027 local terms energy: -298.676298 where: bonds (distance) C4'-P energy: -61.945 bonds (distance) P-C4' energy: -58.269 flat angles C4'-P-C4' energy: -64.218 flat angles P-C4'-P energy: -45.235 tors. eta vs tors. theta energy: -69.008 Dist. restrs. and SS energy: 2.764 (S_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: 332 Temperature: 1.200000 Total energy: -923.825807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.825807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.784012 (E_RNA) where: Base-Base interactions energy: -641.169 where: short stacking energy: -280.427 Base-Backbone interact. energy: -0.797 local terms energy: -285.818210 where: bonds (distance) C4'-P energy: -61.453 bonds (distance) P-C4' energy: -58.619 flat angles C4'-P-C4' energy: -61.554 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -70.979 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -813.909969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.909969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.670612 (E_RNA) where: Base-Base interactions energy: -517.687 where: short stacking energy: -219.216 Base-Backbone interact. energy: -2.865 local terms energy: -294.118241 where: bonds (distance) C4'-P energy: -62.164 bonds (distance) P-C4' energy: -60.648 flat angles C4'-P-C4' energy: -70.067 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -58.770 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -734.322665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.322665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.169495 (E_RNA) where: Base-Base interactions energy: -488.440 where: short stacking energy: -198.494 Base-Backbone interact. energy: -1.128 local terms energy: -247.601371 where: bonds (distance) C4'-P energy: -55.876 bonds (distance) P-C4' energy: -52.665 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -44.358 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -755.808061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.808061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.671428 (E_RNA) where: Base-Base interactions energy: -499.853 where: short stacking energy: -214.450 Base-Backbone interact. energy: -0.868 local terms energy: -255.950914 where: bonds (distance) C4'-P energy: -62.483 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -63.543 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1278.230072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.230072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.725461 (E_RNA) where: Base-Base interactions energy: -903.613 where: short stacking energy: -371.606 Base-Backbone interact. energy: -0.656 local terms energy: -375.456969 where: bonds (distance) C4'-P energy: -66.500 bonds (distance) P-C4' energy: -65.029 flat angles C4'-P-C4' energy: -79.934 flat angles P-C4'-P energy: -50.712 tors. eta vs tors. theta energy: -113.282 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1185.642061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.642061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.321793 (E_RNA) where: Base-Base interactions energy: -828.160 where: short stacking energy: -350.377 Base-Backbone interact. energy: -0.585 local terms energy: -363.577666 where: bonds (distance) C4'-P energy: -69.840 bonds (distance) P-C4' energy: -66.302 flat angles C4'-P-C4' energy: -70.041 flat angles P-C4'-P energy: -52.808 tors. eta vs tors. theta energy: -104.587 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1109.138962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.138962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.512798 (E_RNA) where: Base-Base interactions energy: -746.144 where: short stacking energy: -324.337 Base-Backbone interact. energy: -1.995 local terms energy: -363.374089 where: bonds (distance) C4'-P energy: -69.353 bonds (distance) P-C4' energy: -63.282 flat angles C4'-P-C4' energy: -74.664 flat angles P-C4'-P energy: -55.864 tors. eta vs tors. theta energy: -100.211 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1096.207034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.207034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.746063 (E_RNA) where: Base-Base interactions energy: -757.637 where: short stacking energy: -320.904 Base-Backbone interact. energy: -0.268 local terms energy: -342.841473 where: bonds (distance) C4'-P energy: -58.973 bonds (distance) P-C4' energy: -64.191 flat angles C4'-P-C4' energy: -75.443 flat angles P-C4'-P energy: -46.625 tors. eta vs tors. theta energy: -97.610 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -990.454140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.454140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.056157 (E_RNA) where: Base-Base interactions energy: -684.798 where: short stacking energy: -285.416 Base-Backbone interact. energy: 0.676 local terms energy: -306.933771 where: bonds (distance) C4'-P energy: -63.791 bonds (distance) P-C4' energy: -56.586 flat angles C4'-P-C4' energy: -73.398 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -80.060 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -927.134252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.134252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.400160 (E_RNA) where: Base-Base interactions energy: -618.630 where: short stacking energy: -258.766 Base-Backbone interact. energy: -1.180 local terms energy: -309.590378 where: bonds (distance) C4'-P energy: -56.431 bonds (distance) P-C4' energy: -62.621 flat angles C4'-P-C4' energy: -72.089 flat angles P-C4'-P energy: -47.666 tors. eta vs tors. theta energy: -70.783 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -902.069513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.069513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.803809 (E_RNA) where: Base-Base interactions energy: -601.941 where: short stacking energy: -258.776 Base-Backbone interact. energy: -0.695 local terms energy: -300.167933 where: bonds (distance) C4'-P energy: -56.827 bonds (distance) P-C4' energy: -59.722 flat angles C4'-P-C4' energy: -63.219 flat angles P-C4'-P energy: -45.264 tors. eta vs tors. theta energy: -75.136 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -828.001578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.001578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.338470 (E_RNA) where: Base-Base interactions energy: -548.689 where: short stacking energy: -228.662 Base-Backbone interact. energy: -1.550 local terms energy: -279.099419 where: bonds (distance) C4'-P energy: -65.636 bonds (distance) P-C4' energy: -67.802 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -47.370 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 1.337 (S_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: 333 Temperature: 1.300000 Total energy: -712.050840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.050840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.562682 (E_RNA) where: Base-Base interactions energy: -455.604 where: short stacking energy: -205.946 Base-Backbone interact. energy: -1.024 local terms energy: -259.935483 where: bonds (distance) C4'-P energy: -65.264 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -59.854 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -773.263299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.263299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.812175 (E_RNA) where: Base-Base interactions energy: -519.280 where: short stacking energy: -225.042 Base-Backbone interact. energy: -0.998 local terms energy: -254.534381 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -65.716 flat angles C4'-P-C4' energy: -60.297 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -53.343 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1267.502975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.502975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.758022 (E_RNA) where: Base-Base interactions energy: -885.682 where: short stacking energy: -376.534 Base-Backbone interact. energy: -2.313 local terms energy: -384.762731 where: bonds (distance) C4'-P energy: -67.062 bonds (distance) P-C4' energy: -73.474 flat angles C4'-P-C4' energy: -76.098 flat angles P-C4'-P energy: -52.878 tors. eta vs tors. theta energy: -115.251 Dist. restrs. and SS energy: 5.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1183.718628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.718628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.750728 (E_RNA) where: Base-Base interactions energy: -833.185 where: short stacking energy: -352.195 Base-Backbone interact. energy: -0.774 local terms energy: -353.791504 where: bonds (distance) C4'-P energy: -57.501 bonds (distance) P-C4' energy: -67.349 flat angles C4'-P-C4' energy: -74.276 flat angles P-C4'-P energy: -50.149 tors. eta vs tors. theta energy: -104.517 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1089.847099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.847099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.309322 (E_RNA) where: Base-Base interactions energy: -734.381 where: short stacking energy: -321.065 Base-Backbone interact. energy: 0.877 local terms energy: -358.805751 where: bonds (distance) C4'-P energy: -70.988 bonds (distance) P-C4' energy: -62.085 flat angles C4'-P-C4' energy: -77.640 flat angles P-C4'-P energy: -50.327 tors. eta vs tors. theta energy: -97.765 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1082.212694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.212694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.908407 (E_RNA) where: Base-Base interactions energy: -756.187 where: short stacking energy: -322.571 Base-Backbone interact. energy: 2.382 local terms energy: -329.102486 where: bonds (distance) C4'-P energy: -59.474 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -71.619 flat angles P-C4'-P energy: -53.800 tors. eta vs tors. theta energy: -93.960 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -941.588340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.588340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.718920 (E_RNA) where: Base-Base interactions energy: -643.921 where: short stacking energy: -279.388 Base-Backbone interact. energy: 2.141 local terms energy: -301.939614 where: bonds (distance) C4'-P energy: -52.315 bonds (distance) P-C4' energy: -65.646 flat angles C4'-P-C4' energy: -60.334 flat angles P-C4'-P energy: -44.451 tors. eta vs tors. theta energy: -79.194 Dist. restrs. and SS energy: 2.131 (S_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: 334 Temperature: 1.150000 Total energy: -902.340908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.340908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.084507 (E_RNA) where: Base-Base interactions energy: -606.489 where: short stacking energy: -258.458 Base-Backbone interact. energy: -2.131 local terms energy: -295.464680 where: bonds (distance) C4'-P energy: -54.083 bonds (distance) P-C4' energy: -60.878 flat angles C4'-P-C4' energy: -66.367 flat angles P-C4'-P energy: -42.307 tors. eta vs tors. theta energy: -71.829 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -894.641066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.641066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.784096 (E_RNA) where: Base-Base interactions energy: -574.098 where: short stacking energy: -264.703 Base-Backbone interact. energy: 0.801 local terms energy: -322.486472 where: bonds (distance) C4'-P energy: -61.860 bonds (distance) P-C4' energy: -66.271 flat angles C4'-P-C4' energy: -66.777 flat angles P-C4'-P energy: -40.774 tors. eta vs tors. theta energy: -86.805 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -813.429061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.429061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.372202 (E_RNA) where: Base-Base interactions energy: -546.709 where: short stacking energy: -214.387 Base-Backbone interact. energy: 1.459 local terms energy: -269.122044 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -56.313 flat angles C4'-P-C4' energy: -72.298 flat angles P-C4'-P energy: -40.494 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -757.584201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.584201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.382982 (E_RNA) where: Base-Base interactions energy: -475.372 where: short stacking energy: -205.961 Base-Backbone interact. energy: -0.312 local terms energy: -285.698465 where: bonds (distance) C4'-P energy: -59.419 bonds (distance) P-C4' energy: -63.315 flat angles C4'-P-C4' energy: -71.417 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -729.239555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.239555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.635860 (E_RNA) where: Base-Base interactions energy: -461.895 where: short stacking energy: -196.907 Base-Backbone interact. energy: 0.149 local terms energy: -275.889879 where: bonds (distance) C4'-P energy: -55.061 bonds (distance) P-C4' energy: -67.018 flat angles C4'-P-C4' energy: -65.896 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -55.464 Dist. restrs. and SS energy: 8.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1250.115786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.115786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.986854 (E_RNA) where: Base-Base interactions energy: -865.618 where: short stacking energy: -372.155 Base-Backbone interact. energy: -1.540 local terms energy: -386.828587 where: bonds (distance) C4'-P energy: -63.656 bonds (distance) P-C4' energy: -66.606 flat angles C4'-P-C4' energy: -81.646 flat angles P-C4'-P energy: -60.396 tors. eta vs tors. theta energy: -114.525 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1145.422330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.422330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.792326 (E_RNA) where: Base-Base interactions energy: -804.955 where: short stacking energy: -347.629 Base-Backbone interact. energy: 0.221 local terms energy: -342.058371 where: bonds (distance) C4'-P energy: -59.422 bonds (distance) P-C4' energy: -66.588 flat angles C4'-P-C4' energy: -76.739 flat angles P-C4'-P energy: -44.646 tors. eta vs tors. theta energy: -94.662 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1078.473977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.473977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.665696 (E_RNA) where: Base-Base interactions energy: -733.371 where: short stacking energy: -311.289 Base-Backbone interact. energy: -1.292 local terms energy: -345.002603 where: bonds (distance) C4'-P energy: -65.592 bonds (distance) P-C4' energy: -66.832 flat angles C4'-P-C4' energy: -67.987 flat angles P-C4'-P energy: -52.995 tors. eta vs tors. theta energy: -91.596 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1072.184871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.184871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.376060 (E_RNA) where: Base-Base interactions energy: -721.335 where: short stacking energy: -302.994 Base-Backbone interact. energy: -1.701 local terms energy: -350.339852 where: bonds (distance) C4'-P energy: -66.565 bonds (distance) P-C4' energy: -66.897 flat angles C4'-P-C4' energy: -73.362 flat angles P-C4'-P energy: -53.084 tors. eta vs tors. theta energy: -90.432 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -968.350200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.350200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.159824 (E_RNA) where: Base-Base interactions energy: -647.903 where: short stacking energy: -287.129 Base-Backbone interact. energy: 3.052 local terms energy: -331.309120 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -79.322 flat angles C4'-P-C4' energy: -75.838 flat angles P-C4'-P energy: -47.983 tors. eta vs tors. theta energy: -80.103 Dist. restrs. and SS energy: 7.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -933.906459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.906459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.494109 (E_RNA) where: Base-Base interactions energy: -618.589 where: short stacking energy: -267.302 Base-Backbone interact. energy: -1.184 local terms energy: -315.721701 where: bonds (distance) C4'-P energy: -69.710 bonds (distance) P-C4' energy: -62.366 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -51.730 tors. eta vs tors. theta energy: -70.092 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -911.575934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.575934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.866066 (E_RNA) where: Base-Base interactions energy: -634.877 where: short stacking energy: -280.950 Base-Backbone interact. energy: 1.101 local terms energy: -282.090020 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -54.594 flat angles C4'-P-C4' energy: -73.940 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -72.102 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -795.353508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.353508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.292829 (E_RNA) where: Base-Base interactions energy: -548.921 where: short stacking energy: -245.084 Base-Backbone interact. energy: -0.420 local terms energy: -247.952554 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -57.008 flat angles C4'-P-C4' energy: -55.253 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -56.207 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -764.475956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.475956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.080866 (E_RNA) where: Base-Base interactions energy: -511.202 where: short stacking energy: -229.785 Base-Backbone interact. energy: 0.495 local terms energy: -259.373834 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -60.254 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -58.892 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -663.450659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.450659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.115079 (E_RNA) where: Base-Base interactions energy: -446.499 where: short stacking energy: -185.189 Base-Backbone interact. energy: 2.608 local terms energy: -224.223910 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1243.073719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.073719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.786355 (E_RNA) where: Base-Base interactions energy: -871.337 where: short stacking energy: -356.973 Base-Backbone interact. energy: -2.209 local terms energy: -376.240072 where: bonds (distance) C4'-P energy: -53.116 bonds (distance) P-C4' energy: -75.787 flat angles C4'-P-C4' energy: -79.404 flat angles P-C4'-P energy: -53.876 tors. eta vs tors. theta energy: -114.057 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1190.063205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.063205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.062253 (E_RNA) where: Base-Base interactions energy: -817.952 where: short stacking energy: -353.687 Base-Backbone interact. energy: 3.980 local terms energy: -377.091031 where: bonds (distance) C4'-P energy: -66.874 bonds (distance) P-C4' energy: -77.804 flat angles C4'-P-C4' energy: -81.955 flat angles P-C4'-P energy: -51.609 tors. eta vs tors. theta energy: -98.848 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1103.366002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.366002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.802143 (E_RNA) where: Base-Base interactions energy: -758.784 where: short stacking energy: -325.075 Base-Backbone interact. energy: -0.560 local terms energy: -345.458173 where: bonds (distance) C4'-P energy: -62.707 bonds (distance) P-C4' energy: -67.592 flat angles C4'-P-C4' energy: -71.829 flat angles P-C4'-P energy: -49.166 tors. eta vs tors. theta energy: -94.163 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1108.958572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.958572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.270405 (E_RNA) where: Base-Base interactions energy: -767.977 where: short stacking energy: -327.753 Base-Backbone interact. energy: -0.835 local terms energy: -342.458732 where: bonds (distance) C4'-P energy: -64.974 bonds (distance) P-C4' energy: -68.899 flat angles C4'-P-C4' energy: -63.965 flat angles P-C4'-P energy: -52.615 tors. eta vs tors. theta energy: -92.007 Dist. restrs. and SS energy: 2.312 (S_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: 336 Temperature: 1.100000 Total energy: -962.426068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.426068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.429848 (E_RNA) where: Base-Base interactions energy: -655.105 where: short stacking energy: -281.206 Base-Backbone interact. energy: -1.832 local terms energy: -307.492451 where: bonds (distance) C4'-P energy: -51.160 bonds (distance) P-C4' energy: -66.169 flat angles C4'-P-C4' energy: -63.743 flat angles P-C4'-P energy: -49.076 tors. eta vs tors. theta energy: -77.345 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -952.385766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.385766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.308478 (E_RNA) where: Base-Base interactions energy: -642.645 where: short stacking energy: -282.904 Base-Backbone interact. energy: -2.155 local terms energy: -308.508982 where: bonds (distance) C4'-P energy: -59.217 bonds (distance) P-C4' energy: -66.566 flat angles C4'-P-C4' energy: -67.026 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -78.942 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -867.497184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.497184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.169994 (E_RNA) where: Base-Base interactions energy: -579.498 where: short stacking energy: -241.702 Base-Backbone interact. energy: -2.146 local terms energy: -290.525983 where: bonds (distance) C4'-P energy: -63.169 bonds (distance) P-C4' energy: -54.520 flat angles C4'-P-C4' energy: -58.454 flat angles P-C4'-P energy: -47.074 tors. eta vs tors. theta energy: -67.308 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -812.080838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.080838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.106501 (E_RNA) where: Base-Base interactions energy: -546.187 where: short stacking energy: -212.723 Base-Backbone interact. energy: -0.210 local terms energy: -267.710246 where: bonds (distance) C4'-P energy: -55.256 bonds (distance) P-C4' energy: -56.684 flat angles C4'-P-C4' energy: -63.093 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -55.521 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -768.520164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.520164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.497903 (E_RNA) where: Base-Base interactions energy: -531.529 where: short stacking energy: -228.593 Base-Backbone interact. energy: -2.616 local terms energy: -240.352942 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -54.480 flat angles C4'-P-C4' energy: -56.698 flat angles P-C4'-P energy: -43.239 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -690.057947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.057947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.983825 (E_RNA) where: Base-Base interactions energy: -452.833 where: short stacking energy: -194.837 Base-Backbone interact. energy: -0.352 local terms energy: -246.798414 where: bonds (distance) C4'-P energy: -62.495 bonds (distance) P-C4' energy: -63.804 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 9.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1234.601852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.601852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.272127 (E_RNA) where: Base-Base interactions energy: -871.864 where: short stacking energy: -365.614 Base-Backbone interact. energy: -1.557 local terms energy: -363.851290 where: bonds (distance) C4'-P energy: -72.737 bonds (distance) P-C4' energy: -62.009 flat angles C4'-P-C4' energy: -76.561 flat angles P-C4'-P energy: -47.604 tors. eta vs tors. theta energy: -104.940 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1157.799948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.799948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.368640 (E_RNA) where: Base-Base interactions energy: -800.025 where: short stacking energy: -336.897 Base-Backbone interact. energy: -0.618 local terms energy: -361.725134 where: bonds (distance) C4'-P energy: -60.115 bonds (distance) P-C4' energy: -74.920 flat angles C4'-P-C4' energy: -76.789 flat angles P-C4'-P energy: -50.158 tors. eta vs tors. theta energy: -99.743 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1086.245643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.245643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.843760 (E_RNA) where: Base-Base interactions energy: -719.029 where: short stacking energy: -320.803 Base-Backbone interact. energy: 0.274 local terms energy: -369.088301 where: bonds (distance) C4'-P energy: -69.157 bonds (distance) P-C4' energy: -69.619 flat angles C4'-P-C4' energy: -80.107 flat angles P-C4'-P energy: -52.750 tors. eta vs tors. theta energy: -97.455 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1042.102180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.102180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.223930 (E_RNA) where: Base-Base interactions energy: -724.043 where: short stacking energy: -300.846 Base-Backbone interact. energy: -1.967 local terms energy: -317.213825 where: bonds (distance) C4'-P energy: -57.773 bonds (distance) P-C4' energy: -69.811 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -46.476 tors. eta vs tors. theta energy: -85.067 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -940.383148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.383148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.158331 (E_RNA) where: Base-Base interactions energy: -614.130 where: short stacking energy: -262.159 Base-Backbone interact. energy: -2.252 local terms energy: -327.776434 where: bonds (distance) C4'-P energy: -76.879 bonds (distance) P-C4' energy: -63.542 flat angles C4'-P-C4' energy: -64.660 flat angles P-C4'-P energy: -50.747 tors. eta vs tors. theta energy: -71.948 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -928.793689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.793689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.465054 (E_RNA) where: Base-Base interactions energy: -612.121 where: short stacking energy: -268.170 Base-Backbone interact. energy: 1.009 local terms energy: -318.352816 where: bonds (distance) C4'-P energy: -55.649 bonds (distance) P-C4' energy: -59.289 flat angles C4'-P-C4' energy: -69.626 flat angles P-C4'-P energy: -48.560 tors. eta vs tors. theta energy: -85.229 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -887.479034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.479034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.016119 (E_RNA) where: Base-Base interactions energy: -591.778 where: short stacking energy: -256.687 Base-Backbone interact. energy: -0.424 local terms energy: -299.814112 where: bonds (distance) C4'-P energy: -60.404 bonds (distance) P-C4' energy: -59.948 flat angles C4'-P-C4' energy: -73.112 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -68.356 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -841.347874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.347874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.791574 (E_RNA) where: Base-Base interactions energy: -566.889 where: short stacking energy: -246.697 Base-Backbone interact. energy: -0.975 local terms energy: -274.927253 where: bonds (distance) C4'-P energy: -51.801 bonds (distance) P-C4' energy: -63.778 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -42.212 tors. eta vs tors. theta energy: -60.480 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -791.898021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.898021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.496682 (E_RNA) where: Base-Base interactions energy: -532.063 where: short stacking energy: -227.992 Base-Backbone interact. energy: -1.276 local terms energy: -261.157358 where: bonds (distance) C4'-P energy: -55.262 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -60.670 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -56.051 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -688.231454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.231454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.426578 (E_RNA) where: Base-Base interactions energy: -452.494 where: short stacking energy: -193.152 Base-Backbone interact. energy: 2.961 local terms energy: -246.893649 where: bonds (distance) C4'-P energy: -57.112 bonds (distance) P-C4' energy: -61.461 flat angles C4'-P-C4' energy: -60.525 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 8.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1248.140651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.140651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.474976 (E_RNA) where: Base-Base interactions energy: -870.684 where: short stacking energy: -357.936 Base-Backbone interact. energy: -3.684 local terms energy: -379.106621 where: bonds (distance) C4'-P energy: -68.673 bonds (distance) P-C4' energy: -64.974 flat angles C4'-P-C4' energy: -83.140 flat angles P-C4'-P energy: -51.423 tors. eta vs tors. theta energy: -110.897 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1144.936367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.936367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.470996 (E_RNA) where: Base-Base interactions energy: -796.083 where: short stacking energy: -321.613 Base-Backbone interact. energy: -1.892 local terms energy: -347.496048 where: bonds (distance) C4'-P energy: -58.719 bonds (distance) P-C4' energy: -73.332 flat angles C4'-P-C4' energy: -76.696 flat angles P-C4'-P energy: -46.606 tors. eta vs tors. theta energy: -92.144 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1101.344258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.344258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.389458 (E_RNA) where: Base-Base interactions energy: -748.859 where: short stacking energy: -339.135 Base-Backbone interact. energy: -1.194 local terms energy: -352.337106 where: bonds (distance) C4'-P energy: -62.659 bonds (distance) P-C4' energy: -67.063 flat angles C4'-P-C4' energy: -80.702 flat angles P-C4'-P energy: -43.905 tors. eta vs tors. theta energy: -98.008 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -992.359424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.359424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.590668 (E_RNA) where: Base-Base interactions energy: -663.849 where: short stacking energy: -284.367 Base-Backbone interact. energy: -1.039 local terms energy: -328.702155 where: bonds (distance) C4'-P energy: -67.497 bonds (distance) P-C4' energy: -69.217 flat angles C4'-P-C4' energy: -67.967 flat angles P-C4'-P energy: -47.316 tors. eta vs tors. theta energy: -76.705 Dist. restrs. and SS energy: 1.231 (S_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: 338 Temperature: 1.100000 Total energy: -964.621609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.621609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.863144 (E_RNA) where: Base-Base interactions energy: -665.233 where: short stacking energy: -291.565 Base-Backbone interact. energy: -0.389 local terms energy: -301.241401 where: bonds (distance) C4'-P energy: -60.881 bonds (distance) P-C4' energy: -54.235 flat angles C4'-P-C4' energy: -61.447 flat angles P-C4'-P energy: -43.104 tors. eta vs tors. theta energy: -81.574 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. 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: -935.528530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.528530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.595808 (E_RNA) where: Base-Base interactions energy: -620.116 where: short stacking energy: -293.353 Base-Backbone interact. energy: 2.468 local terms energy: -323.947311 where: bonds (distance) C4'-P energy: -63.969 bonds (distance) P-C4' energy: -54.789 flat angles C4'-P-C4' energy: -75.165 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -88.444 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -889.325030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.325030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.079356 (E_RNA) where: Base-Base interactions energy: -593.784 where: short stacking energy: -250.851 Base-Backbone interact. energy: 0.494 local terms energy: -297.789376 where: bonds (distance) C4'-P energy: -67.868 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -63.403 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -65.712 Dist. restrs. and SS energy: 1.754 (S_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: 338 Temperature: 1.250000 Total energy: -851.877471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.877471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.591666 (E_RNA) where: Base-Base interactions energy: -581.921 where: short stacking energy: -251.133 Base-Backbone interact. energy: 0.131 local terms energy: -270.801064 where: bonds (distance) C4'-P energy: -53.866 bonds (distance) P-C4' energy: -56.056 flat angles C4'-P-C4' energy: -66.688 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -58.552 Dist. restrs. and SS energy: 0.714 (S_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: 338 Temperature: 1.300000 Total energy: -792.651906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.651906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.752242 (E_RNA) where: Base-Base interactions energy: -526.391 where: short stacking energy: -216.870 Base-Backbone interact. energy: -0.932 local terms energy: -267.429027 where: bonds (distance) C4'-P energy: -72.291 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -57.650 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 2.100 (S_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: 338 Temperature: 1.350000 Total energy: -736.641846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.641846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.376191 (E_RNA) where: Base-Base interactions energy: -497.488 where: short stacking energy: -206.554 Base-Backbone interact. energy: -0.651 local terms energy: -243.237263 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -44.564 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 4.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1246.264922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.264922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.080386 (E_RNA) where: Base-Base interactions energy: -863.360 where: short stacking energy: -363.617 Base-Backbone interact. energy: -1.379 local terms energy: -385.341462 where: bonds (distance) C4'-P energy: -73.135 bonds (distance) P-C4' energy: -65.977 flat angles C4'-P-C4' energy: -76.831 flat angles P-C4'-P energy: -63.290 tors. eta vs tors. theta energy: -106.109 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1153.751624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.751624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.243064 (E_RNA) where: Base-Base interactions energy: -793.555 where: short stacking energy: -335.665 Base-Backbone interact. energy: 0.048 local terms energy: -361.735806 where: bonds (distance) C4'-P energy: -68.171 bonds (distance) P-C4' energy: -73.861 flat angles C4'-P-C4' energy: -74.646 flat angles P-C4'-P energy: -45.634 tors. eta vs tors. theta energy: -99.424 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1068.938916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.938916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.508364 (E_RNA) where: Base-Base interactions energy: -725.586 where: short stacking energy: -330.736 Base-Backbone interact. energy: 0.035 local terms energy: -348.957270 where: bonds (distance) C4'-P energy: -65.698 bonds (distance) P-C4' energy: -60.779 flat angles C4'-P-C4' energy: -76.593 flat angles P-C4'-P energy: -50.198 tors. eta vs tors. theta energy: -95.689 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1052.248487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.248487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.347807 (E_RNA) where: Base-Base interactions energy: -708.785 where: short stacking energy: -306.344 Base-Backbone interact. energy: -0.638 local terms energy: -343.924907 where: bonds (distance) C4'-P energy: -62.842 bonds (distance) P-C4' energy: -66.854 flat angles C4'-P-C4' energy: -73.866 flat angles P-C4'-P energy: -49.462 tors. eta vs tors. theta energy: -90.902 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -936.935431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.935431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.581675 (E_RNA) where: Base-Base interactions energy: -626.615 where: short stacking energy: -280.729 Base-Backbone interact. energy: -0.558 local terms energy: -311.409174 where: bonds (distance) C4'-P energy: -56.553 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -73.713 flat angles P-C4'-P energy: -52.908 tors. eta vs tors. theta energy: -73.778 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -936.996488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.996488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.358556 (E_RNA) where: Base-Base interactions energy: -630.732 where: short stacking energy: -259.571 Base-Backbone interact. energy: -2.156 local terms energy: -305.470566 where: bonds (distance) C4'-P energy: -61.941 bonds (distance) P-C4' energy: -51.914 flat angles C4'-P-C4' energy: -70.588 flat angles P-C4'-P energy: -52.951 tors. eta vs tors. theta energy: -68.076 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -851.490412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.490412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.298749 (E_RNA) where: Base-Base interactions energy: -565.320 where: short stacking energy: -253.365 Base-Backbone interact. energy: -1.893 local terms energy: -288.085635 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -62.281 flat angles C4'-P-C4' energy: -66.543 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -62.247 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -871.123708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.123708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.400608 (E_RNA) where: Base-Base interactions energy: -591.287 where: short stacking energy: -255.133 Base-Backbone interact. energy: -1.424 local terms energy: -280.689047 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -71.457 flat angles C4'-P-C4' energy: -59.395 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -73.353 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -779.813841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.813841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.981188 (E_RNA) where: Base-Base interactions energy: -532.887 where: short stacking energy: -219.482 Base-Backbone interact. energy: -0.152 local terms energy: -247.942395 where: bonds (distance) C4'-P energy: -53.821 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -62.151 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -57.592 Dist. restrs. and SS energy: 1.167 (S_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: 339 Temperature: 1.350000 Total energy: -673.028528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.028528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.380725 (E_RNA) where: Base-Base interactions energy: -432.141 where: short stacking energy: -174.975 Base-Backbone interact. energy: 0.154 local terms energy: -247.393754 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -61.626 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -47.919 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1236.826867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.826867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.407603 (E_RNA) where: Base-Base interactions energy: -860.712 where: short stacking energy: -351.860 Base-Backbone interact. energy: -1.650 local terms energy: -379.045289 where: bonds (distance) C4'-P energy: -75.745 bonds (distance) P-C4' energy: -68.315 flat angles C4'-P-C4' energy: -75.785 flat angles P-C4'-P energy: -54.397 tors. eta vs tors. theta energy: -104.802 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1175.464938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.464938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.979339 (E_RNA) where: Base-Base interactions energy: -810.674 where: short stacking energy: -348.611 Base-Backbone interact. energy: -1.867 local terms energy: -366.438406 where: bonds (distance) C4'-P energy: -61.067 bonds (distance) P-C4' energy: -71.147 flat angles C4'-P-C4' energy: -74.250 flat angles P-C4'-P energy: -55.566 tors. eta vs tors. theta energy: -104.409 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1096.218607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.218607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.074267 (E_RNA) where: Base-Base interactions energy: -750.712 where: short stacking energy: -322.298 Base-Backbone interact. energy: -1.758 local terms energy: -344.604611 where: bonds (distance) C4'-P energy: -68.778 bonds (distance) P-C4' energy: -64.150 flat angles C4'-P-C4' energy: -68.556 flat angles P-C4'-P energy: -52.975 tors. eta vs tors. theta energy: -90.147 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1029.460634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.460634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.774540 (E_RNA) where: Base-Base interactions energy: -703.126 where: short stacking energy: -304.134 Base-Backbone interact. energy: -1.654 local terms energy: -326.994441 where: bonds (distance) C4'-P energy: -63.450 bonds (distance) P-C4' energy: -54.524 flat angles C4'-P-C4' energy: -75.806 flat angles P-C4'-P energy: -47.494 tors. eta vs tors. theta energy: -85.721 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -926.565271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.565271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.119687 (E_RNA) where: Base-Base interactions energy: -616.166 where: short stacking energy: -279.527 Base-Backbone interact. energy: -1.615 local terms energy: -313.338432 where: bonds (distance) C4'-P energy: -64.812 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -71.249 flat angles P-C4'-P energy: -46.889 tors. eta vs tors. theta energy: -77.344 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -920.370707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.370707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.178832 (E_RNA) where: Base-Base interactions energy: -608.976 where: short stacking energy: -266.692 Base-Backbone interact. energy: -1.705 local terms energy: -311.498027 where: bonds (distance) C4'-P energy: -57.098 bonds (distance) P-C4' energy: -61.894 flat angles C4'-P-C4' energy: -74.918 flat angles P-C4'-P energy: -44.730 tors. eta vs tors. theta energy: -72.859 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -882.208019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.208019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.718751 (E_RNA) where: Base-Base interactions energy: -602.349 where: short stacking energy: -255.007 Base-Backbone interact. energy: -0.089 local terms energy: -280.280637 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -60.160 flat angles C4'-P-C4' energy: -70.075 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -64.225 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -843.963512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.963512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.901041 (E_RNA) where: Base-Base interactions energy: -589.412 where: short stacking energy: -248.186 Base-Backbone interact. energy: 3.925 local terms energy: -259.414302 where: bonds (distance) C4'-P energy: -54.880 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -65.047 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -65.730 Dist. restrs. and SS energy: 0.938 (S_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: 340 Temperature: 1.300000 Total energy: -824.573083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.573083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.703637 (E_RNA) where: Base-Base interactions energy: -533.124 where: short stacking energy: -241.250 Base-Backbone interact. energy: -0.244 local terms energy: -292.336250 where: bonds (distance) C4'-P energy: -56.567 bonds (distance) P-C4' energy: -62.794 flat angles C4'-P-C4' energy: -59.566 flat angles P-C4'-P energy: -41.342 tors. eta vs tors. theta energy: -72.067 Dist. restrs. and SS energy: 1.131 (S_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: 340 Temperature: 1.350000 Total energy: -645.209350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.209350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.409405 (E_RNA) where: Base-Base interactions energy: -428.007 where: short stacking energy: -183.559 Base-Backbone interact. energy: 2.498 local terms energy: -226.900489 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -54.919 flat angles C4'-P-C4' energy: -56.730 flat angles P-C4'-P energy: -41.448 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1241.391074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.391074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.633351 (E_RNA) where: Base-Base interactions energy: -880.598 where: short stacking energy: -353.972 Base-Backbone interact. energy: -1.723 local terms energy: -360.312827 where: bonds (distance) C4'-P energy: -59.678 bonds (distance) P-C4' energy: -66.816 flat angles C4'-P-C4' energy: -77.512 flat angles P-C4'-P energy: -50.866 tors. eta vs tors. theta energy: -105.442 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. 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: -1183.945264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.945264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.766698 (E_RNA) where: Base-Base interactions energy: -802.774 where: short stacking energy: -354.347 Base-Backbone interact. energy: 1.929 local terms energy: -385.921296 where: bonds (distance) C4'-P energy: -74.500 bonds (distance) P-C4' energy: -73.838 flat angles C4'-P-C4' energy: -73.193 flat angles P-C4'-P energy: -56.356 tors. eta vs tors. theta energy: -108.034 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1106.583464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.583464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.766800 (E_RNA) where: Base-Base interactions energy: -770.103 where: short stacking energy: -323.695 Base-Backbone interact. energy: 0.551 local terms energy: -338.214937 where: bonds (distance) C4'-P energy: -54.500 bonds (distance) P-C4' energy: -69.954 flat angles C4'-P-C4' energy: -68.658 flat angles P-C4'-P energy: -52.089 tors. eta vs tors. theta energy: -93.014 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1011.703382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.703382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.676699 (E_RNA) where: Base-Base interactions energy: -678.387 where: short stacking energy: -279.464 Base-Backbone interact. energy: -0.955 local terms energy: -334.334523 where: bonds (distance) C4'-P energy: -61.438 bonds (distance) P-C4' energy: -65.887 flat angles C4'-P-C4' energy: -62.602 flat angles P-C4'-P energy: -54.905 tors. eta vs tors. theta energy: -89.502 Dist. restrs. and SS energy: 1.973 (S_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: 341 Temperature: 1.100000 Total energy: -896.108940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.108940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.177218 (E_RNA) where: Base-Base interactions energy: -595.157 where: short stacking energy: -263.932 Base-Backbone interact. energy: -2.051 local terms energy: -305.969395 where: bonds (distance) C4'-P energy: -67.481 bonds (distance) P-C4' energy: -52.579 flat angles C4'-P-C4' energy: -78.108 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -67.521 Dist. restrs. and SS energy: 7.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -923.779714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.779714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.932663 (E_RNA) where: Base-Base interactions energy: -597.979 where: short stacking energy: -279.281 Base-Backbone interact. energy: -1.774 local terms energy: -326.180080 where: bonds (distance) C4'-P energy: -73.239 bonds (distance) P-C4' energy: -62.606 flat angles C4'-P-C4' energy: -63.756 flat angles P-C4'-P energy: -46.456 tors. eta vs tors. theta energy: -80.123 Dist. restrs. and SS energy: 2.153 (S_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: 341 Temperature: 1.200000 Total energy: -858.321111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.321111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.309698 (E_RNA) where: Base-Base interactions energy: -569.931 where: short stacking energy: -253.256 Base-Backbone interact. energy: -0.347 local terms energy: -290.031577 where: bonds (distance) C4'-P energy: -59.362 bonds (distance) P-C4' energy: -57.692 flat angles C4'-P-C4' energy: -62.339 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -67.508 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -847.262015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.262015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.081197 (E_RNA) where: Base-Base interactions energy: -555.330 where: short stacking energy: -227.281 Base-Backbone interact. energy: -1.455 local terms energy: -291.295227 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -67.087 flat angles C4'-P-C4' energy: -61.607 flat angles P-C4'-P energy: -44.065 tors. eta vs tors. theta energy: -67.011 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -805.245734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.245734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.452800 (E_RNA) where: Base-Base interactions energy: -538.557 where: short stacking energy: -233.859 Base-Backbone interact. energy: -1.191 local terms energy: -266.704689 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -62.620 flat angles C4'-P-C4' energy: -69.437 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -53.881 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -671.484357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.484357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.507161 (E_RNA) where: Base-Base interactions energy: -446.687 where: short stacking energy: -179.370 Base-Backbone interact. energy: 1.002 local terms energy: -229.822674 where: bonds (distance) C4'-P energy: -60.902 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -56.128 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1244.970888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.970888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.327540 (E_RNA) where: Base-Base interactions energy: -873.740 where: short stacking energy: -343.530 Base-Backbone interact. energy: -3.009 local terms energy: -369.577871 where: bonds (distance) C4'-P energy: -64.900 bonds (distance) P-C4' energy: -67.597 flat angles C4'-P-C4' energy: -79.005 flat angles P-C4'-P energy: -51.519 tors. eta vs tors. theta energy: -106.557 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1152.111106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.111106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.785620 (E_RNA) where: Base-Base interactions energy: -816.059 where: short stacking energy: -352.703 Base-Backbone interact. energy: 1.015 local terms energy: -341.741205 where: bonds (distance) C4'-P energy: -75.484 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -76.502 flat angles P-C4'-P energy: -52.883 tors. eta vs tors. theta energy: -90.676 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1116.616836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.616836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.451882 (E_RNA) where: Base-Base interactions energy: -766.871 where: short stacking energy: -306.141 Base-Backbone interact. energy: -1.318 local terms energy: -349.262698 where: bonds (distance) C4'-P energy: -72.927 bonds (distance) P-C4' energy: -61.429 flat angles C4'-P-C4' energy: -74.460 flat angles P-C4'-P energy: -49.357 tors. eta vs tors. theta energy: -91.090 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -982.871613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.871613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.639192 (E_RNA) where: Base-Base interactions energy: -663.840 where: short stacking energy: -282.859 Base-Backbone interact. energy: -0.477 local terms energy: -320.322289 where: bonds (distance) C4'-P energy: -65.747 bonds (distance) P-C4' energy: -61.160 flat angles C4'-P-C4' energy: -67.503 flat angles P-C4'-P energy: -49.643 tors. eta vs tors. theta energy: -76.269 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -943.647205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.647205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.000806 (E_RNA) where: Base-Base interactions energy: -630.644 where: short stacking energy: -278.812 Base-Backbone interact. energy: -1.452 local terms energy: -315.904472 where: bonds (distance) C4'-P energy: -53.891 bonds (distance) P-C4' energy: -61.409 flat angles C4'-P-C4' energy: -70.753 flat angles P-C4'-P energy: -50.329 tors. eta vs tors. theta energy: -79.522 Dist. restrs. and SS energy: 4.354 (S_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: 342 Temperature: 1.150000 Total energy: -890.751589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.751589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.642707 (E_RNA) where: Base-Base interactions energy: -581.852 where: short stacking energy: -242.347 Base-Backbone interact. energy: 0.540 local terms energy: -311.330945 where: bonds (distance) C4'-P energy: -64.118 bonds (distance) P-C4' energy: -74.032 flat angles C4'-P-C4' energy: -66.903 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -72.214 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -857.929063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.929063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.735730 (E_RNA) where: Base-Base interactions energy: -560.422 where: short stacking energy: -244.247 Base-Backbone interact. energy: -0.927 local terms energy: -297.386803 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -70.524 flat angles C4'-P-C4' energy: -75.543 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -65.525 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -823.161861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.161861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.351980 (E_RNA) where: Base-Base interactions energy: -564.181 where: short stacking energy: -236.269 Base-Backbone interact. energy: -0.615 local terms energy: -262.556023 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -67.173 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -56.907 Dist. restrs. and SS energy: 4.190 (S_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: 342 Temperature: 1.300000 Total energy: -813.993658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.993658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.812051 (E_RNA) where: Base-Base interactions energy: -540.166 where: short stacking energy: -213.274 Base-Backbone interact. energy: -1.550 local terms energy: -275.096058 where: bonds (distance) C4'-P energy: -54.528 bonds (distance) P-C4' energy: -62.486 flat angles C4'-P-C4' energy: -59.878 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -59.782 Dist. restrs. and SS energy: 2.818 (S_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: 342 Temperature: 1.350000 Total energy: -716.026799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.026799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.359755 (E_RNA) where: Base-Base interactions energy: -475.927 where: short stacking energy: -196.787 Base-Backbone interact. energy: -1.895 local terms energy: -239.537737 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -64.800 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1253.471494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.471494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.583278 (E_RNA) where: Base-Base interactions energy: -883.827 where: short stacking energy: -351.697 Base-Backbone interact. energy: 0.701 local terms energy: -371.457939 where: bonds (distance) C4'-P energy: -61.227 bonds (distance) P-C4' energy: -69.451 flat angles C4'-P-C4' energy: -81.784 flat angles P-C4'-P energy: -52.392 tors. eta vs tors. theta energy: -106.604 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1150.849228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.849228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.313371 (E_RNA) where: Base-Base interactions energy: -791.566 where: short stacking energy: -332.351 Base-Backbone interact. energy: 0.946 local terms energy: -364.693123 where: bonds (distance) C4'-P energy: -65.426 bonds (distance) P-C4' energy: -68.228 flat angles C4'-P-C4' energy: -80.507 flat angles P-C4'-P energy: -54.508 tors. eta vs tors. theta energy: -96.024 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1090.880207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.880207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.538534 (E_RNA) where: Base-Base interactions energy: -729.009 where: short stacking energy: -305.054 Base-Backbone interact. energy: -1.431 local terms energy: -362.098427 where: bonds (distance) C4'-P energy: -61.222 bonds (distance) P-C4' energy: -75.643 flat angles C4'-P-C4' energy: -73.182 flat angles P-C4'-P energy: -57.416 tors. eta vs tors. theta energy: -94.636 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -992.486832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.486832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.413022 (E_RNA) where: Base-Base interactions energy: -658.847 where: short stacking energy: -278.004 Base-Backbone interact. energy: -1.776 local terms energy: -333.789656 where: bonds (distance) C4'-P energy: -63.537 bonds (distance) P-C4' energy: -71.320 flat angles C4'-P-C4' energy: -64.601 flat angles P-C4'-P energy: -43.762 tors. eta vs tors. theta energy: -90.569 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -984.043042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.043042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.016990 (E_RNA) where: Base-Base interactions energy: -676.110 where: short stacking energy: -292.307 Base-Backbone interact. energy: 0.495 local terms energy: -314.401766 where: bonds (distance) C4'-P energy: -59.442 bonds (distance) P-C4' energy: -65.386 flat angles C4'-P-C4' energy: -67.118 flat angles P-C4'-P energy: -41.728 tors. eta vs tors. theta energy: -80.729 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -896.758163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.758163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.866480 (E_RNA) where: Base-Base interactions energy: -571.856 where: short stacking energy: -280.771 Base-Backbone interact. energy: -1.045 local terms energy: -324.965713 where: bonds (distance) C4'-P energy: -62.843 bonds (distance) P-C4' energy: -61.086 flat angles C4'-P-C4' energy: -82.185 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -81.957 Dist. restrs. and SS energy: 1.108 (S_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: 343 Temperature: 1.200000 Total energy: -838.856805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.856805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.622674 (E_RNA) where: Base-Base interactions energy: -561.691 where: short stacking energy: -232.440 Base-Backbone interact. energy: -2.970 local terms energy: -274.961678 where: bonds (distance) C4'-P energy: -59.532 bonds (distance) P-C4' energy: -64.668 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -62.003 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -853.512915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.512915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.360611 (E_RNA) where: Base-Base interactions energy: -565.613 where: short stacking energy: -237.642 Base-Backbone interact. energy: -0.612 local terms energy: -288.136238 where: bonds (distance) C4'-P energy: -56.071 bonds (distance) P-C4' energy: -62.696 flat angles C4'-P-C4' energy: -64.771 flat angles P-C4'-P energy: -44.154 tors. eta vs tors. theta energy: -60.445 Dist. restrs. and SS energy: 0.848 (S_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: 343 Temperature: 1.300000 Total energy: -831.307513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.307513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.531885 (E_RNA) where: Base-Base interactions energy: -588.185 where: short stacking energy: -237.621 Base-Backbone interact. energy: 1.163 local terms energy: -246.510133 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -60.539 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -55.452 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -705.781510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.781510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.145103 (E_RNA) where: Base-Base interactions energy: -459.927 where: short stacking energy: -196.648 Base-Backbone interact. energy: -1.338 local terms energy: -250.880144 where: bonds (distance) C4'-P energy: -57.571 bonds (distance) P-C4' energy: -57.497 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 6.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1251.310866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.310866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.903741 (E_RNA) where: Base-Base interactions energy: -885.052 where: short stacking energy: -351.903 Base-Backbone interact. energy: -2.204 local terms energy: -366.647723 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -71.884 flat angles C4'-P-C4' energy: -73.513 flat angles P-C4'-P energy: -61.240 tors. eta vs tors. theta energy: -105.138 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1133.156217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.156217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.668005 (E_RNA) where: Base-Base interactions energy: -791.307 where: short stacking energy: -317.660 Base-Backbone interact. energy: -0.232 local terms energy: -346.129503 where: bonds (distance) C4'-P energy: -63.013 bonds (distance) P-C4' energy: -63.360 flat angles C4'-P-C4' energy: -75.132 flat angles P-C4'-P energy: -51.505 tors. eta vs tors. theta energy: -93.119 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1092.706647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.706647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.971422 (E_RNA) where: Base-Base interactions energy: -736.542 where: short stacking energy: -315.538 Base-Backbone interact. energy: -0.876 local terms energy: -356.554140 where: bonds (distance) C4'-P energy: -69.476 bonds (distance) P-C4' energy: -60.728 flat angles C4'-P-C4' energy: -73.239 flat angles P-C4'-P energy: -53.760 tors. eta vs tors. theta energy: -99.352 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1016.291631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.291631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.045928 (E_RNA) where: Base-Base interactions energy: -685.373 where: short stacking energy: -295.263 Base-Backbone interact. energy: -0.040 local terms energy: -332.633198 where: bonds (distance) C4'-P energy: -57.835 bonds (distance) P-C4' energy: -71.717 flat angles C4'-P-C4' energy: -72.658 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -87.596 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -967.367220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.367220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.820453 (E_RNA) where: Base-Base interactions energy: -670.111 where: short stacking energy: -293.967 Base-Backbone interact. energy: -0.754 local terms energy: -302.956065 where: bonds (distance) C4'-P energy: -55.176 bonds (distance) P-C4' energy: -62.522 flat angles C4'-P-C4' energy: -62.452 flat angles P-C4'-P energy: -50.588 tors. eta vs tors. theta energy: -72.218 Dist. restrs. and SS energy: 6.453 (S_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: 344 Temperature: 1.150000 Total energy: -901.373308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.373308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.436702 (E_RNA) where: Base-Base interactions energy: -597.719 where: short stacking energy: -259.952 Base-Backbone interact. energy: -1.481 local terms energy: -303.237222 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -62.886 flat angles C4'-P-C4' energy: -72.936 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -71.809 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -852.217240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.217240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.814148 (E_RNA) where: Base-Base interactions energy: -563.808 where: short stacking energy: -256.574 Base-Backbone interact. energy: -1.017 local terms energy: -287.989588 where: bonds (distance) C4'-P energy: -53.734 bonds (distance) P-C4' energy: -64.994 flat angles C4'-P-C4' energy: -66.133 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -69.505 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -831.770186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.770186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.198780 (E_RNA) where: Base-Base interactions energy: -577.711 where: short stacking energy: -248.507 Base-Backbone interact. energy: 3.728 local terms energy: -259.215857 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -53.085 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -61.210 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -784.992779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.992779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.255763 (E_RNA) where: Base-Base interactions energy: -517.197 where: short stacking energy: -229.665 Base-Backbone interact. energy: -0.818 local terms energy: -270.241300 where: bonds (distance) C4'-P energy: -55.178 bonds (distance) P-C4' energy: -55.232 flat angles C4'-P-C4' energy: -57.830 flat angles P-C4'-P energy: -48.119 tors. eta vs tors. theta energy: -53.882 Dist. restrs. and SS energy: 3.263 (S_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: 344 Temperature: 1.350000 Total energy: -741.004040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.004040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.492728 (E_RNA) where: Base-Base interactions energy: -504.783 where: short stacking energy: -198.967 Base-Backbone interact. energy: 4.699 local terms energy: -241.408273 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -68.466 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1264.521081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.521081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.283156 (E_RNA) where: Base-Base interactions energy: -899.050 where: short stacking energy: -359.171 Base-Backbone interact. energy: -2.825 local terms energy: -363.408454 where: bonds (distance) C4'-P energy: -63.347 bonds (distance) P-C4' energy: -66.265 flat angles C4'-P-C4' energy: -76.060 flat angles P-C4'-P energy: -53.611 tors. eta vs tors. theta energy: -104.126 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1142.393587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.393587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.832820 (E_RNA) where: Base-Base interactions energy: -771.010 where: short stacking energy: -328.702 Base-Backbone interact. energy: -1.104 local terms energy: -373.718136 where: bonds (distance) C4'-P energy: -71.534 bonds (distance) P-C4' energy: -71.013 flat angles C4'-P-C4' energy: -80.333 flat angles P-C4'-P energy: -51.266 tors. eta vs tors. theta energy: -99.572 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1103.510553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.510553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.010351 (E_RNA) where: Base-Base interactions energy: -773.014 where: short stacking energy: -335.822 Base-Backbone interact. energy: -0.978 local terms energy: -331.018892 where: bonds (distance) C4'-P energy: -73.720 bonds (distance) P-C4' energy: -53.423 flat angles C4'-P-C4' energy: -74.849 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -90.306 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1034.244392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.244392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.168258 (E_RNA) where: Base-Base interactions energy: -704.691 where: short stacking energy: -310.965 Base-Backbone interact. energy: -0.624 local terms energy: -333.853649 where: bonds (distance) C4'-P energy: -54.424 bonds (distance) P-C4' energy: -60.803 flat angles C4'-P-C4' energy: -77.939 flat angles P-C4'-P energy: -43.978 tors. eta vs tors. theta energy: -96.711 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -987.410034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.410034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.456404 (E_RNA) where: Base-Base interactions energy: -685.439 where: short stacking energy: -282.884 Base-Backbone interact. energy: -0.465 local terms energy: -305.551734 where: bonds (distance) C4'-P energy: -62.316 bonds (distance) P-C4' energy: -55.924 flat angles C4'-P-C4' energy: -61.869 flat angles P-C4'-P energy: -44.451 tors. eta vs tors. theta energy: -80.992 Dist. restrs. and SS energy: 4.046 (S_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: 345 Temperature: 1.150000 Total energy: -902.807374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.807374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.711553 (E_RNA) where: Base-Base interactions energy: -586.510 where: short stacking energy: -275.792 Base-Backbone interact. energy: -0.245 local terms energy: -316.957125 where: bonds (distance) C4'-P energy: -64.329 bonds (distance) P-C4' energy: -58.220 flat angles C4'-P-C4' energy: -65.779 flat angles P-C4'-P energy: -47.037 tors. eta vs tors. theta energy: -81.593 Dist. restrs. and SS energy: 0.904 (S_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: 345 Temperature: 1.200000 Total energy: -920.922174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.922174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.325090 (E_RNA) where: Base-Base interactions energy: -634.595 where: short stacking energy: -276.421 Base-Backbone interact. energy: 0.571 local terms energy: -288.301661 where: bonds (distance) C4'-P energy: -59.320 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -65.422 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -71.539 Dist. restrs. and SS energy: 1.403 (S_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: 345 Temperature: 1.250000 Total energy: -838.555278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.555278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.290080 (E_RNA) where: Base-Base interactions energy: -594.270 where: short stacking energy: -255.087 Base-Backbone interact. energy: -0.814 local terms energy: -244.206618 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -55.136 flat angles P-C4'-P energy: -43.639 tors. eta vs tors. theta energy: -60.549 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -772.625734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.625734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.384067 (E_RNA) where: Base-Base interactions energy: -506.052 where: short stacking energy: -221.557 Base-Backbone interact. energy: -1.478 local terms energy: -269.853327 where: bonds (distance) C4'-P energy: -62.737 bonds (distance) P-C4' energy: -65.255 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -54.237 Dist. restrs. and SS energy: 4.758 (S_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: 345 Temperature: 1.350000 Total energy: -739.436746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.436746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.398580 (E_RNA) where: Base-Base interactions energy: -489.693 where: short stacking energy: -209.568 Base-Backbone interact. energy: -0.988 local terms energy: -251.717670 where: bonds (distance) C4'-P energy: -54.184 bonds (distance) P-C4' energy: -56.883 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -43.825 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1240.927571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.927571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.618377 (E_RNA) where: Base-Base interactions energy: -868.208 where: short stacking energy: -371.871 Base-Backbone interact. energy: -1.592 local terms energy: -375.818713 where: bonds (distance) C4'-P energy: -62.769 bonds (distance) P-C4' energy: -73.793 flat angles C4'-P-C4' energy: -86.910 flat angles P-C4'-P energy: -47.088 tors. eta vs tors. theta energy: -105.259 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1151.103737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.103737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.162080 (E_RNA) where: Base-Base interactions energy: -811.759 where: short stacking energy: -342.064 Base-Backbone interact. energy: -1.159 local terms energy: -343.243935 where: bonds (distance) C4'-P energy: -61.780 bonds (distance) P-C4' energy: -69.623 flat angles C4'-P-C4' energy: -74.078 flat angles P-C4'-P energy: -47.159 tors. eta vs tors. theta energy: -90.605 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1091.213499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.213499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.747110 (E_RNA) where: Base-Base interactions energy: -737.735 where: short stacking energy: -310.584 Base-Backbone interact. energy: -1.352 local terms energy: -353.660244 where: bonds (distance) C4'-P energy: -63.517 bonds (distance) P-C4' energy: -68.413 flat angles C4'-P-C4' energy: -81.218 flat angles P-C4'-P energy: -55.864 tors. eta vs tors. theta energy: -84.648 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1030.737367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.737367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.588781 (E_RNA) where: Base-Base interactions energy: -711.781 where: short stacking energy: -299.049 Base-Backbone interact. energy: -1.045 local terms energy: -319.762842 where: bonds (distance) C4'-P energy: -55.060 bonds (distance) P-C4' energy: -59.810 flat angles C4'-P-C4' energy: -74.574 flat angles P-C4'-P energy: -52.761 tors. eta vs tors. theta energy: -77.557 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1004.864099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.864099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.602995 (E_RNA) where: Base-Base interactions energy: -685.212 where: short stacking energy: -285.522 Base-Backbone interact. energy: -1.368 local terms energy: -320.023090 where: bonds (distance) C4'-P energy: -66.895 bonds (distance) P-C4' energy: -66.192 flat angles C4'-P-C4' energy: -61.706 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -83.333 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -923.566235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.566235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.603044 (E_RNA) where: Base-Base interactions energy: -606.601 where: short stacking energy: -248.928 Base-Backbone interact. energy: 0.026 local terms energy: -318.028032 where: bonds (distance) C4'-P energy: -58.237 bonds (distance) P-C4' energy: -69.090 flat angles C4'-P-C4' energy: -75.841 flat angles P-C4'-P energy: -37.925 tors. eta vs tors. theta energy: -76.935 Dist. restrs. and SS energy: 1.037 (S_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: 346 Temperature: 1.200000 Total energy: -909.431939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.431939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.484637 (E_RNA) where: Base-Base interactions energy: -608.986 where: short stacking energy: -257.765 Base-Backbone interact. energy: -0.742 local terms energy: -300.756363 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -63.287 flat angles C4'-P-C4' energy: -69.621 flat angles P-C4'-P energy: -50.552 tors. eta vs tors. theta energy: -67.055 Dist. restrs. and SS energy: 1.053 (S_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: 346 Temperature: 1.250000 Total energy: -859.112315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.112315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.797445 (E_RNA) where: Base-Base interactions energy: -557.177 where: short stacking energy: -256.949 Base-Backbone interact. energy: 1.665 local terms energy: -305.285629 where: bonds (distance) C4'-P energy: -53.402 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -82.358 flat angles P-C4'-P energy: -45.614 tors. eta vs tors. theta energy: -70.113 Dist. restrs. and SS energy: 1.685 (S_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: 346 Temperature: 1.300000 Total energy: -783.532764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.532764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.641148 (E_RNA) where: Base-Base interactions energy: -519.677 where: short stacking energy: -225.917 Base-Backbone interact. energy: -0.425 local terms energy: -268.538674 where: bonds (distance) C4'-P energy: -59.888 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -62.825 flat angles P-C4'-P energy: -54.425 tors. eta vs tors. theta energy: -54.195 Dist. restrs. and SS energy: 5.108 (S_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: 346 Temperature: 1.350000 Total energy: -742.807764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.807764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.849819 (E_RNA) where: Base-Base interactions energy: -491.413 where: short stacking energy: -193.086 Base-Backbone interact. energy: 0.155 local terms energy: -257.591183 where: bonds (distance) C4'-P energy: -66.695 bonds (distance) P-C4' energy: -62.113 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -39.465 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1248.383302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.383302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.070486 (E_RNA) where: Base-Base interactions energy: -888.625 where: short stacking energy: -339.691 Base-Backbone interact. energy: -1.384 local terms energy: -359.061138 where: bonds (distance) C4'-P energy: -61.463 bonds (distance) P-C4' energy: -67.153 flat angles C4'-P-C4' energy: -74.661 flat angles P-C4'-P energy: -50.300 tors. eta vs tors. theta energy: -105.484 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1170.426535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.426535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.119567 (E_RNA) where: Base-Base interactions energy: -800.240 where: short stacking energy: -329.273 Base-Backbone interact. energy: -2.246 local terms energy: -368.633115 where: bonds (distance) C4'-P energy: -59.451 bonds (distance) P-C4' energy: -69.101 flat angles C4'-P-C4' energy: -79.439 flat angles P-C4'-P energy: -63.399 tors. eta vs tors. theta energy: -97.242 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1100.808220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.808220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.316375 (E_RNA) where: Base-Base interactions energy: -764.749 where: short stacking energy: -313.596 Base-Backbone interact. energy: -2.851 local terms energy: -334.715971 where: bonds (distance) C4'-P energy: -56.098 bonds (distance) P-C4' energy: -60.322 flat angles C4'-P-C4' energy: -73.161 flat angles P-C4'-P energy: -53.268 tors. eta vs tors. theta energy: -91.867 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1026.219276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.219276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.108742 (E_RNA) where: Base-Base interactions energy: -704.984 where: short stacking energy: -288.518 Base-Backbone interact. energy: 1.685 local terms energy: -327.809389 where: bonds (distance) C4'-P energy: -55.747 bonds (distance) P-C4' energy: -64.961 flat angles C4'-P-C4' energy: -74.230 flat angles P-C4'-P energy: -47.307 tors. eta vs tors. theta energy: -85.563 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -987.233538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.233538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.487387 (E_RNA) where: Base-Base interactions energy: -663.061 where: short stacking energy: -300.991 Base-Backbone interact. energy: 0.123 local terms energy: -325.549645 where: bonds (distance) C4'-P energy: -65.100 bonds (distance) P-C4' energy: -57.178 flat angles C4'-P-C4' energy: -75.931 flat angles P-C4'-P energy: -48.373 tors. eta vs tors. theta energy: -78.967 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -938.917682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.917682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.678102 (E_RNA) where: Base-Base interactions energy: -658.887 where: short stacking energy: -283.542 Base-Backbone interact. energy: 0.980 local terms energy: -284.770987 where: bonds (distance) C4'-P energy: -65.357 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -70.079 Dist. restrs. and SS energy: 3.760 (S_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: 347 Temperature: 1.200000 Total energy: -874.333952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.333952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.829907 (E_RNA) where: Base-Base interactions energy: -600.453 where: short stacking energy: -258.713 Base-Backbone interact. energy: -0.270 local terms energy: -275.107660 where: bonds (distance) C4'-P energy: -50.109 bonds (distance) P-C4' energy: -57.524 flat angles C4'-P-C4' energy: -70.358 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -66.492 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -848.072284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.072284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.567451 (E_RNA) where: Base-Base interactions energy: -549.868 where: short stacking energy: -226.043 Base-Backbone interact. energy: -0.933 local terms energy: -298.766161 where: bonds (distance) C4'-P energy: -58.897 bonds (distance) P-C4' energy: -60.377 flat angles C4'-P-C4' energy: -72.228 flat angles P-C4'-P energy: -45.819 tors. eta vs tors. theta energy: -61.445 Dist. restrs. and SS energy: 1.495 (S_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: 347 Temperature: 1.300000 Total energy: -806.045688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.045688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.108884 (E_RNA) where: Base-Base interactions energy: -544.002 where: short stacking energy: -208.010 Base-Backbone interact. energy: -1.065 local terms energy: -264.041671 where: bonds (distance) C4'-P energy: -58.991 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -65.624 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 3.063 (S_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: 347 Temperature: 1.350000 Total energy: -756.649961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.649961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.645728 (E_RNA) where: Base-Base interactions energy: -517.542 where: short stacking energy: -216.622 Base-Backbone interact. energy: -2.902 local terms energy: -238.201271 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1239.319151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.319151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.224137 (E_RNA) where: Base-Base interactions energy: -869.656 where: short stacking energy: -359.663 Base-Backbone interact. energy: -1.550 local terms energy: -369.017826 where: bonds (distance) C4'-P energy: -69.517 bonds (distance) P-C4' energy: -69.803 flat angles C4'-P-C4' energy: -73.436 flat angles P-C4'-P energy: -49.537 tors. eta vs tors. theta energy: -106.724 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1167.048988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.048988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.262830 (E_RNA) where: Base-Base interactions energy: -798.096 where: short stacking energy: -337.015 Base-Backbone interact. energy: -1.036 local terms energy: -371.131472 where: bonds (distance) C4'-P energy: -74.060 bonds (distance) P-C4' energy: -76.121 flat angles C4'-P-C4' energy: -68.522 flat angles P-C4'-P energy: -53.224 tors. eta vs tors. theta energy: -99.205 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1090.963679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.963679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.505042 (E_RNA) where: Base-Base interactions energy: -752.388 where: short stacking energy: -300.785 Base-Backbone interact. energy: 1.486 local terms energy: -341.603158 where: bonds (distance) C4'-P energy: -59.150 bonds (distance) P-C4' energy: -76.320 flat angles C4'-P-C4' energy: -70.199 flat angles P-C4'-P energy: -59.045 tors. eta vs tors. theta energy: -76.889 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1007.657167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.657167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.620299 (E_RNA) where: Base-Base interactions energy: -670.785 where: short stacking energy: -304.705 Base-Backbone interact. energy: 0.854 local terms energy: -343.688565 where: bonds (distance) C4'-P energy: -62.528 bonds (distance) P-C4' energy: -67.823 flat angles C4'-P-C4' energy: -74.643 flat angles P-C4'-P energy: -40.892 tors. eta vs tors. theta energy: -97.802 Dist. restrs. and SS energy: 5.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -962.617124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.617124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.304031 (E_RNA) where: Base-Base interactions energy: -653.517 where: short stacking energy: -299.321 Base-Backbone interact. energy: 1.280 local terms energy: -313.066232 where: bonds (distance) C4'-P energy: -61.832 bonds (distance) P-C4' energy: -67.359 flat angles C4'-P-C4' energy: -68.545 flat angles P-C4'-P energy: -40.769 tors. eta vs tors. theta energy: -74.561 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -915.734098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.734098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.686963 (E_RNA) where: Base-Base interactions energy: -636.122 where: short stacking energy: -272.580 Base-Backbone interact. energy: -2.437 local terms energy: -278.128900 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -59.638 flat angles C4'-P-C4' energy: -64.993 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -67.574 Dist. restrs. and SS energy: 0.953 (S_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: 348 Temperature: 1.200000 Total energy: -859.603073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.603073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.490309 (E_RNA) where: Base-Base interactions energy: -569.733 where: short stacking energy: -257.712 Base-Backbone interact. energy: -0.385 local terms energy: -291.372360 where: bonds (distance) C4'-P energy: -58.516 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -66.682 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -73.452 Dist. restrs. and SS energy: 1.887 (S_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: 348 Temperature: 1.250000 Total energy: -845.103068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.103068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.248102 (E_RNA) where: Base-Base interactions energy: -551.911 where: short stacking energy: -242.186 Base-Backbone interact. energy: -2.490 local terms energy: -291.847485 where: bonds (distance) C4'-P energy: -55.033 bonds (distance) P-C4' energy: -57.291 flat angles C4'-P-C4' energy: -67.653 flat angles P-C4'-P energy: -42.962 tors. eta vs tors. theta energy: -68.909 Dist. restrs. and SS energy: 1.145 (S_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: 348 Temperature: 1.300000 Total energy: -798.157695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.157695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.666556 (E_RNA) where: Base-Base interactions energy: -531.822 where: short stacking energy: -220.859 Base-Backbone interact. energy: 0.540 local terms energy: -270.384767 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -60.075 flat angles C4'-P-C4' energy: -61.382 flat angles P-C4'-P energy: -44.467 tors. eta vs tors. theta energy: -58.452 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -732.704279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.704279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.482324 (E_RNA) where: Base-Base interactions energy: -495.682 where: short stacking energy: -191.646 Base-Backbone interact. energy: -1.317 local terms energy: -237.482462 where: bonds (distance) C4'-P energy: -55.036 bonds (distance) P-C4' energy: -62.794 flat angles C4'-P-C4' energy: -57.729 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1231.182306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.182306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.342521 (E_RNA) where: Base-Base interactions energy: -866.694 where: short stacking energy: -344.208 Base-Backbone interact. energy: -2.355 local terms energy: -363.293246 where: bonds (distance) C4'-P energy: -65.242 bonds (distance) P-C4' energy: -64.773 flat angles C4'-P-C4' energy: -82.263 flat angles P-C4'-P energy: -48.016 tors. eta vs tors. theta energy: -103.000 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1177.212616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.212616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.055948 (E_RNA) where: Base-Base interactions energy: -815.668 where: short stacking energy: -346.446 Base-Backbone interact. energy: -1.174 local terms energy: -361.213870 where: bonds (distance) C4'-P energy: -55.473 bonds (distance) P-C4' energy: -79.284 flat angles C4'-P-C4' energy: -73.033 flat angles P-C4'-P energy: -53.634 tors. eta vs tors. theta energy: -99.790 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1116.800579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.800579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.695127 (E_RNA) where: Base-Base interactions energy: -764.245 where: short stacking energy: -319.143 Base-Backbone interact. energy: -1.609 local terms energy: -358.841053 where: bonds (distance) C4'-P energy: -73.920 bonds (distance) P-C4' energy: -63.286 flat angles C4'-P-C4' energy: -77.511 flat angles P-C4'-P energy: -52.189 tors. eta vs tors. theta energy: -91.936 Dist. restrs. and SS energy: 7.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1021.456666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.456666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.503782 (E_RNA) where: Base-Base interactions energy: -685.739 where: short stacking energy: -309.386 Base-Backbone interact. energy: -0.695 local terms energy: -338.069992 where: bonds (distance) C4'-P energy: -69.416 bonds (distance) P-C4' energy: -58.782 flat angles C4'-P-C4' energy: -75.993 flat angles P-C4'-P energy: -48.467 tors. eta vs tors. theta energy: -85.412 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -956.173245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.173245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.532596 (E_RNA) where: Base-Base interactions energy: -639.220 where: short stacking energy: -272.628 Base-Backbone interact. energy: -1.303 local terms energy: -318.010122 where: bonds (distance) C4'-P energy: -59.625 bonds (distance) P-C4' energy: -60.270 flat angles C4'-P-C4' energy: -71.760 flat angles P-C4'-P energy: -48.670 tors. eta vs tors. theta energy: -77.684 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -911.352281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.352281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.140867 (E_RNA) where: Base-Base interactions energy: -628.560 where: short stacking energy: -287.149 Base-Backbone interact. energy: -0.772 local terms energy: -283.808263 where: bonds (distance) C4'-P energy: -54.974 bonds (distance) P-C4' energy: -56.721 flat angles C4'-P-C4' energy: -68.007 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -71.328 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -865.752418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.752418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.685882 (E_RNA) where: Base-Base interactions energy: -583.052 where: short stacking energy: -256.798 Base-Backbone interact. energy: -0.881 local terms energy: -283.752210 where: bonds (distance) C4'-P energy: -66.511 bonds (distance) P-C4' energy: -54.586 flat angles C4'-P-C4' energy: -65.880 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -57.707 Dist. restrs. and SS energy: 1.933 (S_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: 349 Temperature: 1.250000 Total energy: -887.593817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.593817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.617778 (E_RNA) where: Base-Base interactions energy: -590.348 where: short stacking energy: -258.880 Base-Backbone interact. energy: 0.291 local terms energy: -299.561107 where: bonds (distance) C4'-P energy: -49.750 bonds (distance) P-C4' energy: -51.127 flat angles C4'-P-C4' energy: -72.082 flat angles P-C4'-P energy: -51.338 tors. eta vs tors. theta energy: -75.264 Dist. restrs. and SS energy: 2.024 (S_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: 349 Temperature: 1.300000 Total energy: -777.886685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.886685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.663556 (E_RNA) where: Base-Base interactions energy: -535.897 where: short stacking energy: -215.908 Base-Backbone interact. energy: -1.917 local terms energy: -241.849986 where: bonds (distance) C4'-P energy: -49.861 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 1.777 (S_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: 349 Temperature: 1.350000 Total energy: -731.682297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.682297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.958648 (E_RNA) where: Base-Base interactions energy: -497.881 where: short stacking energy: -193.673 Base-Backbone interact. energy: 0.751 local terms energy: -236.829352 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -69.277 flat angles C4'-P-C4' energy: -53.273 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1244.700376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.700376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.580081 (E_RNA) where: Base-Base interactions energy: -883.726 where: short stacking energy: -360.485 Base-Backbone interact. energy: -1.624 local terms energy: -361.229887 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -67.723 flat angles C4'-P-C4' energy: -77.846 flat angles P-C4'-P energy: -60.300 tors. eta vs tors. theta energy: -106.569 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1173.481188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.481188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.536032 (E_RNA) where: Base-Base interactions energy: -815.710 where: short stacking energy: -337.487 Base-Backbone interact. energy: -1.794 local terms energy: -357.032561 where: bonds (distance) C4'-P energy: -65.188 bonds (distance) P-C4' energy: -70.773 flat angles C4'-P-C4' energy: -74.238 flat angles P-C4'-P energy: -51.020 tors. eta vs tors. theta energy: -95.814 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1075.428890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.428890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.302477 (E_RNA) where: Base-Base interactions energy: -739.829 where: short stacking energy: -322.485 Base-Backbone interact. energy: 0.089 local terms energy: -340.561641 where: bonds (distance) C4'-P energy: -61.152 bonds (distance) P-C4' energy: -70.969 flat angles C4'-P-C4' energy: -69.961 flat angles P-C4'-P energy: -49.265 tors. eta vs tors. theta energy: -89.215 Dist. restrs. and SS energy: 4.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -998.983132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.983132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.632283 (E_RNA) where: Base-Base interactions energy: -677.874 where: short stacking energy: -300.144 Base-Backbone interact. energy: -0.327 local terms energy: -322.430831 where: bonds (distance) C4'-P energy: -56.889 bonds (distance) P-C4' energy: -63.260 flat angles C4'-P-C4' energy: -67.180 flat angles P-C4'-P energy: -51.371 tors. eta vs tors. theta energy: -83.732 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -982.589296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.589296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.296121 (E_RNA) where: Base-Base interactions energy: -656.291 where: short stacking energy: -289.484 Base-Backbone interact. energy: -1.533 local terms energy: -327.471823 where: bonds (distance) C4'-P energy: -57.002 bonds (distance) P-C4' energy: -66.797 flat angles C4'-P-C4' energy: -79.365 flat angles P-C4'-P energy: -49.007 tors. eta vs tors. theta energy: -75.302 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -931.257495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.257495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.604423 (E_RNA) where: Base-Base interactions energy: -614.624 where: short stacking energy: -278.028 Base-Backbone interact. energy: 1.203 local terms energy: -321.183324 where: bonds (distance) C4'-P energy: -60.182 bonds (distance) P-C4' energy: -62.223 flat angles C4'-P-C4' energy: -73.404 flat angles P-C4'-P energy: -44.934 tors. eta vs tors. theta energy: -80.441 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -869.043227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.043227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.336813 (E_RNA) where: Base-Base interactions energy: -594.550 where: short stacking energy: -252.007 Base-Backbone interact. energy: 2.376 local terms energy: -278.162328 where: bonds (distance) C4'-P energy: -59.019 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -57.961 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -68.522 Dist. restrs. and SS energy: 1.294 (S_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: 350 Temperature: 1.250000 Total energy: -804.998818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.998818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.841151 (E_RNA) where: Base-Base interactions energy: -540.827 where: short stacking energy: -235.206 Base-Backbone interact. energy: -1.820 local terms energy: -263.193859 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -54.689 flat angles C4'-P-C4' energy: -65.880 flat angles P-C4'-P energy: -39.693 tors. eta vs tors. theta energy: -58.224 Dist. restrs. and SS energy: 0.842 (S_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: 350 Temperature: 1.300000 Total energy: -767.473558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.473558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.631578 (E_RNA) where: Base-Base interactions energy: -500.342 where: short stacking energy: -197.559 Base-Backbone interact. energy: -0.124 local terms energy: -269.165525 where: bonds (distance) C4'-P energy: -53.993 bonds (distance) P-C4' energy: -65.645 flat angles C4'-P-C4' energy: -60.552 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -701.388642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.388642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.246164 (E_RNA) where: Base-Base interactions energy: -485.967 where: short stacking energy: -199.016 Base-Backbone interact. energy: 2.157 local terms energy: -220.436173 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -57.863 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -46.542 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1263.475779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.475779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.524187 (E_RNA) where: Base-Base interactions energy: -883.109 where: short stacking energy: -353.749 Base-Backbone interact. energy: -1.438 local terms energy: -379.976423 where: bonds (distance) C4'-P energy: -66.439 bonds (distance) P-C4' energy: -74.991 flat angles C4'-P-C4' energy: -77.084 flat angles P-C4'-P energy: -54.310 tors. eta vs tors. theta energy: -107.152 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1159.837371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.837371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.810351 (E_RNA) where: Base-Base interactions energy: -799.208 where: short stacking energy: -336.547 Base-Backbone interact. energy: 0.794 local terms energy: -362.396743 where: bonds (distance) C4'-P energy: -66.456 bonds (distance) P-C4' energy: -67.044 flat angles C4'-P-C4' energy: -78.399 flat angles P-C4'-P energy: -60.397 tors. eta vs tors. theta energy: -90.101 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1102.471610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.471610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.028937 (E_RNA) where: Base-Base interactions energy: -780.146 where: short stacking energy: -307.322 Base-Backbone interact. energy: 1.276 local terms energy: -325.158417 where: bonds (distance) C4'-P energy: -59.561 bonds (distance) P-C4' energy: -63.904 flat angles C4'-P-C4' energy: -71.778 flat angles P-C4'-P energy: -44.805 tors. eta vs tors. theta energy: -85.109 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1020.245252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.245252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.374121 (E_RNA) where: Base-Base interactions energy: -681.679 where: short stacking energy: -310.157 Base-Backbone interact. energy: -0.382 local terms energy: -341.313374 where: bonds (distance) C4'-P energy: -68.231 bonds (distance) P-C4' energy: -58.505 flat angles C4'-P-C4' energy: -70.401 flat angles P-C4'-P energy: -51.099 tors. eta vs tors. theta energy: -93.079 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -979.602389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.602389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.909683 (E_RNA) where: Base-Base interactions energy: -659.970 where: short stacking energy: -296.341 Base-Backbone interact. energy: -1.119 local terms energy: -324.820692 where: bonds (distance) C4'-P energy: -70.603 bonds (distance) P-C4' energy: -61.945 flat angles C4'-P-C4' energy: -67.365 flat angles P-C4'-P energy: -42.290 tors. eta vs tors. theta energy: -82.617 Dist. restrs. and SS energy: 6.307 (S_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: 351 Temperature: 1.150000 Total energy: -926.739309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.739309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.412533 (E_RNA) where: Base-Base interactions energy: -608.587 where: short stacking energy: -269.450 Base-Backbone interact. energy: 2.064 local terms energy: -320.889830 where: bonds (distance) C4'-P energy: -63.972 bonds (distance) P-C4' energy: -70.896 flat angles C4'-P-C4' energy: -70.627 flat angles P-C4'-P energy: -41.622 tors. eta vs tors. theta energy: -73.773 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -880.779436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.779436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.744672 (E_RNA) where: Base-Base interactions energy: -617.248 where: short stacking energy: -243.118 Base-Backbone interact. energy: -0.033 local terms energy: -264.464141 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -63.710 flat angles C4'-P-C4' energy: -54.396 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -64.937 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -804.134632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.134632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.088116 (E_RNA) where: Base-Base interactions energy: -534.916 where: short stacking energy: -239.070 Base-Backbone interact. energy: -0.446 local terms energy: -277.725746 where: bonds (distance) C4'-P energy: -59.691 bonds (distance) P-C4' energy: -55.833 flat angles C4'-P-C4' energy: -60.638 flat angles P-C4'-P energy: -41.593 tors. eta vs tors. theta energy: -59.971 Dist. restrs. and SS energy: 8.953 (S_DIST_RNA) chem. 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: -809.373478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.373478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.621870 (E_RNA) where: Base-Base interactions energy: -551.867 where: short stacking energy: -220.723 Base-Backbone interact. energy: -2.363 local terms energy: -256.392086 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -65.370 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -52.833 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -698.104144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.104144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.368414 (E_RNA) where: Base-Base interactions energy: -468.327 where: short stacking energy: -203.583 Base-Backbone interact. energy: 1.843 local terms energy: -234.883877 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1253.411900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.411900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.691372 (E_RNA) where: Base-Base interactions energy: -891.492 where: short stacking energy: -369.695 Base-Backbone interact. energy: -1.538 local terms energy: -361.660682 where: bonds (distance) C4'-P energy: -62.829 bonds (distance) P-C4' energy: -60.397 flat angles C4'-P-C4' energy: -82.583 flat angles P-C4'-P energy: -52.085 tors. eta vs tors. theta energy: -103.767 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1179.553754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.553754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.692672 (E_RNA) where: Base-Base interactions energy: -826.483 where: short stacking energy: -347.718 Base-Backbone interact. energy: -2.548 local terms energy: -351.661894 where: bonds (distance) C4'-P energy: -66.038 bonds (distance) P-C4' energy: -67.844 flat angles C4'-P-C4' energy: -69.520 flat angles P-C4'-P energy: -50.894 tors. eta vs tors. theta energy: -97.367 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1121.537481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.537481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.009260 (E_RNA) where: Base-Base interactions energy: -774.052 where: short stacking energy: -301.942 Base-Backbone interact. energy: -2.445 local terms energy: -346.511695 where: bonds (distance) C4'-P energy: -68.043 bonds (distance) P-C4' energy: -70.607 flat angles C4'-P-C4' energy: -69.663 flat angles P-C4'-P energy: -47.092 tors. eta vs tors. theta energy: -91.107 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1010.748438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.748438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.071949 (E_RNA) where: Base-Base interactions energy: -661.843 where: short stacking energy: -293.279 Base-Backbone interact. energy: -2.497 local terms energy: -346.731971 where: bonds (distance) C4'-P energy: -64.335 bonds (distance) P-C4' energy: -65.195 flat angles C4'-P-C4' energy: -77.899 flat angles P-C4'-P energy: -52.637 tors. eta vs tors. theta energy: -86.666 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -906.177677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.177677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.640098 (E_RNA) where: Base-Base interactions energy: -582.554 where: short stacking energy: -263.472 Base-Backbone interact. energy: -1.405 local terms energy: -326.680606 where: bonds (distance) C4'-P energy: -60.004 bonds (distance) P-C4' energy: -71.051 flat angles C4'-P-C4' energy: -74.537 flat angles P-C4'-P energy: -51.311 tors. eta vs tors. theta energy: -69.776 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -980.121972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.121972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.500165 (E_RNA) where: Base-Base interactions energy: -671.197 where: short stacking energy: -286.006 Base-Backbone interact. energy: -1.467 local terms energy: -313.835504 where: bonds (distance) C4'-P energy: -51.370 bonds (distance) P-C4' energy: -76.055 flat angles C4'-P-C4' energy: -68.536 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -82.421 Dist. restrs. and SS energy: 6.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -906.913382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.913382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.672706 (E_RNA) where: Base-Base interactions energy: -617.589 where: short stacking energy: -248.810 Base-Backbone interact. energy: 2.541 local terms energy: -292.625014 where: bonds (distance) C4'-P energy: -59.678 bonds (distance) P-C4' energy: -57.396 flat angles C4'-P-C4' energy: -65.959 flat angles P-C4'-P energy: -44.204 tors. eta vs tors. theta energy: -65.388 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -800.812940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.812940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.374942 (E_RNA) where: Base-Base interactions energy: -519.274 where: short stacking energy: -214.416 Base-Backbone interact. energy: -1.939 local terms energy: -284.161194 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -63.236 flat angles C4'-P-C4' energy: -69.012 flat angles P-C4'-P energy: -51.952 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -788.906491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.906491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.505105 (E_RNA) where: Base-Base interactions energy: -538.737 where: short stacking energy: -232.643 Base-Backbone interact. energy: -3.117 local terms energy: -248.651097 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -58.008 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -38.198 tors. eta vs tors. theta energy: -52.930 Dist. restrs. and SS energy: 1.599 (S_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: 352 Temperature: 1.350000 Total energy: -667.149118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.149118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.516817 (E_RNA) where: Base-Base interactions energy: -472.031 where: short stacking energy: -191.560 Base-Backbone interact. energy: 4.307 local terms energy: -202.792264 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -27.933 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1253.670667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.670667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.565150 (E_RNA) where: Base-Base interactions energy: -897.874 where: short stacking energy: -366.978 Base-Backbone interact. energy: -0.087 local terms energy: -356.603859 where: bonds (distance) C4'-P energy: -59.479 bonds (distance) P-C4' energy: -68.341 flat angles C4'-P-C4' energy: -77.492 flat angles P-C4'-P energy: -48.358 tors. eta vs tors. theta energy: -102.933 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1155.741496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.741496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.572126 (E_RNA) where: Base-Base interactions energy: -805.307 where: short stacking energy: -343.400 Base-Backbone interact. energy: 0.490 local terms energy: -356.755760 where: bonds (distance) C4'-P energy: -74.554 bonds (distance) P-C4' energy: -75.481 flat angles C4'-P-C4' energy: -70.814 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -97.210 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1139.611837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.611837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.368902 (E_RNA) where: Base-Base interactions energy: -798.549 where: short stacking energy: -330.278 Base-Backbone interact. energy: -1.418 local terms energy: -340.401366 where: bonds (distance) C4'-P energy: -63.155 bonds (distance) P-C4' energy: -60.367 flat angles C4'-P-C4' energy: -73.458 flat angles P-C4'-P energy: -45.568 tors. eta vs tors. theta energy: -97.853 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1044.370517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.370517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.010840 (E_RNA) where: Base-Base interactions energy: -691.662 where: short stacking energy: -333.342 Base-Backbone interact. energy: -1.984 local terms energy: -351.363959 where: bonds (distance) C4'-P energy: -59.556 bonds (distance) P-C4' energy: -67.153 flat angles C4'-P-C4' energy: -77.896 flat angles P-C4'-P energy: -48.903 tors. eta vs tors. theta energy: -97.856 Dist. restrs. and SS energy: 0.640 (S_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: 353 Temperature: 1.100000 Total energy: -935.751781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.751781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.094007 (E_RNA) where: Base-Base interactions energy: -614.918 where: short stacking energy: -288.019 Base-Backbone interact. energy: -0.109 local terms energy: -322.067176 where: bonds (distance) C4'-P energy: -67.340 bonds (distance) P-C4' energy: -65.078 flat angles C4'-P-C4' energy: -66.913 flat angles P-C4'-P energy: -50.493 tors. eta vs tors. theta energy: -72.243 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -931.029630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.029630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.521257 (E_RNA) where: Base-Base interactions energy: -633.290 where: short stacking energy: -266.638 Base-Backbone interact. energy: 2.721 local terms energy: -300.952668 where: bonds (distance) C4'-P energy: -59.922 bonds (distance) P-C4' energy: -64.463 flat angles C4'-P-C4' energy: -68.732 flat angles P-C4'-P energy: -49.670 tors. eta vs tors. theta energy: -58.166 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -938.093411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.093411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.005513 (E_RNA) where: Base-Base interactions energy: -648.282 where: short stacking energy: -292.029 Base-Backbone interact. energy: -0.830 local terms energy: -293.893636 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -55.792 flat angles C4'-P-C4' energy: -72.450 flat angles P-C4'-P energy: -40.797 tors. eta vs tors. theta energy: -74.449 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -838.801054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.801054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.470250 (E_RNA) where: Base-Base interactions energy: -554.593 where: short stacking energy: -236.520 Base-Backbone interact. energy: -0.582 local terms energy: -284.295872 where: bonds (distance) C4'-P energy: -56.751 bonds (distance) P-C4' energy: -56.290 flat angles C4'-P-C4' energy: -70.051 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -60.032 Dist. restrs. and SS energy: 0.669 (S_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: 353 Temperature: 1.300000 Total energy: -768.005360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.005360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.304309 (E_RNA) where: Base-Base interactions energy: -522.709 where: short stacking energy: -218.133 Base-Backbone interact. energy: -0.073 local terms energy: -247.522746 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -61.369 flat angles C4'-P-C4' energy: -55.543 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -697.200253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.200253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.691199 (E_RNA) where: Base-Base interactions energy: -499.608 where: short stacking energy: -198.122 Base-Backbone interact. energy: -2.871 local terms energy: -201.211545 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1252.351534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.351534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.407380 (E_RNA) where: Base-Base interactions energy: -882.187 where: short stacking energy: -348.340 Base-Backbone interact. energy: 2.120 local terms energy: -373.340218 where: bonds (distance) C4'-P energy: -68.145 bonds (distance) P-C4' energy: -75.826 flat angles C4'-P-C4' energy: -77.379 flat angles P-C4'-P energy: -47.234 tors. eta vs tors. theta energy: -104.757 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1161.649851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.649851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.149936 (E_RNA) where: Base-Base interactions energy: -805.722 where: short stacking energy: -346.861 Base-Backbone interact. energy: -1.291 local terms energy: -360.137514 where: bonds (distance) C4'-P energy: -73.875 bonds (distance) P-C4' energy: -67.817 flat angles C4'-P-C4' energy: -69.765 flat angles P-C4'-P energy: -48.297 tors. eta vs tors. theta energy: -100.385 Dist. restrs. and SS energy: 5.500 (S_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: 354 Temperature: 1.000000 Total energy: -1133.846691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.846691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.068342 (E_RNA) where: Base-Base interactions energy: -796.639 where: short stacking energy: -311.819 Base-Backbone interact. energy: 1.977 local terms energy: -341.406430 where: bonds (distance) C4'-P energy: -73.975 bonds (distance) P-C4' energy: -64.343 flat angles C4'-P-C4' energy: -65.975 flat angles P-C4'-P energy: -46.092 tors. eta vs tors. theta energy: -91.022 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1018.074131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.074131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.295645 (E_RNA) where: Base-Base interactions energy: -679.873 where: short stacking energy: -299.721 Base-Backbone interact. energy: -2.059 local terms energy: -337.364296 where: bonds (distance) C4'-P energy: -64.163 bonds (distance) P-C4' energy: -56.121 flat angles C4'-P-C4' energy: -72.221 flat angles P-C4'-P energy: -51.192 tors. eta vs tors. theta energy: -93.667 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -976.804704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.804704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.015739 (E_RNA) where: Base-Base interactions energy: -656.251 where: short stacking energy: -284.031 Base-Backbone interact. energy: -2.650 local terms energy: -326.114773 where: bonds (distance) C4'-P energy: -60.544 bonds (distance) P-C4' energy: -59.279 flat angles C4'-P-C4' energy: -84.196 flat angles P-C4'-P energy: -40.751 tors. eta vs tors. theta energy: -81.345 Dist. restrs. and SS energy: 8.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -898.816183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.816183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.483569 (E_RNA) where: Base-Base interactions energy: -590.668 where: short stacking energy: -256.886 Base-Backbone interact. energy: -1.375 local terms energy: -307.439866 where: bonds (distance) C4'-P energy: -54.465 bonds (distance) P-C4' energy: -65.093 flat angles C4'-P-C4' energy: -65.792 flat angles P-C4'-P energy: -47.952 tors. eta vs tors. theta energy: -74.137 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -919.886366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.886366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.805746 (E_RNA) where: Base-Base interactions energy: -621.203 where: short stacking energy: -263.092 Base-Backbone interact. energy: 0.048 local terms energy: -302.651321 where: bonds (distance) C4'-P energy: -63.515 bonds (distance) P-C4' energy: -63.832 flat angles C4'-P-C4' energy: -65.480 flat angles P-C4'-P energy: -46.324 tors. eta vs tors. theta energy: -63.500 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -872.040687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.040687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.541072 (E_RNA) where: Base-Base interactions energy: -579.218 where: short stacking energy: -254.064 Base-Backbone interact. energy: -2.286 local terms energy: -292.036898 where: bonds (distance) C4'-P energy: -52.975 bonds (distance) P-C4' energy: -60.568 flat angles C4'-P-C4' energy: -62.098 flat angles P-C4'-P energy: -47.382 tors. eta vs tors. theta energy: -69.014 Dist. restrs. and SS energy: 1.500 (S_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: 354 Temperature: 1.300000 Total energy: -814.347640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.347640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.957847 (E_RNA) where: Base-Base interactions energy: -537.892 where: short stacking energy: -218.104 Base-Backbone interact. energy: 0.540 local terms energy: -280.606195 where: bonds (distance) C4'-P energy: -50.316 bonds (distance) P-C4' energy: -68.087 flat angles C4'-P-C4' energy: -59.458 flat angles P-C4'-P energy: -48.873 tors. eta vs tors. theta energy: -53.872 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -655.297735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.297735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.948671 (E_RNA) where: Base-Base interactions energy: -438.471 where: short stacking energy: -197.699 Base-Backbone interact. energy: -2.008 local terms energy: -226.469400 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -31.579 Dist. restrs. and SS energy: 11.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1257.925965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.925965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.014039 (E_RNA) where: Base-Base interactions energy: -892.746 where: short stacking energy: -366.611 Base-Backbone interact. energy: 0.858 local terms energy: -367.125966 where: bonds (distance) C4'-P energy: -62.001 bonds (distance) P-C4' energy: -64.909 flat angles C4'-P-C4' energy: -83.202 flat angles P-C4'-P energy: -45.313 tors. eta vs tors. theta energy: -111.700 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. 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: -1165.207120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.207120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.201488 (E_RNA) where: Base-Base interactions energy: -820.776 where: short stacking energy: -343.304 Base-Backbone interact. energy: -2.062 local terms energy: -343.363171 where: bonds (distance) C4'-P energy: -63.519 bonds (distance) P-C4' energy: -72.272 flat angles C4'-P-C4' energy: -75.371 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -95.422 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1122.532218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.532218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.433294 (E_RNA) where: Base-Base interactions energy: -778.135 where: short stacking energy: -310.605 Base-Backbone interact. energy: -1.912 local terms energy: -346.386349 where: bonds (distance) C4'-P energy: -63.557 bonds (distance) P-C4' energy: -68.236 flat angles C4'-P-C4' energy: -76.163 flat angles P-C4'-P energy: -43.155 tors. eta vs tors. theta energy: -95.275 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1010.155759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.155759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.655951 (E_RNA) where: Base-Base interactions energy: -676.146 where: short stacking energy: -309.177 Base-Backbone interact. energy: -1.030 local terms energy: -333.480033 where: bonds (distance) C4'-P energy: -53.178 bonds (distance) P-C4' energy: -61.418 flat angles C4'-P-C4' energy: -75.542 flat angles P-C4'-P energy: -51.835 tors. eta vs tors. theta energy: -91.506 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -969.610998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.610998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.250871 (E_RNA) where: Base-Base interactions energy: -646.736 where: short stacking energy: -274.245 Base-Backbone interact. energy: -2.284 local terms energy: -326.231063 where: bonds (distance) C4'-P energy: -58.173 bonds (distance) P-C4' energy: -62.236 flat angles C4'-P-C4' energy: -69.222 flat angles P-C4'-P energy: -52.971 tors. eta vs tors. theta energy: -83.629 Dist. restrs. and SS energy: 5.640 (S_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: 355 Temperature: 1.150000 Total energy: -908.378062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.378062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.588123 (E_RNA) where: Base-Base interactions energy: -615.420 where: short stacking energy: -270.464 Base-Backbone interact. energy: 4.015 local terms energy: -299.182478 where: bonds (distance) C4'-P energy: -52.440 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -69.089 flat angles P-C4'-P energy: -51.098 tors. eta vs tors. theta energy: -72.716 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -907.158229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.158229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.058280 (E_RNA) where: Base-Base interactions energy: -613.964 where: short stacking energy: -246.692 Base-Backbone interact. energy: -2.472 local terms energy: -296.622846 where: bonds (distance) C4'-P energy: -61.857 bonds (distance) P-C4' energy: -62.717 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -78.190 Dist. restrs. and SS energy: 5.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -868.659289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.659289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.046662 (E_RNA) where: Base-Base interactions energy: -570.013 where: short stacking energy: -256.887 Base-Backbone interact. energy: 2.567 local terms energy: -304.600102 where: bonds (distance) C4'-P energy: -58.900 bonds (distance) P-C4' energy: -55.697 flat angles C4'-P-C4' energy: -68.972 flat angles P-C4'-P energy: -44.265 tors. eta vs tors. theta energy: -76.766 Dist. restrs. and SS energy: 3.387 (S_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: 355 Temperature: 1.300000 Total energy: -792.833236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.833236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.107377 (E_RNA) where: Base-Base interactions energy: -534.982 where: short stacking energy: -223.840 Base-Backbone interact. energy: -2.644 local terms energy: -260.481913 where: bonds (distance) C4'-P energy: -53.522 bonds (distance) P-C4' energy: -56.969 flat angles C4'-P-C4' energy: -66.451 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -668.100498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.100498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.144906 (E_RNA) where: Base-Base interactions energy: -438.797 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.617 local terms energy: -231.731274 where: bonds (distance) C4'-P energy: -55.447 bonds (distance) P-C4' energy: -59.704 flat angles C4'-P-C4' energy: -62.111 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1264.906543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.906543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.673443 (E_RNA) where: Base-Base interactions energy: -887.564 where: short stacking energy: -364.401 Base-Backbone interact. energy: -1.892 local terms energy: -376.218029 where: bonds (distance) C4'-P energy: -63.229 bonds (distance) P-C4' energy: -66.239 flat angles C4'-P-C4' energy: -83.406 flat angles P-C4'-P energy: -49.864 tors. eta vs tors. theta energy: -113.480 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1156.293607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.293607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.918936 (E_RNA) where: Base-Base interactions energy: -803.382 where: short stacking energy: -335.594 Base-Backbone interact. energy: 1.321 local terms energy: -355.857584 where: bonds (distance) C4'-P energy: -62.226 bonds (distance) P-C4' energy: -64.633 flat angles C4'-P-C4' energy: -75.760 flat angles P-C4'-P energy: -54.284 tors. eta vs tors. theta energy: -98.955 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1127.740660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.740660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.497026 (E_RNA) where: Base-Base interactions energy: -774.215 where: short stacking energy: -326.865 Base-Backbone interact. energy: -1.869 local terms energy: -355.413358 where: bonds (distance) C4'-P energy: -70.998 bonds (distance) P-C4' energy: -55.980 flat angles C4'-P-C4' energy: -82.245 flat angles P-C4'-P energy: -47.383 tors. eta vs tors. theta energy: -98.807 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -988.978295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.978295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.234821 (E_RNA) where: Base-Base interactions energy: -644.020 where: short stacking energy: -297.771 Base-Backbone interact. energy: -1.651 local terms energy: -344.563998 where: bonds (distance) C4'-P energy: -62.618 bonds (distance) P-C4' energy: -71.243 flat angles C4'-P-C4' energy: -66.920 flat angles P-C4'-P energy: -54.646 tors. eta vs tors. theta energy: -89.136 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -916.197681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.197681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.494532 (E_RNA) where: Base-Base interactions energy: -617.737 where: short stacking energy: -271.047 Base-Backbone interact. energy: -2.077 local terms energy: -298.680284 where: bonds (distance) C4'-P energy: -69.908 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -71.457 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -69.872 Dist. restrs. and SS energy: 2.297 (S_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: 356 Temperature: 1.150000 Total energy: -865.870257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.870257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.173250 (E_RNA) where: Base-Base interactions energy: -572.366 where: short stacking energy: -274.107 Base-Backbone interact. energy: -1.575 local terms energy: -296.231680 where: bonds (distance) C4'-P energy: -57.865 bonds (distance) P-C4' energy: -63.091 flat angles C4'-P-C4' energy: -68.196 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -70.345 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -902.963236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.963236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.459113 (E_RNA) where: Base-Base interactions energy: -626.203 where: short stacking energy: -257.688 Base-Backbone interact. energy: 3.567 local terms energy: -282.823653 where: bonds (distance) C4'-P energy: -56.600 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -57.868 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -76.285 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -876.333032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.333032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.605529 (E_RNA) where: Base-Base interactions energy: -617.281 where: short stacking energy: -249.074 Base-Backbone interact. energy: -0.490 local terms energy: -263.834134 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -68.586 flat angles P-C4'-P energy: -42.488 tors. eta vs tors. theta energy: -60.023 Dist. restrs. and SS energy: 5.272 (S_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: 356 Temperature: 1.300000 Total energy: -774.587611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.587611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.683490 (E_RNA) where: Base-Base interactions energy: -517.059 where: short stacking energy: -217.525 Base-Backbone interact. energy: -0.392 local terms energy: -261.233179 where: bonds (distance) C4'-P energy: -58.684 bonds (distance) P-C4' energy: -55.675 flat angles C4'-P-C4' energy: -63.900 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -715.938034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.938034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.988959 (E_RNA) where: Base-Base interactions energy: -487.112 where: short stacking energy: -196.089 Base-Backbone interact. energy: 7.434 local terms energy: -242.311168 where: bonds (distance) C4'-P energy: -57.955 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1253.969556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.969556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.607516 (E_RNA) where: Base-Base interactions energy: -886.991 where: short stacking energy: -366.993 Base-Backbone interact. energy: -0.937 local terms energy: -366.679260 where: bonds (distance) C4'-P energy: -69.912 bonds (distance) P-C4' energy: -65.948 flat angles C4'-P-C4' energy: -72.457 flat angles P-C4'-P energy: -56.681 tors. eta vs tors. theta energy: -101.681 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1178.712486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.712486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.863350 (E_RNA) where: Base-Base interactions energy: -816.065 where: short stacking energy: -359.540 Base-Backbone interact. energy: -1.336 local terms energy: -364.463030 where: bonds (distance) C4'-P energy: -69.336 bonds (distance) P-C4' energy: -74.473 flat angles C4'-P-C4' energy: -74.113 flat angles P-C4'-P energy: -38.470 tors. eta vs tors. theta energy: -108.071 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1121.120432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.120432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.045052 (E_RNA) where: Base-Base interactions energy: -787.852 where: short stacking energy: -305.293 Base-Backbone interact. energy: -1.650 local terms energy: -335.542723 where: bonds (distance) C4'-P energy: -72.339 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -75.702 flat angles P-C4'-P energy: -46.658 tors. eta vs tors. theta energy: -92.554 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1016.466540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.466540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.311368 (E_RNA) where: Base-Base interactions energy: -686.852 where: short stacking energy: -300.230 Base-Backbone interact. energy: -1.386 local terms energy: -330.072582 where: bonds (distance) C4'-P energy: -60.489 bonds (distance) P-C4' energy: -69.661 flat angles C4'-P-C4' energy: -64.072 flat angles P-C4'-P energy: -49.432 tors. eta vs tors. theta energy: -86.418 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -940.887981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.887981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.047568 (E_RNA) where: Base-Base interactions energy: -638.433 where: short stacking energy: -265.541 Base-Backbone interact. energy: -1.809 local terms energy: -302.805820 where: bonds (distance) C4'-P energy: -62.612 bonds (distance) P-C4' energy: -64.256 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -81.009 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -939.768570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.768570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.318672 (E_RNA) where: Base-Base interactions energy: -630.872 where: short stacking energy: -282.115 Base-Backbone interact. energy: -1.940 local terms energy: -312.506657 where: bonds (distance) C4'-P energy: -59.162 bonds (distance) P-C4' energy: -68.046 flat angles C4'-P-C4' energy: -69.884 flat angles P-C4'-P energy: -42.672 tors. eta vs tors. theta energy: -72.744 Dist. restrs. and SS energy: 5.550 (S_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: 357 Temperature: 1.200000 Total energy: -873.882807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.882807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.096913 (E_RNA) where: Base-Base interactions energy: -585.037 where: short stacking energy: -255.900 Base-Backbone interact. energy: 0.017 local terms energy: -292.076882 where: bonds (distance) C4'-P energy: -51.422 bonds (distance) P-C4' energy: -59.253 flat angles C4'-P-C4' energy: -72.926 flat angles P-C4'-P energy: -46.657 tors. eta vs tors. theta energy: -61.818 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -882.267162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.267162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.634741 (E_RNA) where: Base-Base interactions energy: -600.076 where: short stacking energy: -240.969 Base-Backbone interact. energy: 0.045 local terms energy: -283.603390 where: bonds (distance) C4'-P energy: -57.345 bonds (distance) P-C4' energy: -62.741 flat angles C4'-P-C4' energy: -72.464 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -55.730 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -750.880267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.880267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.185816 (E_RNA) where: Base-Base interactions energy: -508.903 where: short stacking energy: -188.169 Base-Backbone interact. energy: -1.111 local terms energy: -245.171624 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -57.463 flat angles C4'-P-C4' energy: -58.513 flat angles P-C4'-P energy: -41.499 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -731.407103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.407103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.237205 (E_RNA) where: Base-Base interactions energy: -497.311 where: short stacking energy: -223.953 Base-Backbone interact. energy: -3.027 local terms energy: -236.899191 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -53.837 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1249.107450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.107450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.231204 (E_RNA) where: Base-Base interactions energy: -877.093 where: short stacking energy: -353.987 Base-Backbone interact. energy: 0.461 local terms energy: -373.599116 where: bonds (distance) C4'-P energy: -74.249 bonds (distance) P-C4' energy: -70.858 flat angles C4'-P-C4' energy: -73.043 flat angles P-C4'-P energy: -52.679 tors. eta vs tors. theta energy: -102.771 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1183.188247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.188247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.198722 (E_RNA) where: Base-Base interactions energy: -829.434 where: short stacking energy: -343.839 Base-Backbone interact. energy: 2.936 local terms energy: -357.700662 where: bonds (distance) C4'-P energy: -67.851 bonds (distance) P-C4' energy: -67.663 flat angles C4'-P-C4' energy: -73.332 flat angles P-C4'-P energy: -44.810 tors. eta vs tors. theta energy: -104.045 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1123.198816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.198816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.488406 (E_RNA) where: Base-Base interactions energy: -790.367 where: short stacking energy: -316.741 Base-Backbone interact. energy: -1.738 local terms energy: -335.383681 where: bonds (distance) C4'-P energy: -63.045 bonds (distance) P-C4' energy: -64.298 flat angles C4'-P-C4' energy: -69.074 flat angles P-C4'-P energy: -47.233 tors. eta vs tors. theta energy: -91.733 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1010.220472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.220472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.574732 (E_RNA) where: Base-Base interactions energy: -667.976 where: short stacking energy: -315.148 Base-Backbone interact. energy: 0.152 local terms energy: -344.750477 where: bonds (distance) C4'-P energy: -64.792 bonds (distance) P-C4' energy: -61.432 flat angles C4'-P-C4' energy: -76.053 flat angles P-C4'-P energy: -50.937 tors. eta vs tors. theta energy: -91.537 Dist. restrs. and SS energy: 2.354 (S_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: 358 Temperature: 1.100000 Total energy: -951.516329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.516329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.952828 (E_RNA) where: Base-Base interactions energy: -636.971 where: short stacking energy: -296.323 Base-Backbone interact. energy: -2.275 local terms energy: -316.706796 where: bonds (distance) C4'-P energy: -73.303 bonds (distance) P-C4' energy: -61.113 flat angles C4'-P-C4' energy: -58.637 flat angles P-C4'-P energy: -42.289 tors. eta vs tors. theta energy: -81.365 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -917.977594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.977594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.091071 (E_RNA) where: Base-Base interactions energy: -631.762 where: short stacking energy: -277.028 Base-Backbone interact. energy: -1.576 local terms energy: -286.753236 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -55.887 flat angles P-C4'-P energy: -48.648 tors. eta vs tors. theta energy: -80.713 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -928.735949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.735949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.052847 (E_RNA) where: Base-Base interactions energy: -641.993 where: short stacking energy: -269.962 Base-Backbone interact. energy: -1.267 local terms energy: -289.792256 where: bonds (distance) C4'-P energy: -55.334 bonds (distance) P-C4' energy: -53.838 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -51.938 tors. eta vs tors. theta energy: -72.056 Dist. restrs. and SS energy: 4.317 (S_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: 358 Temperature: 1.250000 Total energy: -840.826010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.826010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.460482 (E_RNA) where: Base-Base interactions energy: -575.110 where: short stacking energy: -251.455 Base-Backbone interact. energy: 0.604 local terms energy: -269.953841 where: bonds (distance) C4'-P energy: -57.897 bonds (distance) P-C4' energy: -65.192 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -54.496 Dist. restrs. and SS energy: 3.634 (S_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: 358 Temperature: 1.300000 Total energy: -745.070298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.070298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.437055 (E_RNA) where: Base-Base interactions energy: -496.810 where: short stacking energy: -198.582 Base-Backbone interact. energy: -0.618 local terms energy: -257.009770 where: bonds (distance) C4'-P energy: -56.713 bonds (distance) P-C4' energy: -65.577 flat angles C4'-P-C4' energy: -59.630 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 9.367 (S_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: 358 Temperature: 1.350000 Total energy: -682.541913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.541913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.602374 (E_RNA) where: Base-Base interactions energy: -450.375 where: short stacking energy: -196.043 Base-Backbone interact. energy: 0.356 local terms energy: -239.582557 where: bonds (distance) C4'-P energy: -56.608 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -55.139 flat angles P-C4'-P energy: -42.767 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 7.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1257.173393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.173393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.523776 (E_RNA) where: Base-Base interactions energy: -872.502 where: short stacking energy: -354.702 Base-Backbone interact. energy: -1.239 local terms energy: -384.782565 where: bonds (distance) C4'-P energy: -71.984 bonds (distance) P-C4' energy: -68.195 flat angles C4'-P-C4' energy: -80.239 flat angles P-C4'-P energy: -58.174 tors. eta vs tors. theta energy: -106.190 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1165.578168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.578168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.745696 (E_RNA) where: Base-Base interactions energy: -804.992 where: short stacking energy: -336.525 Base-Backbone interact. energy: -2.255 local terms energy: -360.498911 where: bonds (distance) C4'-P energy: -67.467 bonds (distance) P-C4' energy: -61.455 flat angles C4'-P-C4' energy: -73.768 flat angles P-C4'-P energy: -58.087 tors. eta vs tors. theta energy: -99.722 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1133.956063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.956063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.376486 (E_RNA) where: Base-Base interactions energy: -789.552 where: short stacking energy: -301.490 Base-Backbone interact. energy: -1.028 local terms energy: -345.796316 where: bonds (distance) C4'-P energy: -66.293 bonds (distance) P-C4' energy: -65.177 flat angles C4'-P-C4' energy: -80.803 flat angles P-C4'-P energy: -42.729 tors. eta vs tors. theta energy: -90.795 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -968.951481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.951481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.269936 (E_RNA) where: Base-Base interactions energy: -642.924 where: short stacking energy: -265.931 Base-Backbone interact. energy: -0.457 local terms energy: -326.889201 where: bonds (distance) C4'-P energy: -64.384 bonds (distance) P-C4' energy: -62.346 flat angles C4'-P-C4' energy: -68.422 flat angles P-C4'-P energy: -52.178 tors. eta vs tors. theta energy: -79.559 Dist. restrs. and SS energy: 1.318 (S_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: 359 Temperature: 1.100000 Total energy: -945.333744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.333744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.376550 (E_RNA) where: Base-Base interactions energy: -618.358 where: short stacking energy: -275.221 Base-Backbone interact. energy: -0.425 local terms energy: -331.593625 where: bonds (distance) C4'-P energy: -62.653 bonds (distance) P-C4' energy: -62.751 flat angles C4'-P-C4' energy: -70.950 flat angles P-C4'-P energy: -47.575 tors. eta vs tors. theta energy: -87.665 Dist. restrs. and SS energy: 5.043 (S_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: 359 Temperature: 1.150000 Total energy: -959.872253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.872253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.257211 (E_RNA) where: Base-Base interactions energy: -657.472 where: short stacking energy: -291.525 Base-Backbone interact. energy: -1.508 local terms energy: -306.277144 where: bonds (distance) C4'-P energy: -57.389 bonds (distance) P-C4' energy: -56.814 flat angles C4'-P-C4' energy: -70.869 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -84.839 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -898.993542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.993542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.125689 (E_RNA) where: Base-Base interactions energy: -612.333 where: short stacking energy: -275.231 Base-Backbone interact. energy: -0.423 local terms energy: -289.369436 where: bonds (distance) C4'-P energy: -62.004 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -64.295 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -75.310 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -874.265744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.265744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.548378 (E_RNA) where: Base-Base interactions energy: -597.771 where: short stacking energy: -238.028 Base-Backbone interact. energy: -0.737 local terms energy: -279.040418 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -60.799 flat angles C4'-P-C4' energy: -63.642 flat angles P-C4'-P energy: -47.877 tors. eta vs tors. theta energy: -64.065 Dist. restrs. and SS energy: 3.283 (S_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: 359 Temperature: 1.300000 Total energy: -748.726097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.726097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.130449 (E_RNA) where: Base-Base interactions energy: -518.643 where: short stacking energy: -222.874 Base-Backbone interact. energy: -2.348 local terms energy: -234.139446 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -56.117 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -54.752 Dist. restrs. and SS energy: 6.404 (S_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: 359 Temperature: 1.350000 Total energy: -668.175041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.175041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.313979 (E_RNA) where: Base-Base interactions energy: -463.651 where: short stacking energy: -207.378 Base-Backbone interact. energy: 0.364 local terms energy: -214.026424 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -62.931 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 9.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1254.484638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.484638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.432399 (E_RNA) where: Base-Base interactions energy: -877.265 where: short stacking energy: -352.204 Base-Backbone interact. energy: -2.621 local terms energy: -376.546537 where: bonds (distance) C4'-P energy: -68.773 bonds (distance) P-C4' energy: -68.604 flat angles C4'-P-C4' energy: -81.640 flat angles P-C4'-P energy: -51.914 tors. eta vs tors. theta energy: -105.616 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. 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: -1187.062705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.062705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.025574 (E_RNA) where: Base-Base interactions energy: -832.631 where: short stacking energy: -350.442 Base-Backbone interact. energy: 0.487 local terms energy: -356.881436 where: bonds (distance) C4'-P energy: -63.912 bonds (distance) P-C4' energy: -61.592 flat angles C4'-P-C4' energy: -77.378 flat angles P-C4'-P energy: -51.341 tors. eta vs tors. theta energy: -102.659 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1141.105652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.105652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.494117 (E_RNA) where: Base-Base interactions energy: -799.910 where: short stacking energy: -326.082 Base-Backbone interact. energy: 1.805 local terms energy: -347.389032 where: bonds (distance) C4'-P energy: -70.148 bonds (distance) P-C4' energy: -70.449 flat angles C4'-P-C4' energy: -68.061 flat angles P-C4'-P energy: -48.227 tors. eta vs tors. theta energy: -90.503 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -999.397022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.397022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.915067 (E_RNA) where: Base-Base interactions energy: -668.038 where: short stacking energy: -296.588 Base-Backbone interact. energy: 0.281 local terms energy: -333.158098 where: bonds (distance) C4'-P energy: -70.306 bonds (distance) P-C4' energy: -63.803 flat angles C4'-P-C4' energy: -71.445 flat angles P-C4'-P energy: -47.812 tors. eta vs tors. theta energy: -79.792 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1034.645540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.645540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.617100 (E_RNA) where: Base-Base interactions energy: -688.089 where: short stacking energy: -273.775 Base-Backbone interact. energy: 1.884 local terms energy: -349.412313 where: bonds (distance) C4'-P energy: -64.958 bonds (distance) P-C4' energy: -69.490 flat angles C4'-P-C4' energy: -73.537 flat angles P-C4'-P energy: -51.027 tors. eta vs tors. theta energy: -90.400 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -915.180713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.180713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.202953 (E_RNA) where: Base-Base interactions energy: -617.122 where: short stacking energy: -250.944 Base-Backbone interact. energy: 2.857 local terms energy: -301.938667 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -66.191 flat angles C4'-P-C4' energy: -67.942 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -71.397 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -895.837708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.837708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.515825 (E_RNA) where: Base-Base interactions energy: -598.675 where: short stacking energy: -245.376 Base-Backbone interact. energy: -0.972 local terms energy: -298.869023 where: bonds (distance) C4'-P energy: -55.585 bonds (distance) P-C4' energy: -70.231 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -79.505 Dist. restrs. and SS energy: 2.678 (S_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: 360 Temperature: 1.250000 Total energy: -848.161328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.161328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.861845 (E_RNA) where: Base-Base interactions energy: -571.610 where: short stacking energy: -256.940 Base-Backbone interact. energy: -0.905 local terms energy: -276.347092 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -58.176 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -79.076 Dist. restrs. and SS energy: 0.701 (S_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: 360 Temperature: 1.300000 Total energy: -755.616573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.616573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.652547 (E_RNA) where: Base-Base interactions energy: -514.489 where: short stacking energy: -216.819 Base-Backbone interact. energy: -3.074 local terms energy: -249.090218 where: bonds (distance) C4'-P energy: -61.484 bonds (distance) P-C4' energy: -56.249 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 11.036 (S_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: 360 Temperature: 1.350000 Total energy: -691.159852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.159852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.056353 (E_RNA) where: Base-Base interactions energy: -457.996 where: short stacking energy: -193.215 Base-Backbone interact. energy: -1.198 local terms energy: -236.861765 where: bonds (distance) C4'-P energy: -55.330 bonds (distance) P-C4' energy: -60.396 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -28.216 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1271.769125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.769125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.580490 (E_RNA) where: Base-Base interactions energy: -889.156 where: short stacking energy: -360.394 Base-Backbone interact. energy: -1.003 local terms energy: -382.421619 where: bonds (distance) C4'-P energy: -62.662 bonds (distance) P-C4' energy: -74.088 flat angles C4'-P-C4' energy: -85.055 flat angles P-C4'-P energy: -54.544 tors. eta vs tors. theta energy: -106.073 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. 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: -1176.365571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.365571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.832492 (E_RNA) where: Base-Base interactions energy: -822.819 where: short stacking energy: -346.561 Base-Backbone interact. energy: 0.660 local terms energy: -357.673050 where: bonds (distance) C4'-P energy: -61.512 bonds (distance) P-C4' energy: -67.585 flat angles C4'-P-C4' energy: -73.372 flat angles P-C4'-P energy: -51.300 tors. eta vs tors. theta energy: -103.904 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1107.379433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.379433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.028192 (E_RNA) where: Base-Base interactions energy: -768.899 where: short stacking energy: -337.174 Base-Backbone interact. energy: 0.560 local terms energy: -340.689291 where: bonds (distance) C4'-P energy: -67.532 bonds (distance) P-C4' energy: -57.752 flat angles C4'-P-C4' energy: -75.004 flat angles P-C4'-P energy: -47.315 tors. eta vs tors. theta energy: -93.087 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1026.650813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.650813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.684527 (E_RNA) where: Base-Base interactions energy: -679.822 where: short stacking energy: -316.016 Base-Backbone interact. energy: -2.052 local terms energy: -345.810846 where: bonds (distance) C4'-P energy: -72.645 bonds (distance) P-C4' energy: -66.565 flat angles C4'-P-C4' energy: -70.779 flat angles P-C4'-P energy: -40.964 tors. eta vs tors. theta energy: -94.857 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -968.711879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.711879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.903122 (E_RNA) where: Base-Base interactions energy: -663.342 where: short stacking energy: -282.756 Base-Backbone interact. energy: -1.842 local terms energy: -309.718551 where: bonds (distance) C4'-P energy: -52.909 bonds (distance) P-C4' energy: -57.268 flat angles C4'-P-C4' energy: -73.053 flat angles P-C4'-P energy: -50.041 tors. eta vs tors. theta energy: -76.449 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -957.896275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.896275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.991470 (E_RNA) where: Base-Base interactions energy: -632.856 where: short stacking energy: -282.417 Base-Backbone interact. energy: -0.981 local terms energy: -332.154604 where: bonds (distance) C4'-P energy: -57.265 bonds (distance) P-C4' energy: -70.767 flat angles C4'-P-C4' energy: -70.030 flat angles P-C4'-P energy: -54.200 tors. eta vs tors. theta energy: -79.892 Dist. restrs. and SS energy: 8.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -894.825499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.825499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.156186 (E_RNA) where: Base-Base interactions energy: -597.927 where: short stacking energy: -255.705 Base-Backbone interact. energy: -1.697 local terms energy: -298.531725 where: bonds (distance) C4'-P energy: -62.951 bonds (distance) P-C4' energy: -53.111 flat angles C4'-P-C4' energy: -73.599 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -69.480 Dist. restrs. and SS energy: 3.331 (S_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: 361 Temperature: 1.250000 Total energy: -829.901842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.901842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.513871 (E_RNA) where: Base-Base interactions energy: -550.691 where: short stacking energy: -253.875 Base-Backbone interact. energy: -1.942 local terms energy: -279.880798 where: bonds (distance) C4'-P energy: -71.788 bonds (distance) P-C4' energy: -52.677 flat angles C4'-P-C4' energy: -57.244 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -60.430 Dist. restrs. and SS energy: 2.612 (S_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: 361 Temperature: 1.300000 Total energy: -704.770826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.770826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.264953 (E_RNA) where: Base-Base interactions energy: -469.999 where: short stacking energy: -180.264 Base-Backbone interact. energy: 1.076 local terms energy: -237.341725 where: bonds (distance) C4'-P energy: -67.388 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -71.248 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 1.494 (S_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: 361 Temperature: 1.350000 Total energy: -682.380324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.380324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.847222 (E_RNA) where: Base-Base interactions energy: -446.006 where: short stacking energy: -191.097 Base-Backbone interact. energy: -1.376 local terms energy: -244.465317 where: bonds (distance) C4'-P energy: -58.876 bonds (distance) P-C4' energy: -60.353 flat angles C4'-P-C4' energy: -57.154 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 9.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1254.019052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.019052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.499924 (E_RNA) where: Base-Base interactions energy: -862.064 where: short stacking energy: -355.428 Base-Backbone interact. energy: -1.209 local terms energy: -391.226473 where: bonds (distance) C4'-P energy: -75.228 bonds (distance) P-C4' energy: -70.016 flat angles C4'-P-C4' energy: -85.732 flat angles P-C4'-P energy: -54.181 tors. eta vs tors. theta energy: -106.069 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. 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: -1162.342875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.342875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.056663 (E_RNA) where: Base-Base interactions energy: -802.889 where: short stacking energy: -346.468 Base-Backbone interact. energy: 1.476 local terms energy: -364.644405 where: bonds (distance) C4'-P energy: -69.324 bonds (distance) P-C4' energy: -58.252 flat angles C4'-P-C4' energy: -80.360 flat angles P-C4'-P energy: -57.731 tors. eta vs tors. theta energy: -98.977 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1120.977256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.977256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.501167 (E_RNA) where: Base-Base interactions energy: -788.975 where: short stacking energy: -333.444 Base-Backbone interact. energy: -0.780 local terms energy: -338.746394 where: bonds (distance) C4'-P energy: -52.700 bonds (distance) P-C4' energy: -61.990 flat angles C4'-P-C4' energy: -83.153 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -99.725 Dist. restrs. and SS energy: 7.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1015.363232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.363232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.973933 (E_RNA) where: Base-Base interactions energy: -682.923 where: short stacking energy: -312.985 Base-Backbone interact. energy: -1.060 local terms energy: -334.990626 where: bonds (distance) C4'-P energy: -66.332 bonds (distance) P-C4' energy: -62.569 flat angles C4'-P-C4' energy: -70.946 flat angles P-C4'-P energy: -40.063 tors. eta vs tors. theta energy: -95.080 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -962.333189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.333189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.488199 (E_RNA) where: Base-Base interactions energy: -660.151 where: short stacking energy: -275.107 Base-Backbone interact. energy: -1.150 local terms energy: -303.186838 where: bonds (distance) C4'-P energy: -60.512 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -68.856 flat angles P-C4'-P energy: -46.984 tors. eta vs tors. theta energy: -75.143 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -910.019128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.019128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.464531 (E_RNA) where: Base-Base interactions energy: -620.500 where: short stacking energy: -273.579 Base-Backbone interact. energy: 4.123 local terms energy: -295.087640 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -60.290 flat angles C4'-P-C4' energy: -63.696 flat angles P-C4'-P energy: -45.196 tors. eta vs tors. theta energy: -80.422 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -912.029179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.029179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.959689 (E_RNA) where: Base-Base interactions energy: -617.101 where: short stacking energy: -264.456 Base-Backbone interact. energy: -2.737 local terms energy: -300.121648 where: bonds (distance) C4'-P energy: -61.798 bonds (distance) P-C4' energy: -54.748 flat angles C4'-P-C4' energy: -69.046 flat angles P-C4'-P energy: -44.648 tors. eta vs tors. theta energy: -69.882 Dist. restrs. and SS energy: 7.931 (S_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: 362 Temperature: 1.250000 Total energy: -835.333956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.333956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.115606 (E_RNA) where: Base-Base interactions energy: -564.638 where: short stacking energy: -251.775 Base-Backbone interact. energy: -1.214 local terms energy: -270.264279 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -56.055 flat angles C4'-P-C4' energy: -61.975 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -66.410 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -697.509674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.509674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.201543 (E_RNA) where: Base-Base interactions energy: -462.371 where: short stacking energy: -194.206 Base-Backbone interact. energy: 0.944 local terms energy: -243.774592 where: bonds (distance) C4'-P energy: -54.335 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -62.650 flat angles P-C4'-P energy: -43.413 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 7.692 (S_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: 362 Temperature: 1.350000 Total energy: -691.555793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.555793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.505003 (E_RNA) where: Base-Base interactions energy: -460.448 where: short stacking energy: -212.465 Base-Backbone interact. energy: -0.337 local terms energy: -236.720001 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -69.992 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 5.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1250.353494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.353494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.543247 (E_RNA) where: Base-Base interactions energy: -880.408 where: short stacking energy: -363.864 Base-Backbone interact. energy: -2.101 local terms energy: -369.033900 where: bonds (distance) C4'-P energy: -63.856 bonds (distance) P-C4' energy: -72.816 flat angles C4'-P-C4' energy: -69.251 flat angles P-C4'-P energy: -61.013 tors. eta vs tors. theta energy: -102.098 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1157.276916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.276916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.819063 (E_RNA) where: Base-Base interactions energy: -808.711 where: short stacking energy: -335.604 Base-Backbone interact. energy: -1.871 local terms energy: -352.237009 where: bonds (distance) C4'-P energy: -70.451 bonds (distance) P-C4' energy: -67.911 flat angles C4'-P-C4' energy: -72.625 flat angles P-C4'-P energy: -48.111 tors. eta vs tors. theta energy: -93.139 Dist. restrs. and SS energy: 5.542 (S_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: 363 Temperature: 1.000000 Total energy: -1135.334106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.334106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.577220 (E_RNA) where: Base-Base interactions energy: -797.226 where: short stacking energy: -331.760 Base-Backbone interact. energy: -1.372 local terms energy: -337.978780 where: bonds (distance) C4'-P energy: -63.117 bonds (distance) P-C4' energy: -66.269 flat angles C4'-P-C4' energy: -76.891 flat angles P-C4'-P energy: -46.472 tors. eta vs tors. theta energy: -85.230 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1022.334211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.334211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.046981 (E_RNA) where: Base-Base interactions energy: -704.583 where: short stacking energy: -289.008 Base-Backbone interact. energy: 0.809 local terms energy: -320.272703 where: bonds (distance) C4'-P energy: -62.119 bonds (distance) P-C4' energy: -58.782 flat angles C4'-P-C4' energy: -70.252 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -85.863 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -971.372054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.372054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.343322 (E_RNA) where: Base-Base interactions energy: -646.967 where: short stacking energy: -291.724 Base-Backbone interact. energy: -1.352 local terms energy: -326.024627 where: bonds (distance) C4'-P energy: -60.679 bonds (distance) P-C4' energy: -69.211 flat angles C4'-P-C4' energy: -67.805 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -84.977 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -910.235055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.235055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.848073 (E_RNA) where: Base-Base interactions energy: -609.141 where: short stacking energy: -286.961 Base-Backbone interact. energy: -1.030 local terms energy: -303.677737 where: bonds (distance) C4'-P energy: -56.853 bonds (distance) P-C4' energy: -58.218 flat angles C4'-P-C4' energy: -68.504 flat angles P-C4'-P energy: -38.445 tors. eta vs tors. theta energy: -81.657 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -884.391851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.391851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.832063 (E_RNA) where: Base-Base interactions energy: -625.337 where: short stacking energy: -264.894 Base-Backbone interact. energy: -0.499 local terms energy: -269.995693 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -70.321 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -43.162 tors. eta vs tors. theta energy: -65.685 Dist. restrs. and SS energy: 11.440 (S_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: 363 Temperature: 1.250000 Total energy: -836.047647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.047647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.760018 (E_RNA) where: Base-Base interactions energy: -553.196 where: short stacking energy: -231.571 Base-Backbone interact. energy: -0.361 local terms energy: -284.203676 where: bonds (distance) C4'-P energy: -58.878 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -63.068 flat angles P-C4'-P energy: -42.203 tors. eta vs tors. theta energy: -65.658 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -709.758153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.758153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.418573 (E_RNA) where: Base-Base interactions energy: -472.380 where: short stacking energy: -202.643 Base-Backbone interact. energy: -1.956 local terms energy: -238.082602 where: bonds (distance) C4'-P energy: -50.353 bonds (distance) P-C4' energy: -61.892 flat angles C4'-P-C4' energy: -60.461 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 2.660 (S_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: 363 Temperature: 1.350000 Total energy: -687.881326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.881326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.440338 (E_RNA) where: Base-Base interactions energy: -474.167 where: short stacking energy: -200.961 Base-Backbone interact. energy: -2.931 local terms energy: -216.342695 where: bonds (distance) C4'-P energy: -54.579 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -54.835 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 5.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1241.373527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.373527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.833009 (E_RNA) where: Base-Base interactions energy: -856.553 where: short stacking energy: -335.554 Base-Backbone interact. energy: -2.219 local terms energy: -385.060992 where: bonds (distance) C4'-P energy: -66.587 bonds (distance) P-C4' energy: -71.407 flat angles C4'-P-C4' energy: -76.908 flat angles P-C4'-P energy: -65.714 tors. eta vs tors. theta energy: -104.445 Dist. restrs. and SS energy: 2.459 (S_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: 364 Temperature: 0.950000 Total energy: -1155.650838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.650838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.995085 (E_RNA) where: Base-Base interactions energy: -808.432 where: short stacking energy: -351.946 Base-Backbone interact. energy: -2.343 local terms energy: -350.219340 where: bonds (distance) C4'-P energy: -63.038 bonds (distance) P-C4' energy: -68.734 flat angles C4'-P-C4' energy: -76.698 flat angles P-C4'-P energy: -48.876 tors. eta vs tors. theta energy: -92.873 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1097.360132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.360132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.713863 (E_RNA) where: Base-Base interactions energy: -779.450 where: short stacking energy: -322.023 Base-Backbone interact. energy: -0.169 local terms energy: -319.095045 where: bonds (distance) C4'-P energy: -52.268 bonds (distance) P-C4' energy: -60.185 flat angles C4'-P-C4' energy: -62.813 flat angles P-C4'-P energy: -56.357 tors. eta vs tors. theta energy: -87.472 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1005.726472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.726472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.917693 (E_RNA) where: Base-Base interactions energy: -667.018 where: short stacking energy: -294.932 Base-Backbone interact. energy: -2.034 local terms energy: -338.865530 where: bonds (distance) C4'-P energy: -70.287 bonds (distance) P-C4' energy: -62.006 flat angles C4'-P-C4' energy: -71.511 flat angles P-C4'-P energy: -45.157 tors. eta vs tors. theta energy: -89.905 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -970.398576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.398576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.081644 (E_RNA) where: Base-Base interactions energy: -652.054 where: short stacking energy: -284.979 Base-Backbone interact. energy: -1.386 local terms energy: -318.641775 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -59.267 flat angles C4'-P-C4' energy: -79.989 flat angles P-C4'-P energy: -46.047 tors. eta vs tors. theta energy: -85.679 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -893.718516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.718516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.173506 (E_RNA) where: Base-Base interactions energy: -596.853 where: short stacking energy: -262.037 Base-Backbone interact. energy: -1.731 local terms energy: -295.589981 where: bonds (distance) C4'-P energy: -58.053 bonds (distance) P-C4' energy: -58.943 flat angles C4'-P-C4' energy: -66.632 flat angles P-C4'-P energy: -48.832 tors. eta vs tors. theta energy: -63.129 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -879.425643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.425643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.923985 (E_RNA) where: Base-Base interactions energy: -614.570 where: short stacking energy: -244.240 Base-Backbone interact. energy: -2.818 local terms energy: -265.535700 where: bonds (distance) C4'-P energy: -56.247 bonds (distance) P-C4' energy: -61.377 flat angles C4'-P-C4' energy: -66.149 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -56.049 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -855.654487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.654487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.013062 (E_RNA) where: Base-Base interactions energy: -592.481 where: short stacking energy: -243.369 Base-Backbone interact. energy: -1.359 local terms energy: -266.173141 where: bonds (distance) C4'-P energy: -52.932 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -64.699 flat angles P-C4'-P energy: -39.784 tors. eta vs tors. theta energy: -64.298 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -745.452464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.452464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.245141 (E_RNA) where: Base-Base interactions energy: -507.708 where: short stacking energy: -222.252 Base-Backbone interact. energy: 1.176 local terms energy: -240.712819 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -61.459 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 1.793 (S_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: 364 Temperature: 1.350000 Total energy: -704.893765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.893765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.008980 (E_RNA) where: Base-Base interactions energy: -455.571 where: short stacking energy: -186.800 Base-Backbone interact. energy: -1.285 local terms energy: -249.152425 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -69.904 flat angles C4'-P-C4' energy: -57.600 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1246.938492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.938492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.239301 (E_RNA) where: Base-Base interactions energy: -890.423 where: short stacking energy: -352.898 Base-Backbone interact. energy: 0.562 local terms energy: -359.377691 where: bonds (distance) C4'-P energy: -55.460 bonds (distance) P-C4' energy: -68.528 flat angles C4'-P-C4' energy: -76.343 flat angles P-C4'-P energy: -52.113 tors. eta vs tors. theta energy: -106.934 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1138.896239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.896239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.840454 (E_RNA) where: Base-Base interactions energy: -803.335 where: short stacking energy: -323.632 Base-Backbone interact. energy: -2.050 local terms energy: -336.455743 where: bonds (distance) C4'-P energy: -62.542 bonds (distance) P-C4' energy: -69.679 flat angles C4'-P-C4' energy: -73.220 flat angles P-C4'-P energy: -44.869 tors. eta vs tors. theta energy: -86.146 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1119.636932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.636932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.266026 (E_RNA) where: Base-Base interactions energy: -773.203 where: short stacking energy: -324.900 Base-Backbone interact. energy: -1.155 local terms energy: -345.908131 where: bonds (distance) C4'-P energy: -60.701 bonds (distance) P-C4' energy: -60.263 flat angles C4'-P-C4' energy: -81.087 flat angles P-C4'-P energy: -52.860 tors. eta vs tors. theta energy: -90.998 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -993.679423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.679423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.556914 (E_RNA) where: Base-Base interactions energy: -677.799 where: short stacking energy: -300.589 Base-Backbone interact. energy: 2.042 local terms energy: -318.800519 where: bonds (distance) C4'-P energy: -59.288 bonds (distance) P-C4' energy: -65.125 flat angles C4'-P-C4' energy: -61.312 flat angles P-C4'-P energy: -43.873 tors. eta vs tors. theta energy: -89.203 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -985.225733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.225733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.585406 (E_RNA) where: Base-Base interactions energy: -667.722 where: short stacking energy: -285.483 Base-Backbone interact. energy: 0.738 local terms energy: -319.601105 where: bonds (distance) C4'-P energy: -57.232 bonds (distance) P-C4' energy: -66.418 flat angles C4'-P-C4' energy: -76.617 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -81.269 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -916.075321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.075321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.609791 (E_RNA) where: Base-Base interactions energy: -630.709 where: short stacking energy: -262.678 Base-Backbone interact. energy: -0.655 local terms energy: -294.244922 where: bonds (distance) C4'-P energy: -52.881 bonds (distance) P-C4' energy: -59.279 flat angles C4'-P-C4' energy: -69.653 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -72.991 Dist. restrs. and SS energy: 9.534 (S_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: 365 Temperature: 1.200000 Total energy: -927.899542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.899542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.362416 (E_RNA) where: Base-Base interactions energy: -615.727 where: short stacking energy: -275.822 Base-Backbone interact. energy: -0.794 local terms energy: -313.841799 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -60.671 flat angles C4'-P-C4' energy: -78.356 flat angles P-C4'-P energy: -51.973 tors. eta vs tors. theta energy: -78.113 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -838.526821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.526821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.501694 (E_RNA) where: Base-Base interactions energy: -563.740 where: short stacking energy: -241.608 Base-Backbone interact. energy: 1.417 local terms energy: -278.178657 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -68.785 flat angles C4'-P-C4' energy: -63.983 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -58.815 Dist. restrs. and SS energy: 1.975 (S_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: 365 Temperature: 1.300000 Total energy: -745.673827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.673827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.362188 (E_RNA) where: Base-Base interactions energy: -516.062 where: short stacking energy: -196.859 Base-Backbone interact. energy: -0.801 local terms energy: -229.499822 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -60.505 flat angles C4'-P-C4' energy: -51.540 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -714.406024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.406024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.027540 (E_RNA) where: Base-Base interactions energy: -464.152 where: short stacking energy: -185.008 Base-Backbone interact. energy: -0.488 local terms energy: -255.386681 where: bonds (distance) C4'-P energy: -72.834 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -59.833 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1241.124359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.124359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.242224 (E_RNA) where: Base-Base interactions energy: -890.394 where: short stacking energy: -368.377 Base-Backbone interact. energy: -1.663 local terms energy: -351.185083 where: bonds (distance) C4'-P energy: -56.500 bonds (distance) P-C4' energy: -62.651 flat angles C4'-P-C4' energy: -73.263 flat angles P-C4'-P energy: -52.766 tors. eta vs tors. theta energy: -106.005 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1158.988981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.988981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.210570 (E_RNA) where: Base-Base interactions energy: -809.901 where: short stacking energy: -313.029 Base-Backbone interact. energy: -0.629 local terms energy: -349.680788 where: bonds (distance) C4'-P energy: -78.987 bonds (distance) P-C4' energy: -69.130 flat angles C4'-P-C4' energy: -72.109 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -90.946 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1113.583727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.583727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.555307 (E_RNA) where: Base-Base interactions energy: -784.540 where: short stacking energy: -323.380 Base-Backbone interact. energy: -1.069 local terms energy: -328.946212 where: bonds (distance) C4'-P energy: -55.406 bonds (distance) P-C4' energy: -65.768 flat angles C4'-P-C4' energy: -64.587 flat angles P-C4'-P energy: -55.658 tors. eta vs tors. theta energy: -87.527 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -968.784489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.784489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.438973 (E_RNA) where: Base-Base interactions energy: -648.595 where: short stacking energy: -288.404 Base-Backbone interact. energy: -0.329 local terms energy: -320.515204 where: bonds (distance) C4'-P energy: -62.127 bonds (distance) P-C4' energy: -69.854 flat angles C4'-P-C4' energy: -67.234 flat angles P-C4'-P energy: -45.030 tors. eta vs tors. theta energy: -76.270 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -910.494490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.494490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.039270 (E_RNA) where: Base-Base interactions energy: -609.259 where: short stacking energy: -274.031 Base-Backbone interact. energy: 1.616 local terms energy: -307.396378 where: bonds (distance) C4'-P energy: -51.563 bonds (distance) P-C4' energy: -72.221 flat angles C4'-P-C4' energy: -57.522 flat angles P-C4'-P energy: -43.144 tors. eta vs tors. theta energy: -82.945 Dist. restrs. and SS energy: 4.545 (S_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: 366 Temperature: 1.150000 Total energy: -921.408386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.408386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.909076 (E_RNA) where: Base-Base interactions energy: -623.264 where: short stacking energy: -265.877 Base-Backbone interact. energy: -1.505 local terms energy: -302.139497 where: bonds (distance) C4'-P energy: -58.599 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -65.493 flat angles P-C4'-P energy: -51.296 tors. eta vs tors. theta energy: -70.850 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -917.839554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.839554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.037735 (E_RNA) where: Base-Base interactions energy: -631.322 where: short stacking energy: -283.541 Base-Backbone interact. energy: -0.231 local terms energy: -291.485323 where: bonds (distance) C4'-P energy: -60.878 bonds (distance) P-C4' energy: -62.682 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -74.839 Dist. restrs. and SS energy: 5.198 (S_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: -867.740471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.740471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.689292 (E_RNA) where: Base-Base interactions energy: -584.563 where: short stacking energy: -259.232 Base-Backbone interact. energy: -0.925 local terms energy: -287.201318 where: bonds (distance) C4'-P energy: -59.679 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -67.751 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -70.815 Dist. restrs. and SS energy: 4.949 (S_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: 366 Temperature: 1.300000 Total energy: -766.195073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.195073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.018303 (E_RNA) where: Base-Base interactions energy: -528.718 where: short stacking energy: -233.291 Base-Backbone interact. energy: 1.626 local terms energy: -244.925557 where: bonds (distance) C4'-P energy: -57.292 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -56.993 Dist. restrs. and SS energy: 5.823 (S_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: 366 Temperature: 1.350000 Total energy: -758.406871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.406871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.511702 (E_RNA) where: Base-Base interactions energy: -532.828 where: short stacking energy: -217.147 Base-Backbone interact. energy: 1.678 local terms energy: -230.361421 where: bonds (distance) C4'-P energy: -55.420 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -56.378 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1236.217258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.217258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.023106 (E_RNA) where: Base-Base interactions energy: -864.287 where: short stacking energy: -357.347 Base-Backbone interact. energy: -2.008 local terms energy: -371.727803 where: bonds (distance) C4'-P energy: -68.042 bonds (distance) P-C4' energy: -61.666 flat angles C4'-P-C4' energy: -78.631 flat angles P-C4'-P energy: -54.554 tors. eta vs tors. theta energy: -108.835 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1171.082162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.082162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.539993 (E_RNA) where: Base-Base interactions energy: -837.808 where: short stacking energy: -345.214 Base-Backbone interact. energy: -2.794 local terms energy: -331.937771 where: bonds (distance) C4'-P energy: -55.691 bonds (distance) P-C4' energy: -55.481 flat angles C4'-P-C4' energy: -72.029 flat angles P-C4'-P energy: -45.313 tors. eta vs tors. theta energy: -103.423 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1144.822121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.822121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.953745 (E_RNA) where: Base-Base interactions energy: -803.801 where: short stacking energy: -335.353 Base-Backbone interact. energy: 2.325 local terms energy: -344.478351 where: bonds (distance) C4'-P energy: -65.678 bonds (distance) P-C4' energy: -65.451 flat angles C4'-P-C4' energy: -68.905 flat angles P-C4'-P energy: -49.206 tors. eta vs tors. theta energy: -95.238 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -992.850993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.850993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.385493 (E_RNA) where: Base-Base interactions energy: -679.648 where: short stacking energy: -311.385 Base-Backbone interact. energy: 0.354 local terms energy: -314.091488 where: bonds (distance) C4'-P energy: -61.722 bonds (distance) P-C4' energy: -67.634 flat angles C4'-P-C4' energy: -59.640 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -85.426 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -951.286665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.286665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.173061 (E_RNA) where: Base-Base interactions energy: -628.421 where: short stacking energy: -280.896 Base-Backbone interact. energy: -0.524 local terms energy: -325.228306 where: bonds (distance) C4'-P energy: -64.726 bonds (distance) P-C4' energy: -60.329 flat angles C4'-P-C4' energy: -67.516 flat angles P-C4'-P energy: -48.302 tors. eta vs tors. theta energy: -84.355 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -927.466313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.466313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.007992 (E_RNA) where: Base-Base interactions energy: -631.688 where: short stacking energy: -278.637 Base-Backbone interact. energy: 2.881 local terms energy: -302.200649 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -67.674 flat angles C4'-P-C4' energy: -64.566 flat angles P-C4'-P energy: -49.851 tors. eta vs tors. theta energy: -74.719 Dist. restrs. and SS energy: 3.542 (S_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: 367 Temperature: 1.200000 Total energy: -881.001775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.001775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.008241 (E_RNA) where: Base-Base interactions energy: -600.129 where: short stacking energy: -263.312 Base-Backbone interact. energy: -2.107 local terms energy: -279.771766 where: bonds (distance) C4'-P energy: -55.519 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -65.787 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -78.347 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -778.398814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.398814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.879306 (E_RNA) where: Base-Base interactions energy: -511.518 where: short stacking energy: -227.603 Base-Backbone interact. energy: -0.209 local terms energy: -269.152367 where: bonds (distance) C4'-P energy: -60.925 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -61.036 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -56.662 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -788.824399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.824399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.027095 (E_RNA) where: Base-Base interactions energy: -541.197 where: short stacking energy: -240.681 Base-Backbone interact. energy: -1.322 local terms energy: -249.507447 where: bonds (distance) C4'-P energy: -52.579 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -42.086 tors. eta vs tors. theta energy: -58.722 Dist. restrs. and SS energy: 3.203 (S_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: 367 Temperature: 1.350000 Total energy: -761.287180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.287180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.418598 (E_RNA) where: Base-Base interactions energy: -525.898 where: short stacking energy: -222.348 Base-Backbone interact. energy: -2.251 local terms energy: -234.269868 where: bonds (distance) C4'-P energy: -52.321 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -56.856 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1232.805755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.805755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.540214 (E_RNA) where: Base-Base interactions energy: -871.347 where: short stacking energy: -363.759 Base-Backbone interact. energy: 2.517 local terms energy: -365.709358 where: bonds (distance) C4'-P energy: -69.286 bonds (distance) P-C4' energy: -61.569 flat angles C4'-P-C4' energy: -75.834 flat angles P-C4'-P energy: -47.937 tors. eta vs tors. theta energy: -111.082 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1170.214784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.214784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.943940 (E_RNA) where: Base-Base interactions energy: -806.895 where: short stacking energy: -341.722 Base-Backbone interact. energy: -0.094 local terms energy: -363.955305 where: bonds (distance) C4'-P energy: -60.990 bonds (distance) P-C4' energy: -64.855 flat angles C4'-P-C4' energy: -76.901 flat angles P-C4'-P energy: -54.015 tors. eta vs tors. theta energy: -107.195 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1136.633485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.633485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.253497 (E_RNA) where: Base-Base interactions energy: -788.379 where: short stacking energy: -317.772 Base-Backbone interact. energy: 1.513 local terms energy: -356.388058 where: bonds (distance) C4'-P energy: -65.941 bonds (distance) P-C4' energy: -75.887 flat angles C4'-P-C4' energy: -80.507 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -94.224 Dist. restrs. and SS energy: 6.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1017.966800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.966800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.188704 (E_RNA) where: Base-Base interactions energy: -682.679 where: short stacking energy: -321.140 Base-Backbone interact. energy: 0.246 local terms energy: -335.755225 where: bonds (distance) C4'-P energy: -60.284 bonds (distance) P-C4' energy: -69.352 flat angles C4'-P-C4' energy: -71.110 flat angles P-C4'-P energy: -41.134 tors. eta vs tors. theta energy: -93.875 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -970.186045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.186045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.185511 (E_RNA) where: Base-Base interactions energy: -644.095 where: short stacking energy: -296.238 Base-Backbone interact. energy: -1.144 local terms energy: -325.946182 where: bonds (distance) C4'-P energy: -50.560 bonds (distance) P-C4' energy: -63.558 flat angles C4'-P-C4' energy: -73.575 flat angles P-C4'-P energy: -53.839 tors. eta vs tors. theta energy: -84.415 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -907.936048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.936048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.744217 (E_RNA) where: Base-Base interactions energy: -598.244 where: short stacking energy: -262.539 Base-Backbone interact. energy: -0.300 local terms energy: -314.200472 where: bonds (distance) C4'-P energy: -61.102 bonds (distance) P-C4' energy: -66.104 flat angles C4'-P-C4' energy: -69.598 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -76.516 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -870.724775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.724775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.624904 (E_RNA) where: Base-Base interactions energy: -565.457 where: short stacking energy: -245.079 Base-Backbone interact. energy: -2.757 local terms energy: -307.410683 where: bonds (distance) C4'-P energy: -59.935 bonds (distance) P-C4' energy: -61.459 flat angles C4'-P-C4' energy: -74.240 flat angles P-C4'-P energy: -50.410 tors. eta vs tors. theta energy: -61.367 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -772.100085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.100085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.089841 (E_RNA) where: Base-Base interactions energy: -506.516 where: short stacking energy: -215.895 Base-Backbone interact. energy: -0.011 local terms energy: -268.562118 where: bonds (distance) C4'-P energy: -60.543 bonds (distance) P-C4' energy: -66.861 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -41.351 tors. eta vs tors. theta energy: -53.655 Dist. restrs. and SS energy: 2.990 (S_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: 368 Temperature: 1.300000 Total energy: -790.597395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.597395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.002405 (E_RNA) where: Base-Base interactions energy: -530.328 where: short stacking energy: -227.988 Base-Backbone interact. energy: -0.728 local terms energy: -260.946385 where: bonds (distance) C4'-P energy: -54.469 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -62.042 flat angles P-C4'-P energy: -45.557 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -745.130835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.130835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.726090 (E_RNA) where: Base-Base interactions energy: -499.034 where: short stacking energy: -196.332 Base-Backbone interact. energy: 0.450 local terms energy: -248.142367 where: bonds (distance) C4'-P energy: -54.215 bonds (distance) P-C4' energy: -60.425 flat angles C4'-P-C4' energy: -59.489 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1247.570433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.570433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.680464 (E_RNA) where: Base-Base interactions energy: -869.801 where: short stacking energy: -347.804 Base-Backbone interact. energy: -1.074 local terms energy: -378.804792 where: bonds (distance) C4'-P energy: -74.732 bonds (distance) P-C4' energy: -63.341 flat angles C4'-P-C4' energy: -76.164 flat angles P-C4'-P energy: -60.260 tors. eta vs tors. theta energy: -104.308 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1187.438590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.438590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.319873 (E_RNA) where: Base-Base interactions energy: -824.709 where: short stacking energy: -357.223 Base-Backbone interact. energy: -1.731 local terms energy: -361.880135 where: bonds (distance) C4'-P energy: -64.357 bonds (distance) P-C4' energy: -63.318 flat angles C4'-P-C4' energy: -80.994 flat angles P-C4'-P energy: -54.591 tors. eta vs tors. theta energy: -98.620 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1111.524698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.524698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.202212 (E_RNA) where: Base-Base interactions energy: -782.534 where: short stacking energy: -309.927 Base-Backbone interact. energy: 4.142 local terms energy: -333.809611 where: bonds (distance) C4'-P energy: -62.610 bonds (distance) P-C4' energy: -61.553 flat angles C4'-P-C4' energy: -73.865 flat angles P-C4'-P energy: -51.162 tors. eta vs tors. theta energy: -84.620 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1017.281122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.281122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.888637 (E_RNA) where: Base-Base interactions energy: -702.135 where: short stacking energy: -313.875 Base-Backbone interact. energy: -0.834 local terms energy: -314.919532 where: bonds (distance) C4'-P energy: -58.701 bonds (distance) P-C4' energy: -60.788 flat angles C4'-P-C4' energy: -68.744 flat angles P-C4'-P energy: -43.614 tors. eta vs tors. theta energy: -83.072 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -994.988030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.988030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.852871 (E_RNA) where: Base-Base interactions energy: -658.326 where: short stacking energy: -303.154 Base-Backbone interact. energy: -0.656 local terms energy: -337.870452 where: bonds (distance) C4'-P energy: -57.895 bonds (distance) P-C4' energy: -70.467 flat angles C4'-P-C4' energy: -74.045 flat angles P-C4'-P energy: -50.574 tors. eta vs tors. theta energy: -84.889 Dist. restrs. and SS energy: 1.865 (S_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: 369 Temperature: 1.150000 Total energy: -893.936327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.936327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.583902 (E_RNA) where: Base-Base interactions energy: -599.832 where: short stacking energy: -265.880 Base-Backbone interact. energy: -0.294 local terms energy: -296.458009 where: bonds (distance) C4'-P energy: -49.048 bonds (distance) P-C4' energy: -54.818 flat angles C4'-P-C4' energy: -73.021 flat angles P-C4'-P energy: -42.993 tors. eta vs tors. theta energy: -76.579 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -868.586792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.586792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.068370 (E_RNA) where: Base-Base interactions energy: -587.711 where: short stacking energy: -262.127 Base-Backbone interact. energy: -1.576 local terms energy: -281.780818 where: bonds (distance) C4'-P energy: -60.832 bonds (distance) P-C4' energy: -60.375 flat angles C4'-P-C4' energy: -61.633 flat angles P-C4'-P energy: -45.838 tors. eta vs tors. theta energy: -53.102 Dist. restrs. and SS energy: 2.482 (S_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: 369 Temperature: 1.250000 Total energy: -828.857455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.857455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.322025 (E_RNA) where: Base-Base interactions energy: -564.165 where: short stacking energy: -226.931 Base-Backbone interact. energy: -1.849 local terms energy: -266.308069 where: bonds (distance) C4'-P energy: -54.261 bonds (distance) P-C4' energy: -56.944 flat angles C4'-P-C4' energy: -61.995 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -60.781 Dist. restrs. and SS energy: 3.465 (S_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: 369 Temperature: 1.300000 Total energy: -744.996308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.996308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.810371 (E_RNA) where: Base-Base interactions energy: -491.399 where: short stacking energy: -198.897 Base-Backbone interact. energy: 1.542 local terms energy: -256.952956 where: bonds (distance) C4'-P energy: -62.484 bonds (distance) P-C4' energy: -64.605 flat angles C4'-P-C4' energy: -56.632 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -708.160902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.160902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.936488 (E_RNA) where: Base-Base interactions energy: -498.666 where: short stacking energy: -192.566 Base-Backbone interact. energy: -2.030 local terms energy: -209.240544 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1272.107596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.107596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.240771 (E_RNA) where: Base-Base interactions energy: -911.489 where: short stacking energy: -358.912 Base-Backbone interact. energy: -1.154 local terms energy: -363.597424 where: bonds (distance) C4'-P energy: -59.953 bonds (distance) P-C4' energy: -65.975 flat angles C4'-P-C4' energy: -75.555 flat angles P-C4'-P energy: -53.210 tors. eta vs tors. theta energy: -108.904 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1142.275987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.275987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.739957 (E_RNA) where: Base-Base interactions energy: -794.708 where: short stacking energy: -345.991 Base-Backbone interact. energy: -1.531 local terms energy: -347.500832 where: bonds (distance) C4'-P energy: -59.935 bonds (distance) P-C4' energy: -66.014 flat angles C4'-P-C4' energy: -71.328 flat angles P-C4'-P energy: -49.910 tors. eta vs tors. theta energy: -100.313 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1120.294126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.294126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.429425 (E_RNA) where: Base-Base interactions energy: -788.754 where: short stacking energy: -320.152 Base-Backbone interact. energy: 0.545 local terms energy: -336.220181 where: bonds (distance) C4'-P energy: -65.740 bonds (distance) P-C4' energy: -70.944 flat angles C4'-P-C4' energy: -63.261 flat angles P-C4'-P energy: -52.901 tors. eta vs tors. theta energy: -83.374 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1006.512474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.512474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.764594 (E_RNA) where: Base-Base interactions energy: -668.432 where: short stacking energy: -292.320 Base-Backbone interact. energy: -1.957 local terms energy: -336.375741 where: bonds (distance) C4'-P energy: -63.239 bonds (distance) P-C4' energy: -63.258 flat angles C4'-P-C4' energy: -79.946 flat angles P-C4'-P energy: -45.562 tors. eta vs tors. theta energy: -84.371 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -968.501456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.501456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.299296 (E_RNA) where: Base-Base interactions energy: -665.725 where: short stacking energy: -287.161 Base-Backbone interact. energy: 1.430 local terms energy: -305.004318 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -63.694 flat angles C4'-P-C4' energy: -60.345 flat angles P-C4'-P energy: -55.288 tors. eta vs tors. theta energy: -73.400 Dist. restrs. and SS energy: 0.798 (S_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: 370 Temperature: 1.150000 Total energy: -903.326565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.326565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.414753 (E_RNA) where: Base-Base interactions energy: -612.609 where: short stacking energy: -260.423 Base-Backbone interact. energy: 1.956 local terms energy: -297.761804 where: bonds (distance) C4'-P energy: -58.384 bonds (distance) P-C4' energy: -70.764 flat angles C4'-P-C4' energy: -62.836 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -67.173 Dist. restrs. and SS energy: 5.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -869.827419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.827419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.195343 (E_RNA) where: Base-Base interactions energy: -602.437 where: short stacking energy: -263.176 Base-Backbone interact. energy: -2.128 local terms energy: -270.630026 where: bonds (distance) C4'-P energy: -47.597 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -68.925 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -70.777 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -850.102478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.102478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.775992 (E_RNA) where: Base-Base interactions energy: -569.374 where: short stacking energy: -239.363 Base-Backbone interact. energy: 1.187 local terms energy: -283.588412 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -53.574 flat angles C4'-P-C4' energy: -70.249 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -73.005 Dist. restrs. and SS energy: 1.674 (S_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: 370 Temperature: 1.300000 Total energy: -712.430895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.430895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.409261 (E_RNA) where: Base-Base interactions energy: -467.145 where: short stacking energy: -218.404 Base-Backbone interact. energy: -1.814 local terms energy: -249.450349 where: bonds (distance) C4'-P energy: -55.687 bonds (distance) P-C4' energy: -56.636 flat angles C4'-P-C4' energy: -60.128 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -725.002248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.002248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.688695 (E_RNA) where: Base-Base interactions energy: -508.997 where: short stacking energy: -205.923 Base-Backbone interact. energy: -0.404 local terms energy: -220.288239 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -57.199 flat angles C4'-P-C4' energy: -57.374 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1269.286927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.286927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.463506 (E_RNA) where: Base-Base interactions energy: -883.467 where: short stacking energy: -358.339 Base-Backbone interact. energy: -2.215 local terms energy: -384.782035 where: bonds (distance) C4'-P energy: -72.042 bonds (distance) P-C4' energy: -69.950 flat angles C4'-P-C4' energy: -79.671 flat angles P-C4'-P energy: -50.127 tors. eta vs tors. theta energy: -112.992 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1150.886051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.886051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.189540 (E_RNA) where: Base-Base interactions energy: -807.773 where: short stacking energy: -337.952 Base-Backbone interact. energy: -0.946 local terms energy: -343.470309 where: bonds (distance) C4'-P energy: -64.323 bonds (distance) P-C4' energy: -67.147 flat angles C4'-P-C4' energy: -69.450 flat angles P-C4'-P energy: -48.344 tors. eta vs tors. theta energy: -94.206 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1124.240866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.240866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.645767 (E_RNA) where: Base-Base interactions energy: -796.648 where: short stacking energy: -322.726 Base-Backbone interact. energy: -0.994 local terms energy: -332.003596 where: bonds (distance) C4'-P energy: -63.795 bonds (distance) P-C4' energy: -62.693 flat angles C4'-P-C4' energy: -73.022 flat angles P-C4'-P energy: -45.004 tors. eta vs tors. theta energy: -87.488 Dist. restrs. and SS energy: 5.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1021.533390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.533390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.106170 (E_RNA) where: Base-Base interactions energy: -695.423 where: short stacking energy: -309.948 Base-Backbone interact. energy: -2.598 local terms energy: -325.085087 where: bonds (distance) C4'-P energy: -55.224 bonds (distance) P-C4' energy: -58.073 flat angles C4'-P-C4' energy: -72.345 flat angles P-C4'-P energy: -54.898 tors. eta vs tors. theta energy: -84.544 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -951.019265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.019265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.602353 (E_RNA) where: Base-Base interactions energy: -637.020 where: short stacking energy: -274.901 Base-Backbone interact. energy: -2.045 local terms energy: -312.537537 where: bonds (distance) C4'-P energy: -61.251 bonds (distance) P-C4' energy: -65.236 flat angles C4'-P-C4' energy: -63.637 flat angles P-C4'-P energy: -51.646 tors. eta vs tors. theta energy: -70.768 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -951.133896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.133896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.787833 (E_RNA) where: Base-Base interactions energy: -656.343 where: short stacking energy: -277.428 Base-Backbone interact. energy: 0.914 local terms energy: -296.359514 where: bonds (distance) C4'-P energy: -62.787 bonds (distance) P-C4' energy: -61.427 flat angles C4'-P-C4' energy: -58.073 flat angles P-C4'-P energy: -45.007 tors. eta vs tors. theta energy: -69.066 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -906.521546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.521546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.269125 (E_RNA) where: Base-Base interactions energy: -618.288 where: short stacking energy: -271.926 Base-Backbone interact. energy: -1.682 local terms energy: -288.299751 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -59.117 flat angles C4'-P-C4' energy: -75.540 flat angles P-C4'-P energy: -44.595 tors. eta vs tors. theta energy: -62.947 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -862.289085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.289085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.987125 (E_RNA) where: Base-Base interactions energy: -591.650 where: short stacking energy: -247.779 Base-Backbone interact. energy: 1.490 local terms energy: -277.827599 where: bonds (distance) C4'-P energy: -58.189 bonds (distance) P-C4' energy: -54.930 flat angles C4'-P-C4' energy: -66.289 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -64.790 Dist. restrs. and SS energy: 5.698 (S_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: 371 Temperature: 1.300000 Total energy: -758.282082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.282082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.513631 (E_RNA) where: Base-Base interactions energy: -529.425 where: short stacking energy: -213.866 Base-Backbone interact. energy: -1.354 local terms energy: -228.735048 where: bonds (distance) C4'-P energy: -52.396 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -691.871447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.871447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.566051 (E_RNA) where: Base-Base interactions energy: -443.611 where: short stacking energy: -191.638 Base-Backbone interact. energy: -1.108 local terms energy: -257.847113 where: bonds (distance) C4'-P energy: -60.729 bonds (distance) P-C4' energy: -62.812 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 10.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1261.784208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.784208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.875806 (E_RNA) where: Base-Base interactions energy: -887.641 where: short stacking energy: -362.716 Base-Backbone interact. energy: -0.821 local terms energy: -374.413748 where: bonds (distance) C4'-P energy: -65.753 bonds (distance) P-C4' energy: -70.223 flat angles C4'-P-C4' energy: -79.990 flat angles P-C4'-P energy: -52.729 tors. eta vs tors. theta energy: -105.719 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1140.901968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.901968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.341025 (E_RNA) where: Base-Base interactions energy: -779.270 where: short stacking energy: -335.602 Base-Backbone interact. energy: -2.074 local terms energy: -360.996993 where: bonds (distance) C4'-P energy: -65.759 bonds (distance) P-C4' energy: -63.090 flat angles C4'-P-C4' energy: -79.025 flat angles P-C4'-P energy: -53.025 tors. eta vs tors. theta energy: -100.098 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1132.947826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.947826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.634551 (E_RNA) where: Base-Base interactions energy: -790.499 where: short stacking energy: -321.999 Base-Backbone interact. energy: -1.752 local terms energy: -349.383881 where: bonds (distance) C4'-P energy: -63.185 bonds (distance) P-C4' energy: -74.243 flat angles C4'-P-C4' energy: -76.558 flat angles P-C4'-P energy: -39.393 tors. eta vs tors. theta energy: -96.006 Dist. restrs. and SS energy: 8.687 (S_DIST_RNA) chem. 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: -1001.880331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.880331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.715722 (E_RNA) where: Base-Base interactions energy: -676.654 where: short stacking energy: -300.738 Base-Backbone interact. energy: 6.649 local terms energy: -332.710876 where: bonds (distance) C4'-P energy: -68.488 bonds (distance) P-C4' energy: -58.970 flat angles C4'-P-C4' energy: -63.350 flat angles P-C4'-P energy: -54.931 tors. eta vs tors. theta energy: -86.972 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -962.503375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.503375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.368437 (E_RNA) where: Base-Base interactions energy: -637.154 where: short stacking energy: -288.096 Base-Backbone interact. energy: -0.517 local terms energy: -326.697171 where: bonds (distance) C4'-P energy: -62.635 bonds (distance) P-C4' energy: -65.224 flat angles C4'-P-C4' energy: -74.384 flat angles P-C4'-P energy: -52.835 tors. eta vs tors. theta energy: -71.620 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -937.149891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.149891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.573506 (E_RNA) where: Base-Base interactions energy: -635.730 where: short stacking energy: -270.723 Base-Backbone interact. energy: -1.166 local terms energy: -302.677330 where: bonds (distance) C4'-P energy: -50.637 bonds (distance) P-C4' energy: -58.032 flat angles C4'-P-C4' energy: -66.233 flat angles P-C4'-P energy: -57.495 tors. eta vs tors. theta energy: -70.281 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -888.955859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.955859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.099096 (E_RNA) where: Base-Base interactions energy: -611.674 where: short stacking energy: -269.200 Base-Backbone interact. energy: -0.688 local terms energy: -283.736641 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -55.466 flat angles C4'-P-C4' energy: -73.386 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -69.496 Dist. restrs. and SS energy: 7.143 (S_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: 372 Temperature: 1.250000 Total energy: -870.283827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.283827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.335823 (E_RNA) where: Base-Base interactions energy: -593.208 where: short stacking energy: -240.084 Base-Backbone interact. energy: -0.379 local terms energy: -280.748391 where: bonds (distance) C4'-P energy: -65.288 bonds (distance) P-C4' energy: -58.690 flat angles C4'-P-C4' energy: -60.512 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -60.530 Dist. restrs. and SS energy: 4.052 (S_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: 372 Temperature: 1.300000 Total energy: -747.732561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.732561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.721745 (E_RNA) where: Base-Base interactions energy: -494.236 where: short stacking energy: -214.222 Base-Backbone interact. energy: -1.785 local terms energy: -252.700720 where: bonds (distance) C4'-P energy: -61.130 bonds (distance) P-C4' energy: -61.356 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -42.593 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -688.016666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.016666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.349964 (E_RNA) where: Base-Base interactions energy: -465.211 where: short stacking energy: -194.268 Base-Backbone interact. energy: 0.727 local terms energy: -228.866056 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -45.019 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1249.363877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.363877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.855147 (E_RNA) where: Base-Base interactions energy: -866.503 where: short stacking energy: -333.840 Base-Backbone interact. energy: -1.729 local terms energy: -382.623217 where: bonds (distance) C4'-P energy: -80.536 bonds (distance) P-C4' energy: -69.901 flat angles C4'-P-C4' energy: -78.306 flat angles P-C4'-P energy: -48.289 tors. eta vs tors. theta energy: -105.591 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1159.293826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.293826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.931059 (E_RNA) where: Base-Base interactions energy: -813.676 where: short stacking energy: -331.618 Base-Backbone interact. energy: -1.647 local terms energy: -345.608099 where: bonds (distance) C4'-P energy: -67.288 bonds (distance) P-C4' energy: -67.620 flat angles C4'-P-C4' energy: -76.845 flat angles P-C4'-P energy: -47.284 tors. eta vs tors. theta energy: -86.571 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1121.288233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.288233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.248501 (E_RNA) where: Base-Base interactions energy: -780.426 where: short stacking energy: -327.392 Base-Backbone interact. energy: 0.171 local terms energy: -341.993056 where: bonds (distance) C4'-P energy: -62.862 bonds (distance) P-C4' energy: -66.774 flat angles C4'-P-C4' energy: -64.085 flat angles P-C4'-P energy: -49.672 tors. eta vs tors. theta energy: -98.600 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1006.847973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.847973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.443914 (E_RNA) where: Base-Base interactions energy: -675.305 where: short stacking energy: -285.597 Base-Backbone interact. energy: 2.810 local terms energy: -334.949366 where: bonds (distance) C4'-P energy: -53.963 bonds (distance) P-C4' energy: -70.804 flat angles C4'-P-C4' energy: -79.464 flat angles P-C4'-P energy: -45.550 tors. eta vs tors. theta energy: -85.169 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -968.740201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.740201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.420058 (E_RNA) where: Base-Base interactions energy: -658.895 where: short stacking energy: -293.404 Base-Backbone interact. energy: 2.839 local terms energy: -313.363602 where: bonds (distance) C4'-P energy: -62.312 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -68.857 flat angles P-C4'-P energy: -44.972 tors. eta vs tors. theta energy: -84.422 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -965.879168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.879168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.299432 (E_RNA) where: Base-Base interactions energy: -648.367 where: short stacking energy: -264.423 Base-Backbone interact. energy: -0.237 local terms energy: -320.694944 where: bonds (distance) C4'-P energy: -70.499 bonds (distance) P-C4' energy: -70.465 flat angles C4'-P-C4' energy: -63.499 flat angles P-C4'-P energy: -48.491 tors. eta vs tors. theta energy: -67.741 Dist. restrs. and SS energy: 3.420 (S_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: 373 Temperature: 1.200000 Total energy: -880.764866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.764866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.443224 (E_RNA) where: Base-Base interactions energy: -583.680 where: short stacking energy: -266.270 Base-Backbone interact. energy: -4.144 local terms energy: -293.619506 where: bonds (distance) C4'-P energy: -62.464 bonds (distance) P-C4' energy: -58.094 flat angles C4'-P-C4' energy: -61.679 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -70.219 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -782.025263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.025263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.765811 (E_RNA) where: Base-Base interactions energy: -514.931 where: short stacking energy: -206.203 Base-Backbone interact. energy: -2.464 local terms energy: -266.370320 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -57.763 flat angles C4'-P-C4' energy: -70.959 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 1.741 (S_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: 373 Temperature: 1.300000 Total energy: -842.793551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.793551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.846912 (E_RNA) where: Base-Base interactions energy: -557.493 where: short stacking energy: -238.330 Base-Backbone interact. energy: -1.210 local terms energy: -288.143757 where: bonds (distance) C4'-P energy: -51.876 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -69.751 flat angles P-C4'-P energy: -43.467 tors. eta vs tors. theta energy: -73.963 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -713.071954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.071954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.088476 (E_RNA) where: Base-Base interactions energy: -472.364 where: short stacking energy: -194.226 Base-Backbone interact. energy: -1.886 local terms energy: -239.837641 where: bonds (distance) C4'-P energy: -60.440 bonds (distance) P-C4' energy: -62.254 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1264.031317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.031317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.175372 (E_RNA) where: Base-Base interactions energy: -882.477 where: short stacking energy: -356.260 Base-Backbone interact. energy: -1.790 local terms energy: -380.908338 where: bonds (distance) C4'-P energy: -69.183 bonds (distance) P-C4' energy: -73.225 flat angles C4'-P-C4' energy: -75.286 flat angles P-C4'-P energy: -55.101 tors. eta vs tors. theta energy: -108.113 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1133.347226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.347226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.887200 (E_RNA) where: Base-Base interactions energy: -812.814 where: short stacking energy: -313.197 Base-Backbone interact. energy: -2.413 local terms energy: -321.659463 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -64.505 flat angles C4'-P-C4' energy: -71.560 flat angles P-C4'-P energy: -46.327 tors. eta vs tors. theta energy: -85.284 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1129.228226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.228226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.456612 (E_RNA) where: Base-Base interactions energy: -789.532 where: short stacking energy: -335.957 Base-Backbone interact. energy: -1.036 local terms energy: -339.889241 where: bonds (distance) C4'-P energy: -59.273 bonds (distance) P-C4' energy: -71.172 flat angles C4'-P-C4' energy: -70.265 flat angles P-C4'-P energy: -46.353 tors. eta vs tors. theta energy: -92.826 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1039.685154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.685154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.453602 (E_RNA) where: Base-Base interactions energy: -721.215 where: short stacking energy: -306.691 Base-Backbone interact. energy: -1.344 local terms energy: -318.894369 where: bonds (distance) C4'-P energy: -55.904 bonds (distance) P-C4' energy: -66.681 flat angles C4'-P-C4' energy: -69.365 flat angles P-C4'-P energy: -45.306 tors. eta vs tors. theta energy: -81.638 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -949.994734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.994734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.327018 (E_RNA) where: Base-Base interactions energy: -640.627 where: short stacking energy: -291.549 Base-Backbone interact. energy: 3.834 local terms energy: -313.533659 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -63.739 flat angles C4'-P-C4' energy: -65.890 flat angles P-C4'-P energy: -46.604 tors. eta vs tors. theta energy: -81.984 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -922.556572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.556572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.405769 (E_RNA) where: Base-Base interactions energy: -612.002 where: short stacking energy: -254.381 Base-Backbone interact. energy: -1.006 local terms energy: -312.397498 where: bonds (distance) C4'-P energy: -64.551 bonds (distance) P-C4' energy: -66.215 flat angles C4'-P-C4' energy: -62.072 flat angles P-C4'-P energy: -42.364 tors. eta vs tors. theta energy: -77.194 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -826.382076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.382076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.721059 (E_RNA) where: Base-Base interactions energy: -552.931 where: short stacking energy: -248.296 Base-Backbone interact. energy: -2.579 local terms energy: -276.211054 where: bonds (distance) C4'-P energy: -54.343 bonds (distance) P-C4' energy: -61.971 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -58.610 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -870.830616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.830616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.852469 (E_RNA) where: Base-Base interactions energy: -575.000 where: short stacking energy: -234.696 Base-Backbone interact. energy: -2.007 local terms energy: -294.845125 where: bonds (distance) C4'-P energy: -55.451 bonds (distance) P-C4' energy: -59.384 flat angles C4'-P-C4' energy: -67.420 flat angles P-C4'-P energy: -45.641 tors. eta vs tors. theta energy: -66.949 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -839.021932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.021932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.745352 (E_RNA) where: Base-Base interactions energy: -564.546 where: short stacking energy: -239.191 Base-Backbone interact. energy: -1.069 local terms energy: -278.130053 where: bonds (distance) C4'-P energy: -54.588 bonds (distance) P-C4' energy: -55.512 flat angles C4'-P-C4' energy: -59.049 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -68.526 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -716.384293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.384293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.380446 (E_RNA) where: Base-Base interactions energy: -488.610 where: short stacking energy: -194.630 Base-Backbone interact. energy: 0.165 local terms energy: -230.935913 where: bonds (distance) C4'-P energy: -66.503 bonds (distance) P-C4' energy: -53.168 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1254.994300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.994300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.474500 (E_RNA) where: Base-Base interactions energy: -881.423 where: short stacking energy: -354.772 Base-Backbone interact. energy: -2.771 local terms energy: -372.280403 where: bonds (distance) C4'-P energy: -66.291 bonds (distance) P-C4' energy: -70.719 flat angles C4'-P-C4' energy: -83.805 flat angles P-C4'-P energy: -49.197 tors. eta vs tors. theta energy: -102.269 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1175.252228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.252228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.928909 (E_RNA) where: Base-Base interactions energy: -841.617 where: short stacking energy: -330.678 Base-Backbone interact. energy: -1.230 local terms energy: -334.081608 where: bonds (distance) C4'-P energy: -61.270 bonds (distance) P-C4' energy: -68.254 flat angles C4'-P-C4' energy: -74.039 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -89.948 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1093.640916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.640916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.923404 (E_RNA) where: Base-Base interactions energy: -764.652 where: short stacking energy: -321.295 Base-Backbone interact. energy: -0.665 local terms energy: -329.606311 where: bonds (distance) C4'-P energy: -60.991 bonds (distance) P-C4' energy: -65.386 flat angles C4'-P-C4' energy: -65.312 flat angles P-C4'-P energy: -48.645 tors. eta vs tors. theta energy: -89.272 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1044.918309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.918309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.459292 (E_RNA) where: Base-Base interactions energy: -719.422 where: short stacking energy: -317.634 Base-Backbone interact. energy: -0.740 local terms energy: -325.297449 where: bonds (distance) C4'-P energy: -67.776 bonds (distance) P-C4' energy: -61.592 flat angles C4'-P-C4' energy: -64.464 flat angles P-C4'-P energy: -45.205 tors. eta vs tors. theta energy: -86.261 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -956.675374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.675374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.333335 (E_RNA) where: Base-Base interactions energy: -655.007 where: short stacking energy: -280.320 Base-Backbone interact. energy: -0.443 local terms energy: -301.883713 where: bonds (distance) C4'-P energy: -61.928 bonds (distance) P-C4' energy: -63.896 flat angles C4'-P-C4' energy: -63.215 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -76.223 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -892.685660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.685660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.472885 (E_RNA) where: Base-Base interactions energy: -625.362 where: short stacking energy: -264.231 Base-Backbone interact. energy: -1.651 local terms energy: -272.459691 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -60.682 flat angles C4'-P-C4' energy: -58.615 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -72.419 Dist. restrs. and SS energy: 6.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -855.397613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.397613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.131742 (E_RNA) where: Base-Base interactions energy: -566.262 where: short stacking energy: -245.912 Base-Backbone interact. energy: 2.070 local terms energy: -296.939812 where: bonds (distance) C4'-P energy: -59.048 bonds (distance) P-C4' energy: -64.122 flat angles C4'-P-C4' energy: -63.514 flat angles P-C4'-P energy: -54.330 tors. eta vs tors. theta energy: -55.926 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -875.308722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.308722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.192967 (E_RNA) where: Base-Base interactions energy: -586.492 where: short stacking energy: -249.861 Base-Backbone interact. energy: -0.548 local terms energy: -289.153059 where: bonds (distance) C4'-P energy: -56.415 bonds (distance) P-C4' energy: -56.523 flat angles C4'-P-C4' energy: -67.654 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -69.963 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -803.167367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.167367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.891756 (E_RNA) where: Base-Base interactions energy: -524.207 where: short stacking energy: -225.970 Base-Backbone interact. energy: -0.763 local terms energy: -282.921954 where: bonds (distance) C4'-P energy: -63.983 bonds (distance) P-C4' energy: -64.359 flat angles C4'-P-C4' energy: -61.739 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -57.326 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -708.590184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.590184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.468943 (E_RNA) where: Base-Base interactions energy: -486.728 where: short stacking energy: -193.193 Base-Backbone interact. energy: -1.553 local terms energy: -224.187422 where: bonds (distance) C4'-P energy: -59.566 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -60.706 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -31.854 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1227.607200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.607200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.398064 (E_RNA) where: Base-Base interactions energy: -860.964 where: short stacking energy: -352.086 Base-Backbone interact. energy: -0.931 local terms energy: -367.502662 where: bonds (distance) C4'-P energy: -68.214 bonds (distance) P-C4' energy: -66.820 flat angles C4'-P-C4' energy: -75.045 flat angles P-C4'-P energy: -51.226 tors. eta vs tors. theta energy: -106.197 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1147.557864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.557864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.575545 (E_RNA) where: Base-Base interactions energy: -792.359 where: short stacking energy: -318.148 Base-Backbone interact. energy: -1.609 local terms energy: -354.607710 where: bonds (distance) C4'-P energy: -54.751 bonds (distance) P-C4' energy: -75.503 flat angles C4'-P-C4' energy: -80.834 flat angles P-C4'-P energy: -50.095 tors. eta vs tors. theta energy: -93.424 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1130.436585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.436585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.130045 (E_RNA) where: Base-Base interactions energy: -775.216 where: short stacking energy: -323.496 Base-Backbone interact. energy: -0.612 local terms energy: -355.301712 where: bonds (distance) C4'-P energy: -70.647 bonds (distance) P-C4' energy: -66.987 flat angles C4'-P-C4' energy: -74.720 flat angles P-C4'-P energy: -46.699 tors. eta vs tors. theta energy: -96.250 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -989.726631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.726631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.777763 (E_RNA) where: Base-Base interactions energy: -663.280 where: short stacking energy: -291.841 Base-Backbone interact. energy: 1.868 local terms energy: -332.366287 where: bonds (distance) C4'-P energy: -61.761 bonds (distance) P-C4' energy: -70.469 flat angles C4'-P-C4' energy: -63.400 flat angles P-C4'-P energy: -44.579 tors. eta vs tors. theta energy: -92.156 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. 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: -976.872470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.872470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.629323 (E_RNA) where: Base-Base interactions energy: -662.407 where: short stacking energy: -297.335 Base-Backbone interact. energy: 1.522 local terms energy: -316.744333 where: bonds (distance) C4'-P energy: -60.022 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -68.728 flat angles P-C4'-P energy: -46.796 tors. eta vs tors. theta energy: -88.972 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -913.492621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.492621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.216232 (E_RNA) where: Base-Base interactions energy: -609.298 where: short stacking energy: -261.042 Base-Backbone interact. energy: -0.214 local terms energy: -304.704183 where: bonds (distance) C4'-P energy: -62.584 bonds (distance) P-C4' energy: -66.902 flat angles C4'-P-C4' energy: -62.603 flat angles P-C4'-P energy: -43.527 tors. eta vs tors. theta energy: -69.089 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -871.760392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.760392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.263201 (E_RNA) where: Base-Base interactions energy: -594.523 where: short stacking energy: -252.052 Base-Backbone interact. energy: -0.447 local terms energy: -278.292731 where: bonds (distance) C4'-P energy: -55.509 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -59.528 flat angles P-C4'-P energy: -44.398 tors. eta vs tors. theta energy: -69.272 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -821.259118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.259118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.694511 (E_RNA) where: Base-Base interactions energy: -563.996 where: short stacking energy: -241.463 Base-Backbone interact. energy: -0.315 local terms energy: -260.383418 where: bonds (distance) C4'-P energy: -62.659 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -57.110 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -783.211804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.211804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.186022 (E_RNA) where: Base-Base interactions energy: -504.043 where: short stacking energy: -211.701 Base-Backbone interact. energy: 0.423 local terms energy: -280.566656 where: bonds (distance) C4'-P energy: -58.614 bonds (distance) P-C4' energy: -53.132 flat angles C4'-P-C4' energy: -63.898 flat angles P-C4'-P energy: -50.976 tors. eta vs tors. theta energy: -53.947 Dist. restrs. and SS energy: 0.974 (S_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: 376 Temperature: 1.350000 Total energy: -805.116059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.116059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.374672 (E_RNA) where: Base-Base interactions energy: -545.169 where: short stacking energy: -234.773 Base-Backbone interact. energy: -0.385 local terms energy: -262.820420 where: bonds (distance) C4'-P energy: -58.988 bonds (distance) P-C4' energy: -57.601 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1236.210734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.210734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.459786 (E_RNA) where: Base-Base interactions energy: -849.603 where: short stacking energy: -354.156 Base-Backbone interact. energy: -0.509 local terms energy: -388.347938 where: bonds (distance) C4'-P energy: -76.633 bonds (distance) P-C4' energy: -70.332 flat angles C4'-P-C4' energy: -79.908 flat angles P-C4'-P energy: -55.294 tors. eta vs tors. theta energy: -106.181 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1157.613838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.613838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.711672 (E_RNA) where: Base-Base interactions energy: -815.461 where: short stacking energy: -335.968 Base-Backbone interact. energy: -1.044 local terms energy: -347.206167 where: bonds (distance) C4'-P energy: -61.382 bonds (distance) P-C4' energy: -62.773 flat angles C4'-P-C4' energy: -72.184 flat angles P-C4'-P energy: -49.922 tors. eta vs tors. theta energy: -100.945 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1125.384639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.384639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.307325 (E_RNA) where: Base-Base interactions energy: -772.754 where: short stacking energy: -329.740 Base-Backbone interact. energy: -1.390 local terms energy: -352.163609 where: bonds (distance) C4'-P energy: -57.965 bonds (distance) P-C4' energy: -73.463 flat angles C4'-P-C4' energy: -74.427 flat angles P-C4'-P energy: -50.099 tors. eta vs tors. theta energy: -96.209 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -995.722230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.722230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.937479 (E_RNA) where: Base-Base interactions energy: -687.342 where: short stacking energy: -282.735 Base-Backbone interact. energy: -0.701 local terms energy: -308.893989 where: bonds (distance) C4'-P energy: -72.035 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -63.781 flat angles P-C4'-P energy: -41.267 tors. eta vs tors. theta energy: -78.919 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. 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: -976.292319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.292319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.608924 (E_RNA) where: Base-Base interactions energy: -651.596 where: short stacking energy: -287.267 Base-Backbone interact. energy: -1.109 local terms energy: -323.903669 where: bonds (distance) C4'-P energy: -59.660 bonds (distance) P-C4' energy: -60.490 flat angles C4'-P-C4' energy: -68.860 flat angles P-C4'-P energy: -48.245 tors. eta vs tors. theta energy: -86.649 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -892.343096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.343096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.797523 (E_RNA) where: Base-Base interactions energy: -594.183 where: short stacking energy: -224.564 Base-Backbone interact. energy: -1.002 local terms energy: -298.612372 where: bonds (distance) C4'-P energy: -56.611 bonds (distance) P-C4' energy: -75.589 flat angles C4'-P-C4' energy: -73.873 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -57.228 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -924.271618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.271618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.921198 (E_RNA) where: Base-Base interactions energy: -620.124 where: short stacking energy: -267.317 Base-Backbone interact. energy: -2.436 local terms energy: -302.361821 where: bonds (distance) C4'-P energy: -57.442 bonds (distance) P-C4' energy: -67.990 flat angles C4'-P-C4' energy: -60.099 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -74.704 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -842.246823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.246823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.268485 (E_RNA) where: Base-Base interactions energy: -568.788 where: short stacking energy: -246.630 Base-Backbone interact. energy: -2.995 local terms energy: -272.485239 where: bonds (distance) C4'-P energy: -61.793 bonds (distance) P-C4' energy: -57.087 flat angles C4'-P-C4' energy: -71.052 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -56.822 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -735.710693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.710693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.417683 (E_RNA) where: Base-Base interactions energy: -473.978 where: short stacking energy: -208.290 Base-Backbone interact. energy: 0.180 local terms energy: -264.620428 where: bonds (distance) C4'-P energy: -53.598 bonds (distance) P-C4' energy: -65.270 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -47.687 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 2.707 (S_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: 377 Temperature: 1.350000 Total energy: -741.864278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.864278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.350957 (E_RNA) where: Base-Base interactions energy: -495.186 where: short stacking energy: -195.033 Base-Backbone interact. energy: -0.640 local terms energy: -249.524747 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -52.463 flat angles C4'-P-C4' energy: -63.643 flat angles P-C4'-P energy: -42.027 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1236.794244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.794244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.351109 (E_RNA) where: Base-Base interactions energy: -857.764 where: short stacking energy: -356.292 Base-Backbone interact. energy: -2.530 local terms energy: -379.056657 where: bonds (distance) C4'-P energy: -69.079 bonds (distance) P-C4' energy: -74.254 flat angles C4'-P-C4' energy: -79.640 flat angles P-C4'-P energy: -51.868 tors. eta vs tors. theta energy: -104.216 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1167.650920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.650920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.539847 (E_RNA) where: Base-Base interactions energy: -806.365 where: short stacking energy: -344.657 Base-Backbone interact. energy: -0.241 local terms energy: -366.934061 where: bonds (distance) C4'-P energy: -60.628 bonds (distance) P-C4' energy: -74.416 flat angles C4'-P-C4' energy: -82.094 flat angles P-C4'-P energy: -51.301 tors. eta vs tors. theta energy: -98.496 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1108.836206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.836206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.143286 (E_RNA) where: Base-Base interactions energy: -763.967 where: short stacking energy: -310.809 Base-Backbone interact. energy: 3.713 local terms energy: -349.889781 where: bonds (distance) C4'-P energy: -68.284 bonds (distance) P-C4' energy: -69.379 flat angles C4'-P-C4' energy: -60.277 flat angles P-C4'-P energy: -59.427 tors. eta vs tors. theta energy: -92.522 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -995.723981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.723981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.426605 (E_RNA) where: Base-Base interactions energy: -653.307 where: short stacking energy: -275.853 Base-Backbone interact. energy: -1.059 local terms energy: -343.060475 where: bonds (distance) C4'-P energy: -64.280 bonds (distance) P-C4' energy: -75.069 flat angles C4'-P-C4' energy: -79.030 flat angles P-C4'-P energy: -49.892 tors. eta vs tors. theta energy: -74.789 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -961.636892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.636892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.143943 (E_RNA) where: Base-Base interactions energy: -659.025 where: short stacking energy: -294.958 Base-Backbone interact. energy: -1.215 local terms energy: -301.904040 where: bonds (distance) C4'-P energy: -53.714 bonds (distance) P-C4' energy: -57.870 flat angles C4'-P-C4' energy: -69.088 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -81.155 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -880.886945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.886945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.327410 (E_RNA) where: Base-Base interactions energy: -611.558 where: short stacking energy: -255.946 Base-Backbone interact. energy: -1.541 local terms energy: -270.228386 where: bonds (distance) C4'-P energy: -57.502 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -59.649 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -72.218 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -878.482261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.482261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.941851 (E_RNA) where: Base-Base interactions energy: -583.062 where: short stacking energy: -244.396 Base-Backbone interact. energy: -2.976 local terms energy: -292.903606 where: bonds (distance) C4'-P energy: -63.948 bonds (distance) P-C4' energy: -58.986 flat angles C4'-P-C4' energy: -65.686 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -68.361 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -829.459272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.459272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.413847 (E_RNA) where: Base-Base interactions energy: -532.519 where: short stacking energy: -221.023 Base-Backbone interact. energy: 1.213 local terms energy: -299.107156 where: bonds (distance) C4'-P energy: -63.781 bonds (distance) P-C4' energy: -75.223 flat angles C4'-P-C4' energy: -57.434 flat angles P-C4'-P energy: -40.814 tors. eta vs tors. theta energy: -61.855 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -789.750903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.750903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.893263 (E_RNA) where: Base-Base interactions energy: -538.686 where: short stacking energy: -217.207 Base-Backbone interact. energy: -2.895 local terms energy: -250.312844 where: bonds (distance) C4'-P energy: -54.604 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -60.354 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -739.071577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.071577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.208691 (E_RNA) where: Base-Base interactions energy: -482.140 where: short stacking energy: -193.838 Base-Backbone interact. energy: -0.756 local terms energy: -257.312856 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -65.243 flat angles C4'-P-C4' energy: -58.829 flat angles P-C4'-P energy: -41.931 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1239.551692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.551692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.494401 (E_RNA) where: Base-Base interactions energy: -863.420 where: short stacking energy: -374.337 Base-Backbone interact. energy: -1.844 local terms energy: -377.230173 where: bonds (distance) C4'-P energy: -56.969 bonds (distance) P-C4' energy: -72.527 flat angles C4'-P-C4' energy: -73.555 flat angles P-C4'-P energy: -57.636 tors. eta vs tors. theta energy: -116.543 Dist. restrs. and SS energy: 2.943 (S_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: 379 Temperature: 0.950000 Total energy: -1181.809721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.809721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.328675 (E_RNA) where: Base-Base interactions energy: -819.551 where: short stacking energy: -351.662 Base-Backbone interact. energy: -0.002 local terms energy: -368.775688 where: bonds (distance) C4'-P energy: -66.092 bonds (distance) P-C4' energy: -71.604 flat angles C4'-P-C4' energy: -78.162 flat angles P-C4'-P energy: -51.263 tors. eta vs tors. theta energy: -101.654 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1114.802055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.802055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.780612 (E_RNA) where: Base-Base interactions energy: -766.838 where: short stacking energy: -331.826 Base-Backbone interact. energy: 1.340 local terms energy: -350.282346 where: bonds (distance) C4'-P energy: -68.268 bonds (distance) P-C4' energy: -56.004 flat angles C4'-P-C4' energy: -79.885 flat angles P-C4'-P energy: -51.250 tors. eta vs tors. theta energy: -94.876 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -998.150777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.150777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.811908 (E_RNA) where: Base-Base interactions energy: -658.290 where: short stacking energy: -296.974 Base-Backbone interact. energy: -0.177 local terms energy: -341.344979 where: bonds (distance) C4'-P energy: -62.961 bonds (distance) P-C4' energy: -68.699 flat angles C4'-P-C4' energy: -67.684 flat angles P-C4'-P energy: -54.567 tors. eta vs tors. theta energy: -87.434 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -979.844429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.844429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.166137 (E_RNA) where: Base-Base interactions energy: -657.946 where: short stacking energy: -297.919 Base-Backbone interact. energy: 0.507 local terms energy: -325.727278 where: bonds (distance) C4'-P energy: -63.442 bonds (distance) P-C4' energy: -61.885 flat angles C4'-P-C4' energy: -66.283 flat angles P-C4'-P energy: -53.501 tors. eta vs tors. theta energy: -80.617 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -864.273511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.273511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.493367 (E_RNA) where: Base-Base interactions energy: -577.900 where: short stacking energy: -235.126 Base-Backbone interact. energy: -1.581 local terms energy: -287.011679 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -62.771 flat angles C4'-P-C4' energy: -67.050 flat angles P-C4'-P energy: -54.388 tors. eta vs tors. theta energy: -55.765 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -844.584860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.584860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.382631 (E_RNA) where: Base-Base interactions energy: -557.505 where: short stacking energy: -234.109 Base-Backbone interact. energy: 2.569 local terms energy: -290.446674 where: bonds (distance) C4'-P energy: -60.026 bonds (distance) P-C4' energy: -64.100 flat angles C4'-P-C4' energy: -69.134 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -57.709 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -818.751212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.751212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.015202 (E_RNA) where: Base-Base interactions energy: -547.514 where: short stacking energy: -221.233 Base-Backbone interact. energy: 1.395 local terms energy: -276.896367 where: bonds (distance) C4'-P energy: -64.095 bonds (distance) P-C4' energy: -58.071 flat angles C4'-P-C4' energy: -57.768 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -59.934 Dist. restrs. and SS energy: 4.264 (S_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: 379 Temperature: 1.300000 Total energy: -772.796678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.796678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.725525 (E_RNA) where: Base-Base interactions energy: -512.141 where: short stacking energy: -214.162 Base-Backbone interact. energy: -1.070 local terms energy: -260.514123 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -62.549 flat angles P-C4'-P energy: -48.793 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -731.289602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.289602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.585336 (E_RNA) where: Base-Base interactions energy: -513.866 where: short stacking energy: -192.754 Base-Backbone interact. energy: 0.648 local terms energy: -222.366918 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -59.097 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1233.916813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.916813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.701465 (E_RNA) where: Base-Base interactions energy: -874.356 where: short stacking energy: -368.706 Base-Backbone interact. energy: -0.870 local terms energy: -362.475730 where: bonds (distance) C4'-P energy: -57.113 bonds (distance) P-C4' energy: -61.182 flat angles C4'-P-C4' energy: -81.411 flat angles P-C4'-P energy: -50.412 tors. eta vs tors. theta energy: -112.358 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1169.675438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.675438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.069461 (E_RNA) where: Base-Base interactions energy: -825.121 where: short stacking energy: -331.188 Base-Backbone interact. energy: 0.024 local terms energy: -349.972541 where: bonds (distance) C4'-P energy: -67.637 bonds (distance) P-C4' energy: -59.956 flat angles C4'-P-C4' energy: -72.509 flat angles P-C4'-P energy: -49.106 tors. eta vs tors. theta energy: -100.765 Dist. restrs. and SS energy: 5.394 (S_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: 380 Temperature: 1.000000 Total energy: -1131.403648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.403648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.354238 (E_RNA) where: Base-Base interactions energy: -777.029 where: short stacking energy: -346.161 Base-Backbone interact. energy: -1.394 local terms energy: -353.930483 where: bonds (distance) C4'-P energy: -69.717 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -74.658 flat angles P-C4'-P energy: -55.868 tors. eta vs tors. theta energy: -102.036 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -981.049447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.049447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.226019 (E_RNA) where: Base-Base interactions energy: -661.678 where: short stacking energy: -301.247 Base-Backbone interact. energy: -0.656 local terms energy: -319.892431 where: bonds (distance) C4'-P energy: -58.079 bonds (distance) P-C4' energy: -69.511 flat angles C4'-P-C4' energy: -69.790 flat angles P-C4'-P energy: -46.651 tors. eta vs tors. theta energy: -75.861 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -986.612042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.612042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.105543 (E_RNA) where: Base-Base interactions energy: -653.769 where: short stacking energy: -297.925 Base-Backbone interact. energy: 2.660 local terms energy: -337.996993 where: bonds (distance) C4'-P energy: -67.923 bonds (distance) P-C4' energy: -60.199 flat angles C4'-P-C4' energy: -75.153 flat angles P-C4'-P energy: -52.852 tors. eta vs tors. theta energy: -81.870 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -891.107869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.107869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.379313 (E_RNA) where: Base-Base interactions energy: -625.828 where: short stacking energy: -257.241 Base-Backbone interact. energy: -2.322 local terms energy: -264.229638 where: bonds (distance) C4'-P energy: -56.298 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -43.713 tors. eta vs tors. theta energy: -65.982 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -851.796043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.796043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.658136 (E_RNA) where: Base-Base interactions energy: -582.675 where: short stacking energy: -252.324 Base-Backbone interact. energy: -1.079 local terms energy: -269.904072 where: bonds (distance) C4'-P energy: -56.770 bonds (distance) P-C4' energy: -58.880 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -48.810 tors. eta vs tors. theta energy: -56.281 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -793.529353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.529353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.506218 (E_RNA) where: Base-Base interactions energy: -524.430 where: short stacking energy: -208.893 Base-Backbone interact. energy: -1.110 local terms energy: -268.965973 where: bonds (distance) C4'-P energy: -59.716 bonds (distance) P-C4' energy: -68.539 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -59.868 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -748.459458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.459458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.037719 (E_RNA) where: Base-Base interactions energy: -490.757 where: short stacking energy: -208.436 Base-Backbone interact. energy: 2.963 local terms energy: -263.244615 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -55.336 flat angles C4'-P-C4' energy: -66.021 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -53.202 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -762.216041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.216041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.312497 (E_RNA) where: Base-Base interactions energy: -512.251 where: short stacking energy: -220.087 Base-Backbone interact. energy: -0.219 local terms energy: -250.842462 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -60.157 flat angles P-C4'-P energy: -41.846 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1223.030238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.030238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.428639 (E_RNA) where: Base-Base interactions energy: -854.915 where: short stacking energy: -350.834 Base-Backbone interact. energy: 2.280 local terms energy: -376.793481 where: bonds (distance) C4'-P energy: -69.884 bonds (distance) P-C4' energy: -77.089 flat angles C4'-P-C4' energy: -76.819 flat angles P-C4'-P energy: -46.470 tors. eta vs tors. theta energy: -106.532 Dist. restrs. and SS energy: 6.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1168.284276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.284276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.129380 (E_RNA) where: Base-Base interactions energy: -787.889 where: short stacking energy: -313.099 Base-Backbone interact. energy: -3.208 local terms energy: -381.032363 where: bonds (distance) C4'-P energy: -71.353 bonds (distance) P-C4' energy: -76.336 flat angles C4'-P-C4' energy: -78.867 flat angles P-C4'-P energy: -53.834 tors. eta vs tors. theta energy: -100.643 Dist. restrs. and SS energy: 3.845 (S_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: 381 Temperature: 1.000000 Total energy: -1117.986146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.986146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.953006 (E_RNA) where: Base-Base interactions energy: -763.204 where: short stacking energy: -340.409 Base-Backbone interact. energy: -0.897 local terms energy: -357.852057 where: bonds (distance) C4'-P energy: -57.258 bonds (distance) P-C4' energy: -67.289 flat angles C4'-P-C4' energy: -79.551 flat angles P-C4'-P energy: -52.839 tors. eta vs tors. theta energy: -100.915 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -975.197661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.197661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.432652 (E_RNA) where: Base-Base interactions energy: -645.387 where: short stacking energy: -289.526 Base-Backbone interact. energy: -1.103 local terms energy: -329.942631 where: bonds (distance) C4'-P energy: -61.088 bonds (distance) P-C4' energy: -65.510 flat angles C4'-P-C4' energy: -68.793 flat angles P-C4'-P energy: -55.187 tors. eta vs tors. theta energy: -79.364 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -964.687044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.687044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.821521 (E_RNA) where: Base-Base interactions energy: -635.533 where: short stacking energy: -282.942 Base-Backbone interact. energy: 0.276 local terms energy: -333.564543 where: bonds (distance) C4'-P energy: -69.473 bonds (distance) P-C4' energy: -65.157 flat angles C4'-P-C4' energy: -76.225 flat angles P-C4'-P energy: -39.297 tors. eta vs tors. theta energy: -83.412 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -878.813518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.813518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.824255 (E_RNA) where: Base-Base interactions energy: -584.332 where: short stacking energy: -254.453 Base-Backbone interact. energy: -0.922 local terms energy: -294.570313 where: bonds (distance) C4'-P energy: -63.679 bonds (distance) P-C4' energy: -62.705 flat angles C4'-P-C4' energy: -63.272 flat angles P-C4'-P energy: -41.954 tors. eta vs tors. theta energy: -62.959 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -879.187532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.187532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.792234 (E_RNA) where: Base-Base interactions energy: -584.273 where: short stacking energy: -252.975 Base-Backbone interact. energy: -0.858 local terms energy: -295.662174 where: bonds (distance) C4'-P energy: -65.350 bonds (distance) P-C4' energy: -60.848 flat angles C4'-P-C4' energy: -66.632 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -69.313 Dist. restrs. and SS energy: 1.605 (S_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: 381 Temperature: 1.250000 Total energy: -808.623536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.623536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.471435 (E_RNA) where: Base-Base interactions energy: -535.301 where: short stacking energy: -220.704 Base-Backbone interact. energy: -0.261 local terms energy: -274.909086 where: bonds (distance) C4'-P energy: -59.482 bonds (distance) P-C4' energy: -62.995 flat angles C4'-P-C4' energy: -57.285 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -62.395 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -785.126713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.126713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.862917 (E_RNA) where: Base-Base interactions energy: -515.628 where: short stacking energy: -201.433 Base-Backbone interact. energy: -1.338 local terms energy: -271.896573 where: bonds (distance) C4'-P energy: -57.249 bonds (distance) P-C4' energy: -58.059 flat angles C4'-P-C4' energy: -58.135 flat angles P-C4'-P energy: -49.120 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 3.736 (S_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: 381 Temperature: 1.350000 Total energy: -777.602593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.602593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.993355 (E_RNA) where: Base-Base interactions energy: -511.378 where: short stacking energy: -229.324 Base-Backbone interact. energy: -0.448 local terms energy: -267.167948 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -63.211 flat angles C4'-P-C4' energy: -71.861 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -59.020 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1253.880023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.880023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.089172 (E_RNA) where: Base-Base interactions energy: -882.812 where: short stacking energy: -349.971 Base-Backbone interact. energy: 1.755 local terms energy: -374.032470 where: bonds (distance) C4'-P energy: -64.308 bonds (distance) P-C4' energy: -66.488 flat angles C4'-P-C4' energy: -78.706 flat angles P-C4'-P energy: -55.044 tors. eta vs tors. theta energy: -109.488 Dist. restrs. and SS energy: 1.209 (S_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: 382 Temperature: 0.950000 Total energy: -1141.755870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.755870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.964161 (E_RNA) where: Base-Base interactions energy: -786.603 where: short stacking energy: -333.671 Base-Backbone interact. energy: -0.409 local terms energy: -358.952382 where: bonds (distance) C4'-P energy: -73.178 bonds (distance) P-C4' energy: -67.999 flat angles C4'-P-C4' energy: -71.028 flat angles P-C4'-P energy: -48.579 tors. eta vs tors. theta energy: -98.169 Dist. restrs. and SS energy: 4.208 (S_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: 382 Temperature: 1.000000 Total energy: -1102.028979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.028979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.399836 (E_RNA) where: Base-Base interactions energy: -763.110 where: short stacking energy: -317.493 Base-Backbone interact. energy: 1.329 local terms energy: -345.618826 where: bonds (distance) C4'-P energy: -69.335 bonds (distance) P-C4' energy: -61.563 flat angles C4'-P-C4' energy: -77.468 flat angles P-C4'-P energy: -50.005 tors. eta vs tors. theta energy: -87.249 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -981.157980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.157980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.415358 (E_RNA) where: Base-Base interactions energy: -658.381 where: short stacking energy: -297.868 Base-Backbone interact. energy: -0.163 local terms energy: -322.871195 where: bonds (distance) C4'-P energy: -62.183 bonds (distance) P-C4' energy: -65.834 flat angles C4'-P-C4' energy: -65.467 flat angles P-C4'-P energy: -49.321 tors. eta vs tors. theta energy: -80.066 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -977.958917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.958917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.356734 (E_RNA) where: Base-Base interactions energy: -645.403 where: short stacking energy: -259.277 Base-Backbone interact. energy: -2.442 local terms energy: -332.511202 where: bonds (distance) C4'-P energy: -71.810 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -81.313 flat angles P-C4'-P energy: -50.390 tors. eta vs tors. theta energy: -76.545 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -858.006580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.006580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.348278 (E_RNA) where: Base-Base interactions energy: -550.294 where: short stacking energy: -241.625 Base-Backbone interact. energy: -0.965 local terms energy: -310.089010 where: bonds (distance) C4'-P energy: -70.560 bonds (distance) P-C4' energy: -57.778 flat angles C4'-P-C4' energy: -67.450 flat angles P-C4'-P energy: -49.572 tors. eta vs tors. theta energy: -64.729 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -891.687865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.687865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.971270 (E_RNA) where: Base-Base interactions energy: -602.111 where: short stacking energy: -266.895 Base-Backbone interact. energy: -1.252 local terms energy: -289.608248 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -61.559 flat angles C4'-P-C4' energy: -71.780 flat angles P-C4'-P energy: -42.542 tors. eta vs tors. theta energy: -68.997 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -828.555924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.555924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.446693 (E_RNA) where: Base-Base interactions energy: -560.491 where: short stacking energy: -228.505 Base-Backbone interact. energy: -3.646 local terms energy: -270.309727 where: bonds (distance) C4'-P energy: -58.824 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -64.601 flat angles P-C4'-P energy: -43.908 tors. eta vs tors. theta energy: -52.938 Dist. restrs. and SS energy: 5.891 (S_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: 382 Temperature: 1.300000 Total energy: -752.825980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.825980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.065829 (E_RNA) where: Base-Base interactions energy: -489.536 where: short stacking energy: -201.542 Base-Backbone interact. energy: -0.423 local terms energy: -266.107197 where: bonds (distance) C4'-P energy: -58.607 bonds (distance) P-C4' energy: -58.331 flat angles C4'-P-C4' energy: -62.230 flat angles P-C4'-P energy: -47.621 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -756.221427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.221427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.314039 (E_RNA) where: Base-Base interactions energy: -512.391 where: short stacking energy: -220.438 Base-Backbone interact. energy: 1.851 local terms energy: -249.773616 where: bonds (distance) C4'-P energy: -55.586 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1251.248814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.248814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.191002 (E_RNA) where: Base-Base interactions energy: -868.754 where: short stacking energy: -351.882 Base-Backbone interact. energy: 1.096 local terms energy: -384.532607 where: bonds (distance) C4'-P energy: -73.029 bonds (distance) P-C4' energy: -70.450 flat angles C4'-P-C4' energy: -75.806 flat angles P-C4'-P energy: -50.350 tors. eta vs tors. theta energy: -114.897 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1150.373651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.373651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.254122 (E_RNA) where: Base-Base interactions energy: -796.424 where: short stacking energy: -332.019 Base-Backbone interact. energy: 1.323 local terms energy: -359.153561 where: bonds (distance) C4'-P energy: -66.480 bonds (distance) P-C4' energy: -69.556 flat angles C4'-P-C4' energy: -78.978 flat angles P-C4'-P energy: -49.919 tors. eta vs tors. theta energy: -94.221 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1116.630140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.630140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.149711 (E_RNA) where: Base-Base interactions energy: -791.684 where: short stacking energy: -328.149 Base-Backbone interact. energy: 6.407 local terms energy: -335.872892 where: bonds (distance) C4'-P energy: -65.692 bonds (distance) P-C4' energy: -58.819 flat angles C4'-P-C4' energy: -62.513 flat angles P-C4'-P energy: -49.870 tors. eta vs tors. theta energy: -98.980 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -981.153614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.153614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.778686 (E_RNA) where: Base-Base interactions energy: -649.009 where: short stacking energy: -286.139 Base-Backbone interact. energy: -0.831 local terms energy: -332.938758 where: bonds (distance) C4'-P energy: -66.340 bonds (distance) P-C4' energy: -70.896 flat angles C4'-P-C4' energy: -74.693 flat angles P-C4'-P energy: -46.073 tors. eta vs tors. theta energy: -74.937 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -988.578812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.578812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.127322 (E_RNA) where: Base-Base interactions energy: -658.784 where: short stacking energy: -296.729 Base-Backbone interact. energy: 0.204 local terms energy: -332.547394 where: bonds (distance) C4'-P energy: -67.314 bonds (distance) P-C4' energy: -58.600 flat angles C4'-P-C4' energy: -68.990 flat angles P-C4'-P energy: -46.525 tors. eta vs tors. theta energy: -91.118 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -864.624568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.624568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.490178 (E_RNA) where: Base-Base interactions energy: -582.467 where: short stacking energy: -256.458 Base-Backbone interact. energy: -0.134 local terms energy: -282.889231 where: bonds (distance) C4'-P energy: -51.879 bonds (distance) P-C4' energy: -57.511 flat angles C4'-P-C4' energy: -61.722 flat angles P-C4'-P energy: -50.776 tors. eta vs tors. theta energy: -61.001 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -832.226509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.226509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.323366 (E_RNA) where: Base-Base interactions energy: -566.536 where: short stacking energy: -246.755 Base-Backbone interact. energy: 1.964 local terms energy: -269.751276 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -65.608 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -60.396 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -786.198869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.198869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.053026 (E_RNA) where: Base-Base interactions energy: -554.134 where: short stacking energy: -226.615 Base-Backbone interact. energy: 6.182 local terms energy: -244.100829 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -61.617 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -57.469 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -786.542671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.542671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.164430 (E_RNA) where: Base-Base interactions energy: -543.812 where: short stacking energy: -218.042 Base-Backbone interact. energy: 2.288 local terms energy: -251.640092 where: bonds (distance) C4'-P energy: -49.948 bonds (distance) P-C4' energy: -54.197 flat angles C4'-P-C4' energy: -58.064 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -53.625 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -701.010006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.010006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.704576 (E_RNA) where: Base-Base interactions energy: -469.944 where: short stacking energy: -192.599 Base-Backbone interact. energy: 0.168 local terms energy: -234.928617 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -65.689 flat angles C4'-P-C4' energy: -57.435 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1247.663910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.663910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.026531 (E_RNA) where: Base-Base interactions energy: -869.666 where: short stacking energy: -357.901 Base-Backbone interact. energy: -1.674 local terms energy: -376.686783 where: bonds (distance) C4'-P energy: -73.650 bonds (distance) P-C4' energy: -70.698 flat angles C4'-P-C4' energy: -74.497 flat angles P-C4'-P energy: -53.598 tors. eta vs tors. theta energy: -104.244 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1146.138046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.138046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.262329 (E_RNA) where: Base-Base interactions energy: -780.084 where: short stacking energy: -329.964 Base-Backbone interact. energy: -2.169 local terms energy: -367.009047 where: bonds (distance) C4'-P energy: -71.150 bonds (distance) P-C4' energy: -68.284 flat angles C4'-P-C4' energy: -74.442 flat angles P-C4'-P energy: -53.951 tors. eta vs tors. theta energy: -99.182 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1124.382267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.382267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.505489 (E_RNA) where: Base-Base interactions energy: -774.214 where: short stacking energy: -311.831 Base-Backbone interact. energy: -0.694 local terms energy: -353.597008 where: bonds (distance) C4'-P energy: -61.914 bonds (distance) P-C4' energy: -66.333 flat angles C4'-P-C4' energy: -72.952 flat angles P-C4'-P energy: -57.506 tors. eta vs tors. theta energy: -94.891 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1004.143991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.143991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.614298 (E_RNA) where: Base-Base interactions energy: -684.932 where: short stacking energy: -315.658 Base-Backbone interact. energy: -1.900 local terms energy: -317.782095 where: bonds (distance) C4'-P energy: -61.101 bonds (distance) P-C4' energy: -59.592 flat angles C4'-P-C4' energy: -69.771 flat angles P-C4'-P energy: -42.367 tors. eta vs tors. theta energy: -84.952 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -958.212653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.212653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.653100 (E_RNA) where: Base-Base interactions energy: -633.508 where: short stacking energy: -280.018 Base-Backbone interact. energy: -0.067 local terms energy: -330.078521 where: bonds (distance) C4'-P energy: -66.373 bonds (distance) P-C4' energy: -75.745 flat angles C4'-P-C4' energy: -69.015 flat angles P-C4'-P energy: -52.969 tors. eta vs tors. theta energy: -65.976 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -877.734168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.734168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.851145 (E_RNA) where: Base-Base interactions energy: -587.764 where: short stacking energy: -250.525 Base-Backbone interact. energy: -1.721 local terms energy: -290.366943 where: bonds (distance) C4'-P energy: -56.226 bonds (distance) P-C4' energy: -62.453 flat angles C4'-P-C4' energy: -59.982 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -67.382 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -897.722478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.722478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.786140 (E_RNA) where: Base-Base interactions energy: -619.795 where: short stacking energy: -261.591 Base-Backbone interact. energy: -0.697 local terms energy: -278.293700 where: bonds (distance) C4'-P energy: -55.870 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -62.036 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -74.616 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -798.549691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.549691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.178066 (E_RNA) where: Base-Base interactions energy: -533.965 where: short stacking energy: -243.228 Base-Backbone interact. energy: -1.493 local terms energy: -264.720371 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -65.807 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -59.834 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -811.840694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.840694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.264890 (E_RNA) where: Base-Base interactions energy: -549.934 where: short stacking energy: -229.934 Base-Backbone interact. energy: 0.592 local terms energy: -262.923023 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -56.902 flat angles C4'-P-C4' energy: -58.347 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -55.015 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -708.968663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.968663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.118101 (E_RNA) where: Base-Base interactions energy: -490.867 where: short stacking energy: -204.625 Base-Backbone interact. energy: -0.066 local terms energy: -219.185702 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -46.972 tors. eta vs tors. theta energy: -30.354 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1250.362978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.362978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.392798 (E_RNA) where: Base-Base interactions energy: -877.265 where: short stacking energy: -361.412 Base-Backbone interact. energy: -2.139 local terms energy: -371.989580 where: bonds (distance) C4'-P energy: -68.639 bonds (distance) P-C4' energy: -64.604 flat angles C4'-P-C4' energy: -79.313 flat angles P-C4'-P energy: -52.986 tors. eta vs tors. theta energy: -106.447 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1148.681878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.681878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.010180 (E_RNA) where: Base-Base interactions energy: -804.864 where: short stacking energy: -345.286 Base-Backbone interact. energy: 0.012 local terms energy: -348.157887 where: bonds (distance) C4'-P energy: -63.933 bonds (distance) P-C4' energy: -69.856 flat angles C4'-P-C4' energy: -74.853 flat angles P-C4'-P energy: -43.647 tors. eta vs tors. theta energy: -95.870 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1141.231135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.231135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.431127 (E_RNA) where: Base-Base interactions energy: -798.121 where: short stacking energy: -321.183 Base-Backbone interact. energy: -0.127 local terms energy: -349.183244 where: bonds (distance) C4'-P energy: -70.104 bonds (distance) P-C4' energy: -61.592 flat angles C4'-P-C4' energy: -69.291 flat angles P-C4'-P energy: -52.038 tors. eta vs tors. theta energy: -96.159 Dist. restrs. and SS energy: 6.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1044.337149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.337149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.142493 (E_RNA) where: Base-Base interactions energy: -696.905 where: short stacking energy: -308.907 Base-Backbone interact. energy: 0.446 local terms energy: -350.684219 where: bonds (distance) C4'-P energy: -62.714 bonds (distance) P-C4' energy: -67.608 flat angles C4'-P-C4' energy: -80.716 flat angles P-C4'-P energy: -54.589 tors. eta vs tors. theta energy: -85.057 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -964.601188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.601188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.085798 (E_RNA) where: Base-Base interactions energy: -672.825 where: short stacking energy: -287.803 Base-Backbone interact. energy: -1.056 local terms energy: -291.205341 where: bonds (distance) C4'-P energy: -57.560 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -72.979 flat angles P-C4'-P energy: -41.003 tors. eta vs tors. theta energy: -73.179 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -929.390375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.390375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.844162 (E_RNA) where: Base-Base interactions energy: -636.624 where: short stacking energy: -267.039 Base-Backbone interact. energy: -0.227 local terms energy: -293.993154 where: bonds (distance) C4'-P energy: -63.015 bonds (distance) P-C4' energy: -53.141 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -48.243 tors. eta vs tors. theta energy: -72.525 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -859.340150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.340150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.954240 (E_RNA) where: Base-Base interactions energy: -573.684 where: short stacking energy: -229.598 Base-Backbone interact. energy: 4.633 local terms energy: -297.903411 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -59.134 flat angles C4'-P-C4' energy: -70.209 flat angles P-C4'-P energy: -50.042 tors. eta vs tors. theta energy: -68.616 Dist. restrs. and SS energy: 7.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -849.377687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.377687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.097528 (E_RNA) where: Base-Base interactions energy: -561.519 where: short stacking energy: -250.356 Base-Backbone interact. energy: -0.356 local terms energy: -294.222620 where: bonds (distance) C4'-P energy: -56.859 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -69.237 flat angles P-C4'-P energy: -42.493 tors. eta vs tors. theta energy: -72.100 Dist. restrs. and SS energy: 6.720 (S_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: 385 Temperature: 1.300000 Total energy: -796.563832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.563832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.978442 (E_RNA) where: Base-Base interactions energy: -521.702 where: short stacking energy: -229.569 Base-Backbone interact. energy: 4.578 local terms energy: -283.854597 where: bonds (distance) C4'-P energy: -54.513 bonds (distance) P-C4' energy: -64.559 flat angles C4'-P-C4' energy: -74.577 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -686.246803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.246803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.060241 (E_RNA) where: Base-Base interactions energy: -430.147 where: short stacking energy: -175.063 Base-Backbone interact. energy: 0.290 local terms energy: -261.203217 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -57.934 flat angles C4'-P-C4' energy: -67.344 flat angles P-C4'-P energy: -45.411 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 4.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1238.375935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.375935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.532336 (E_RNA) where: Base-Base interactions energy: -861.426 where: short stacking energy: -357.082 Base-Backbone interact. energy: -1.390 local terms energy: -376.716618 where: bonds (distance) C4'-P energy: -72.075 bonds (distance) P-C4' energy: -70.157 flat angles C4'-P-C4' energy: -74.986 flat angles P-C4'-P energy: -54.914 tors. eta vs tors. theta energy: -104.585 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1170.675843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.675843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.010512 (E_RNA) where: Base-Base interactions energy: -828.453 where: short stacking energy: -321.924 Base-Backbone interact. energy: -0.955 local terms energy: -342.602964 where: bonds (distance) C4'-P energy: -55.957 bonds (distance) P-C4' energy: -63.775 flat angles C4'-P-C4' energy: -77.308 flat angles P-C4'-P energy: -51.723 tors. eta vs tors. theta energy: -93.839 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1153.537450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.537450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.222918 (E_RNA) where: Base-Base interactions energy: -818.620 where: short stacking energy: -330.406 Base-Backbone interact. energy: 0.633 local terms energy: -340.236506 where: bonds (distance) C4'-P energy: -59.386 bonds (distance) P-C4' energy: -61.190 flat angles C4'-P-C4' energy: -73.559 flat angles P-C4'-P energy: -45.594 tors. eta vs tors. theta energy: -100.507 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -998.491574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.491574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.545565 (E_RNA) where: Base-Base interactions energy: -672.817 where: short stacking energy: -306.913 Base-Backbone interact. energy: 4.588 local terms energy: -335.316447 where: bonds (distance) C4'-P energy: -66.402 bonds (distance) P-C4' energy: -64.937 flat angles C4'-P-C4' energy: -71.282 flat angles P-C4'-P energy: -47.277 tors. eta vs tors. theta energy: -85.419 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -950.481483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.481483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.127025 (E_RNA) where: Base-Base interactions energy: -656.648 where: short stacking energy: -298.195 Base-Backbone interact. energy: 0.623 local terms energy: -296.102324 where: bonds (distance) C4'-P energy: -55.617 bonds (distance) P-C4' energy: -64.747 flat angles C4'-P-C4' energy: -59.944 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -83.271 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -917.308341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.308341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.260991 (E_RNA) where: Base-Base interactions energy: -600.020 where: short stacking energy: -260.202 Base-Backbone interact. energy: -0.377 local terms energy: -317.864660 where: bonds (distance) C4'-P energy: -64.093 bonds (distance) P-C4' energy: -67.933 flat angles C4'-P-C4' energy: -68.059 flat angles P-C4'-P energy: -42.981 tors. eta vs tors. theta energy: -74.798 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -875.804474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.804474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.308612 (E_RNA) where: Base-Base interactions energy: -584.235 where: short stacking energy: -255.349 Base-Backbone interact. energy: 3.455 local terms energy: -295.528707 where: bonds (distance) C4'-P energy: -53.429 bonds (distance) P-C4' energy: -61.674 flat angles C4'-P-C4' energy: -62.057 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -76.651 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -809.782090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.782090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.628043 (E_RNA) where: Base-Base interactions energy: -558.459 where: short stacking energy: -225.574 Base-Backbone interact. energy: 1.218 local terms energy: -253.386885 where: bonds (distance) C4'-P energy: -58.127 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -53.852 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -827.366982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.366982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.370475 (E_RNA) where: Base-Base interactions energy: -564.532 where: short stacking energy: -234.598 Base-Backbone interact. energy: -1.881 local terms energy: -263.957761 where: bonds (distance) C4'-P energy: -60.820 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -58.992 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -741.464111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.464111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.124344 (E_RNA) where: Base-Base interactions energy: -491.267 where: short stacking energy: -199.003 Base-Backbone interact. energy: -0.645 local terms energy: -253.211780 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -52.550 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -47.772 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1237.049925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.049925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.638677 (E_RNA) where: Base-Base interactions energy: -858.365 where: short stacking energy: -345.462 Base-Backbone interact. energy: -1.121 local terms energy: -378.152143 where: bonds (distance) C4'-P energy: -76.847 bonds (distance) P-C4' energy: -71.874 flat angles C4'-P-C4' energy: -72.838 flat angles P-C4'-P energy: -51.359 tors. eta vs tors. theta energy: -105.235 Dist. restrs. and SS energy: 0.589 (S_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: 387 Temperature: 0.950000 Total energy: -1168.072322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.072322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.877525 (E_RNA) where: Base-Base interactions energy: -812.962 where: short stacking energy: -327.328 Base-Backbone interact. energy: -1.704 local terms energy: -358.211526 where: bonds (distance) C4'-P energy: -61.342 bonds (distance) P-C4' energy: -63.076 flat angles C4'-P-C4' energy: -80.652 flat angles P-C4'-P energy: -50.920 tors. eta vs tors. theta energy: -102.222 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1136.328872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.328872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.965965 (E_RNA) where: Base-Base interactions energy: -787.512 where: short stacking energy: -332.783 Base-Backbone interact. energy: -1.182 local terms energy: -349.271460 where: bonds (distance) C4'-P energy: -70.322 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -79.786 flat angles P-C4'-P energy: -48.471 tors. eta vs tors. theta energy: -97.381 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1010.090755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.090755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.788831 (E_RNA) where: Base-Base interactions energy: -678.263 where: short stacking energy: -290.458 Base-Backbone interact. energy: 2.111 local terms energy: -335.637214 where: bonds (distance) C4'-P energy: -63.968 bonds (distance) P-C4' energy: -67.116 flat angles C4'-P-C4' energy: -64.622 flat angles P-C4'-P energy: -46.840 tors. eta vs tors. theta energy: -93.091 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -961.797013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.797013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.133166 (E_RNA) where: Base-Base interactions energy: -647.067 where: short stacking energy: -276.511 Base-Backbone interact. energy: -1.343 local terms energy: -314.723052 where: bonds (distance) C4'-P energy: -60.652 bonds (distance) P-C4' energy: -66.685 flat angles C4'-P-C4' energy: -73.118 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -76.165 Dist. restrs. and SS energy: 1.336 (S_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: 387 Temperature: 1.150000 Total energy: -947.705418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.705418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.314242 (E_RNA) where: Base-Base interactions energy: -640.080 where: short stacking energy: -283.327 Base-Backbone interact. energy: -0.520 local terms energy: -310.713511 where: bonds (distance) C4'-P energy: -57.221 bonds (distance) P-C4' energy: -57.876 flat angles C4'-P-C4' energy: -66.397 flat angles P-C4'-P energy: -39.815 tors. eta vs tors. theta energy: -89.405 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -904.754375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.754375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.633945 (E_RNA) where: Base-Base interactions energy: -628.090 where: short stacking energy: -273.620 Base-Backbone interact. energy: 4.079 local terms energy: -283.623541 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -72.087 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -73.764 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -835.983659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.983659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.718430 (E_RNA) where: Base-Base interactions energy: -564.138 where: short stacking energy: -233.553 Base-Backbone interact. energy: -0.834 local terms energy: -274.747171 where: bonds (distance) C4'-P energy: -56.061 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -63.030 flat angles P-C4'-P energy: -47.030 tors. eta vs tors. theta energy: -60.498 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -811.078149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.078149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.136373 (E_RNA) where: Base-Base interactions energy: -548.050 where: short stacking energy: -237.010 Base-Backbone interact. energy: 1.500 local terms energy: -268.586512 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -58.256 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -40.437 tors. eta vs tors. theta energy: -67.190 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -759.496492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.496492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.552565 (E_RNA) where: Base-Base interactions energy: -499.577 where: short stacking energy: -231.321 Base-Backbone interact. energy: 2.191 local terms energy: -266.167058 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -64.741 flat angles C4'-P-C4' energy: -64.660 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1246.541438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.541438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.930955 (E_RNA) where: Base-Base interactions energy: -865.099 where: short stacking energy: -357.767 Base-Backbone interact. energy: -2.164 local terms energy: -380.667162 where: bonds (distance) C4'-P energy: -69.988 bonds (distance) P-C4' energy: -72.208 flat angles C4'-P-C4' energy: -78.330 flat angles P-C4'-P energy: -49.334 tors. eta vs tors. theta energy: -110.807 Dist. restrs. and SS energy: 1.390 (S_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: 388 Temperature: 0.950000 Total energy: -1183.338949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.338949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.034775 (E_RNA) where: Base-Base interactions energy: -823.915 where: short stacking energy: -345.745 Base-Backbone interact. energy: -1.418 local terms energy: -360.701689 where: bonds (distance) C4'-P energy: -70.555 bonds (distance) P-C4' energy: -57.768 flat angles C4'-P-C4' energy: -75.819 flat angles P-C4'-P energy: -58.438 tors. eta vs tors. theta energy: -98.122 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1149.479980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.479980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.959959 (E_RNA) where: Base-Base interactions energy: -808.184 where: short stacking energy: -340.390 Base-Backbone interact. energy: -0.791 local terms energy: -343.985295 where: bonds (distance) C4'-P energy: -64.302 bonds (distance) P-C4' energy: -69.606 flat angles C4'-P-C4' energy: -70.067 flat angles P-C4'-P energy: -46.952 tors. eta vs tors. theta energy: -93.058 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1007.364660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.364660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.343784 (E_RNA) where: Base-Base interactions energy: -695.239 where: short stacking energy: -291.540 Base-Backbone interact. energy: 0.772 local terms energy: -317.876105 where: bonds (distance) C4'-P energy: -66.935 bonds (distance) P-C4' energy: -60.896 flat angles C4'-P-C4' energy: -74.994 flat angles P-C4'-P energy: -39.916 tors. eta vs tors. theta energy: -75.135 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -965.729314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.729314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.722519 (E_RNA) where: Base-Base interactions energy: -646.275 where: short stacking energy: -295.573 Base-Backbone interact. energy: -0.247 local terms energy: -320.200019 where: bonds (distance) C4'-P energy: -64.660 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -74.244 flat angles P-C4'-P energy: -47.915 tors. eta vs tors. theta energy: -86.975 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -907.606500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.606500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.058728 (E_RNA) where: Base-Base interactions energy: -596.333 where: short stacking energy: -254.993 Base-Backbone interact. energy: -1.533 local terms energy: -310.192479 where: bonds (distance) C4'-P energy: -62.452 bonds (distance) P-C4' energy: -73.734 flat angles C4'-P-C4' energy: -63.614 flat angles P-C4'-P energy: -46.783 tors. eta vs tors. theta energy: -63.610 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -889.281042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.281042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.361247 (E_RNA) where: Base-Base interactions energy: -587.127 where: short stacking energy: -265.928 Base-Backbone interact. energy: -3.825 local terms energy: -299.408576 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -61.260 flat angles C4'-P-C4' energy: -69.523 flat angles P-C4'-P energy: -49.750 tors. eta vs tors. theta energy: -68.254 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -839.861671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.861671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.836659 (E_RNA) where: Base-Base interactions energy: -568.759 where: short stacking energy: -247.951 Base-Backbone interact. energy: 0.271 local terms energy: -273.349305 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -59.684 flat angles C4'-P-C4' energy: -58.535 flat angles P-C4'-P energy: -44.130 tors. eta vs tors. theta energy: -61.033 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -857.549248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.549248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.504135 (E_RNA) where: Base-Base interactions energy: -569.177 where: short stacking energy: -246.151 Base-Backbone interact. energy: -1.578 local terms energy: -294.748520 where: bonds (distance) C4'-P energy: -60.011 bonds (distance) P-C4' energy: -60.593 flat angles C4'-P-C4' energy: -63.365 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -68.914 Dist. restrs. and SS energy: 7.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -769.839627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.839627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.265972 (E_RNA) where: Base-Base interactions energy: -522.401 where: short stacking energy: -230.180 Base-Backbone interact. energy: -0.060 local terms energy: -249.805088 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -53.242 flat angles C4'-P-C4' energy: -57.370 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -55.218 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1241.636428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.636428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.471938 (E_RNA) where: Base-Base interactions energy: -866.928 where: short stacking energy: -351.725 Base-Backbone interact. energy: -0.755 local terms energy: -375.788831 where: bonds (distance) C4'-P energy: -69.778 bonds (distance) P-C4' energy: -64.883 flat angles C4'-P-C4' energy: -78.146 flat angles P-C4'-P energy: -54.544 tors. eta vs tors. theta energy: -108.438 Dist. restrs. and SS energy: 1.836 (S_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: 389 Temperature: 0.950000 Total energy: -1161.262317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.262317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.018367 (E_RNA) where: Base-Base interactions energy: -810.627 where: short stacking energy: -348.249 Base-Backbone interact. energy: -1.015 local terms energy: -357.375853 where: bonds (distance) C4'-P energy: -62.142 bonds (distance) P-C4' energy: -57.811 flat angles C4'-P-C4' energy: -83.029 flat angles P-C4'-P energy: -54.221 tors. eta vs tors. theta energy: -100.173 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1128.395270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.395270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.560079 (E_RNA) where: Base-Base interactions energy: -764.618 where: short stacking energy: -342.640 Base-Backbone interact. energy: -0.335 local terms energy: -366.606655 where: bonds (distance) C4'-P energy: -56.503 bonds (distance) P-C4' energy: -76.213 flat angles C4'-P-C4' energy: -78.988 flat angles P-C4'-P energy: -52.672 tors. eta vs tors. theta energy: -102.230 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1022.776202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.776202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.891115 (E_RNA) where: Base-Base interactions energy: -692.010 where: short stacking energy: -307.459 Base-Backbone interact. energy: -1.339 local terms energy: -331.542421 where: bonds (distance) C4'-P energy: -53.258 bonds (distance) P-C4' energy: -64.648 flat angles C4'-P-C4' energy: -81.507 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -93.077 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. 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: -973.497025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.497025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.995328 (E_RNA) where: Base-Base interactions energy: -643.829 where: short stacking energy: -263.527 Base-Backbone interact. energy: -1.480 local terms energy: -329.686270 where: bonds (distance) C4'-P energy: -60.231 bonds (distance) P-C4' energy: -59.506 flat angles C4'-P-C4' energy: -80.680 flat angles P-C4'-P energy: -52.639 tors. eta vs tors. theta energy: -76.630 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -935.433750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.433750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.831193 (E_RNA) where: Base-Base interactions energy: -632.068 where: short stacking energy: -291.776 Base-Backbone interact. energy: -2.435 local terms energy: -301.328473 where: bonds (distance) C4'-P energy: -63.412 bonds (distance) P-C4' energy: -64.156 flat angles C4'-P-C4' energy: -69.751 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -71.356 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -862.949969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.949969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.309389 (E_RNA) where: Base-Base interactions energy: -589.473 where: short stacking energy: -245.610 Base-Backbone interact. energy: -0.472 local terms energy: -274.364277 where: bonds (distance) C4'-P energy: -59.733 bonds (distance) P-C4' energy: -60.049 flat angles C4'-P-C4' energy: -58.547 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -62.270 Dist. restrs. and SS energy: 1.359 (S_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: 389 Temperature: 1.250000 Total energy: -842.331627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.331627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.357275 (E_RNA) where: Base-Base interactions energy: -556.145 where: short stacking energy: -240.709 Base-Backbone interact. energy: -0.961 local terms energy: -288.251023 where: bonds (distance) C4'-P energy: -61.763 bonds (distance) P-C4' energy: -62.698 flat angles C4'-P-C4' energy: -57.074 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -57.162 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -820.322104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.322104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.835212 (E_RNA) where: Base-Base interactions energy: -565.015 where: short stacking energy: -244.448 Base-Backbone interact. energy: -1.371 local terms energy: -254.449249 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -52.815 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -46.423 tors. eta vs tors. theta energy: -55.503 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -764.877626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.877626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.010128 (E_RNA) where: Base-Base interactions energy: -531.475 where: short stacking energy: -240.524 Base-Backbone interact. energy: 0.217 local terms energy: -237.752302 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -58.747 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1243.486331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.486331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.316247 (E_RNA) where: Base-Base interactions energy: -862.501 where: short stacking energy: -346.916 Base-Backbone interact. energy: -1.957 local terms energy: -380.858081 where: bonds (distance) C4'-P energy: -78.868 bonds (distance) P-C4' energy: -67.806 flat angles C4'-P-C4' energy: -81.192 flat angles P-C4'-P energy: -47.896 tors. eta vs tors. theta energy: -105.096 Dist. restrs. and SS energy: 1.830 (S_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: 390 Temperature: 0.950000 Total energy: -1143.592151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.592151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.663518 (E_RNA) where: Base-Base interactions energy: -799.851 where: short stacking energy: -336.300 Base-Backbone interact. energy: -2.008 local terms energy: -346.804116 where: bonds (distance) C4'-P energy: -60.528 bonds (distance) P-C4' energy: -65.475 flat angles C4'-P-C4' energy: -80.560 flat angles P-C4'-P energy: -46.335 tors. eta vs tors. theta energy: -93.906 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1125.347949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.347949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.786172 (E_RNA) where: Base-Base interactions energy: -779.962 where: short stacking energy: -342.753 Base-Backbone interact. energy: -0.657 local terms energy: -348.166889 where: bonds (distance) C4'-P energy: -62.105 bonds (distance) P-C4' energy: -64.110 flat angles C4'-P-C4' energy: -71.235 flat angles P-C4'-P energy: -49.392 tors. eta vs tors. theta energy: -101.325 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -994.137234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.137234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.085521 (E_RNA) where: Base-Base interactions energy: -660.480 where: short stacking energy: -290.916 Base-Backbone interact. energy: 1.710 local terms energy: -336.315723 where: bonds (distance) C4'-P energy: -58.557 bonds (distance) P-C4' energy: -65.916 flat angles C4'-P-C4' energy: -68.669 flat angles P-C4'-P energy: -53.078 tors. eta vs tors. theta energy: -90.095 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. 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: -958.440274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.440274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.727545 (E_RNA) where: Base-Base interactions energy: -648.755 where: short stacking energy: -275.997 Base-Backbone interact. energy: -0.328 local terms energy: -310.644171 where: bonds (distance) C4'-P energy: -57.486 bonds (distance) P-C4' energy: -57.545 flat angles C4'-P-C4' energy: -69.014 flat angles P-C4'-P energy: -45.958 tors. eta vs tors. theta energy: -80.642 Dist. restrs. and SS energy: 1.287 (S_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: -935.392783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.392783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.003553 (E_RNA) where: Base-Base interactions energy: -633.707 where: short stacking energy: -265.044 Base-Backbone interact. energy: -0.236 local terms energy: -302.059648 where: bonds (distance) C4'-P energy: -58.039 bonds (distance) P-C4' energy: -58.526 flat angles C4'-P-C4' energy: -71.325 flat angles P-C4'-P energy: -45.515 tors. eta vs tors. theta energy: -68.655 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -861.328586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.328586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.667814 (E_RNA) where: Base-Base interactions energy: -552.706 where: short stacking energy: -235.088 Base-Backbone interact. energy: 1.544 local terms energy: -311.506702 where: bonds (distance) C4'-P energy: -66.224 bonds (distance) P-C4' energy: -62.829 flat angles C4'-P-C4' energy: -71.555 flat angles P-C4'-P energy: -44.276 tors. eta vs tors. theta energy: -66.623 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -820.571691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.571691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.342549 (E_RNA) where: Base-Base interactions energy: -570.712 where: short stacking energy: -253.383 Base-Backbone interact. energy: 1.345 local terms energy: -259.976354 where: bonds (distance) C4'-P energy: -54.362 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -61.730 flat angles P-C4'-P energy: -40.189 tors. eta vs tors. theta energy: -53.993 Dist. restrs. and SS energy: 8.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -808.332814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.332814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.056848 (E_RNA) where: Base-Base interactions energy: -524.580 where: short stacking energy: -241.023 Base-Backbone interact. energy: 2.232 local terms energy: -288.709026 where: bonds (distance) C4'-P energy: -56.253 bonds (distance) P-C4' energy: -66.209 flat angles C4'-P-C4' energy: -76.504 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -54.089 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -787.344990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.344990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.628640 (E_RNA) where: Base-Base interactions energy: -517.388 where: short stacking energy: -216.090 Base-Backbone interact. energy: -3.220 local terms energy: -268.020655 where: bonds (distance) C4'-P energy: -59.284 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -65.072 flat angles P-C4'-P energy: -43.049 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1248.533690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.533690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.675198 (E_RNA) where: Base-Base interactions energy: -876.157 where: short stacking energy: -371.636 Base-Backbone interact. energy: -1.796 local terms energy: -371.721564 where: bonds (distance) C4'-P energy: -70.838 bonds (distance) P-C4' energy: -56.302 flat angles C4'-P-C4' energy: -79.197 flat angles P-C4'-P energy: -57.356 tors. eta vs tors. theta energy: -108.028 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1155.137926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.137926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.484916 (E_RNA) where: Base-Base interactions energy: -794.398 where: short stacking energy: -338.682 Base-Backbone interact. energy: -0.092 local terms energy: -365.994632 where: bonds (distance) C4'-P energy: -71.698 bonds (distance) P-C4' energy: -64.615 flat angles C4'-P-C4' energy: -74.026 flat angles P-C4'-P energy: -52.698 tors. eta vs tors. theta energy: -102.958 Dist. restrs. and SS energy: 5.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1139.900106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.900106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.060551 (E_RNA) where: Base-Base interactions energy: -798.654 where: short stacking energy: -324.630 Base-Backbone interact. energy: -2.040 local terms energy: -345.367180 where: bonds (distance) C4'-P energy: -64.819 bonds (distance) P-C4' energy: -63.273 flat angles C4'-P-C4' energy: -72.925 flat angles P-C4'-P energy: -48.487 tors. eta vs tors. theta energy: -95.864 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -994.270624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.270624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.771747 (E_RNA) where: Base-Base interactions energy: -665.856 where: short stacking energy: -277.058 Base-Backbone interact. energy: -1.326 local terms energy: -328.589002 where: bonds (distance) C4'-P energy: -67.769 bonds (distance) P-C4' energy: -57.394 flat angles C4'-P-C4' energy: -70.502 flat angles P-C4'-P energy: -52.697 tors. eta vs tors. theta energy: -80.227 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. 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: -933.437379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.437379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.876874 (E_RNA) where: Base-Base interactions energy: -616.223 where: short stacking energy: -271.412 Base-Backbone interact. energy: -1.509 local terms energy: -317.144486 where: bonds (distance) C4'-P energy: -57.957 bonds (distance) P-C4' energy: -68.480 flat angles C4'-P-C4' energy: -68.705 flat angles P-C4'-P energy: -49.549 tors. eta vs tors. theta energy: -72.454 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -891.751278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.751278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.693472 (E_RNA) where: Base-Base interactions energy: -576.220 where: short stacking energy: -254.854 Base-Backbone interact. energy: -0.986 local terms energy: -318.487042 where: bonds (distance) C4'-P energy: -68.769 bonds (distance) P-C4' energy: -55.071 flat angles C4'-P-C4' energy: -74.259 flat angles P-C4'-P energy: -55.308 tors. eta vs tors. theta energy: -65.080 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -886.531185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.531185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.289731 (E_RNA) where: Base-Base interactions energy: -576.617 where: short stacking energy: -252.707 Base-Backbone interact. energy: 0.611 local terms energy: -316.283792 where: bonds (distance) C4'-P energy: -74.389 bonds (distance) P-C4' energy: -66.436 flat angles C4'-P-C4' energy: -62.976 flat angles P-C4'-P energy: -50.067 tors. eta vs tors. theta energy: -62.416 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -781.715380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.715380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.901626 (E_RNA) where: Base-Base interactions energy: -529.782 where: short stacking energy: -227.655 Base-Backbone interact. energy: 0.695 local terms energy: -257.814654 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -67.168 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -778.764144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.764144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.560066 (E_RNA) where: Base-Base interactions energy: -544.616 where: short stacking energy: -225.428 Base-Backbone interact. energy: -0.879 local terms energy: -234.065343 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -64.154 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -739.645295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.645295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.820696 (E_RNA) where: Base-Base interactions energy: -484.467 where: short stacking energy: -194.972 Base-Backbone interact. energy: -2.455 local terms energy: -254.898819 where: bonds (distance) C4'-P energy: -63.203 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -57.133 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1246.534181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.534181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.415698 (E_RNA) where: Base-Base interactions energy: -868.800 where: short stacking energy: -354.522 Base-Backbone interact. energy: -2.169 local terms energy: -381.446791 where: bonds (distance) C4'-P energy: -64.126 bonds (distance) P-C4' energy: -80.601 flat angles C4'-P-C4' energy: -75.975 flat angles P-C4'-P energy: -52.309 tors. eta vs tors. theta energy: -108.436 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1165.972306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.972306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.751066 (E_RNA) where: Base-Base interactions energy: -793.426 where: short stacking energy: -332.908 Base-Backbone interact. energy: -1.121 local terms energy: -374.204187 where: bonds (distance) C4'-P energy: -58.858 bonds (distance) P-C4' energy: -78.865 flat angles C4'-P-C4' energy: -83.437 flat angles P-C4'-P energy: -55.976 tors. eta vs tors. theta energy: -97.068 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1110.896933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.896933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.184885 (E_RNA) where: Base-Base interactions energy: -764.769 where: short stacking energy: -333.747 Base-Backbone interact. energy: -0.125 local terms energy: -347.290616 where: bonds (distance) C4'-P energy: -66.268 bonds (distance) P-C4' energy: -66.022 flat angles C4'-P-C4' energy: -73.593 flat angles P-C4'-P energy: -43.868 tors. eta vs tors. theta energy: -97.539 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -984.448700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.448700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.267214 (E_RNA) where: Base-Base interactions energy: -653.281 where: short stacking energy: -275.209 Base-Backbone interact. energy: -1.893 local terms energy: -330.093665 where: bonds (distance) C4'-P energy: -65.846 bonds (distance) P-C4' energy: -58.364 flat angles C4'-P-C4' energy: -71.879 flat angles P-C4'-P energy: -51.946 tors. eta vs tors. theta energy: -82.059 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -967.448078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.448078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.947853 (E_RNA) where: Base-Base interactions energy: -655.468 where: short stacking energy: -284.363 Base-Backbone interact. energy: -3.746 local terms energy: -309.734246 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -68.909 flat angles C4'-P-C4' energy: -71.114 flat angles P-C4'-P energy: -48.162 tors. eta vs tors. theta energy: -75.719 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -909.488646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.488646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.346987 (E_RNA) where: Base-Base interactions energy: -606.372 where: short stacking energy: -272.226 Base-Backbone interact. energy: -0.408 local terms energy: -303.567059 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -64.474 flat angles C4'-P-C4' energy: -69.264 flat angles P-C4'-P energy: -46.840 tors. eta vs tors. theta energy: -70.958 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -873.183576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.183576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.960345 (E_RNA) where: Base-Base interactions energy: -583.852 where: short stacking energy: -242.394 Base-Backbone interact. energy: 0.135 local terms energy: -290.243064 where: bonds (distance) C4'-P energy: -59.315 bonds (distance) P-C4' energy: -65.502 flat angles C4'-P-C4' energy: -62.224 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -68.055 Dist. restrs. and SS energy: 0.777 (S_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: 392 Temperature: 1.250000 Total energy: -801.257754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.257754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.496123 (E_RNA) where: Base-Base interactions energy: -548.769 where: short stacking energy: -238.218 Base-Backbone interact. energy: -0.877 local terms energy: -256.850151 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -57.935 flat angles C4'-P-C4' energy: -56.279 flat angles P-C4'-P energy: -39.356 tors. eta vs tors. theta energy: -55.876 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -788.121776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.121776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.155489 (E_RNA) where: Base-Base interactions energy: -509.213 where: short stacking energy: -218.350 Base-Backbone interact. energy: -0.594 local terms energy: -280.349185 where: bonds (distance) C4'-P energy: -53.971 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -70.661 flat angles P-C4'-P energy: -45.389 tors. eta vs tors. theta energy: -61.003 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -722.666545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.666545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.939410 (E_RNA) where: Base-Base interactions energy: -481.924 where: short stacking energy: -199.520 Base-Backbone interact. energy: -1.517 local terms energy: -240.497937 where: bonds (distance) C4'-P energy: -50.233 bonds (distance) P-C4' energy: -65.766 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1258.190732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.190732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.799510 (E_RNA) where: Base-Base interactions energy: -895.129 where: short stacking energy: -347.651 Base-Backbone interact. energy: -2.680 local terms energy: -361.990801 where: bonds (distance) C4'-P energy: -65.489 bonds (distance) P-C4' energy: -66.139 flat angles C4'-P-C4' energy: -73.133 flat angles P-C4'-P energy: -52.179 tors. eta vs tors. theta energy: -105.050 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1174.764373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.764373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.100635 (E_RNA) where: Base-Base interactions energy: -808.559 where: short stacking energy: -327.847 Base-Backbone interact. energy: 0.563 local terms energy: -369.104988 where: bonds (distance) C4'-P energy: -64.732 bonds (distance) P-C4' energy: -71.045 flat angles C4'-P-C4' energy: -80.079 flat angles P-C4'-P energy: -51.880 tors. eta vs tors. theta energy: -101.369 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1096.372345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.372345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.103741 (E_RNA) where: Base-Base interactions energy: -772.038 where: short stacking energy: -314.895 Base-Backbone interact. energy: 1.409 local terms energy: -329.475213 where: bonds (distance) C4'-P energy: -57.532 bonds (distance) P-C4' energy: -64.150 flat angles C4'-P-C4' energy: -73.460 flat angles P-C4'-P energy: -48.665 tors. eta vs tors. theta energy: -85.667 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1005.374809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.374809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.733474 (E_RNA) where: Base-Base interactions energy: -705.219 where: short stacking energy: -289.032 Base-Backbone interact. energy: -3.208 local terms energy: -299.306489 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -58.886 flat angles C4'-P-C4' energy: -66.037 flat angles P-C4'-P energy: -43.996 tors. eta vs tors. theta energy: -74.985 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -973.393740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.393740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.895625 (E_RNA) where: Base-Base interactions energy: -667.002 where: short stacking energy: -300.861 Base-Backbone interact. energy: -0.576 local terms energy: -311.317991 where: bonds (distance) C4'-P energy: -67.734 bonds (distance) P-C4' energy: -54.820 flat angles C4'-P-C4' energy: -57.334 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -86.162 Dist. restrs. and SS energy: 5.502 (S_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: 393 Temperature: 1.150000 Total energy: -922.768691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.768691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.757858 (E_RNA) where: Base-Base interactions energy: -600.265 where: short stacking energy: -272.275 Base-Backbone interact. energy: -0.573 local terms energy: -322.920431 where: bonds (distance) C4'-P energy: -62.411 bonds (distance) P-C4' energy: -67.600 flat angles C4'-P-C4' energy: -74.516 flat angles P-C4'-P energy: -46.011 tors. eta vs tors. theta energy: -72.381 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -853.884784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.884784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.526230 (E_RNA) where: Base-Base interactions energy: -592.794 where: short stacking energy: -242.667 Base-Backbone interact. energy: 0.399 local terms energy: -262.131374 where: bonds (distance) C4'-P energy: -52.421 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -59.771 flat angles P-C4'-P energy: -45.917 tors. eta vs tors. theta energy: -57.626 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -810.680681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.680681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.114555 (E_RNA) where: Base-Base interactions energy: -527.864 where: short stacking energy: -230.092 Base-Backbone interact. energy: -1.481 local terms energy: -283.769049 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -71.048 flat angles P-C4'-P energy: -51.693 tors. eta vs tors. theta energy: -58.423 Dist. restrs. and SS energy: 2.434 (S_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: 393 Temperature: 1.300000 Total energy: -749.969918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.969918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.522139 (E_RNA) where: Base-Base interactions energy: -508.720 where: short stacking energy: -221.574 Base-Backbone interact. energy: -0.732 local terms energy: -242.070250 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -68.572 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -762.383118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.383118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.841399 (E_RNA) where: Base-Base interactions energy: -516.327 where: short stacking energy: -198.230 Base-Backbone interact. energy: -1.806 local terms energy: -248.708553 where: bonds (distance) C4'-P energy: -53.465 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1246.138914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.138914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.919939 (E_RNA) where: Base-Base interactions energy: -868.704 where: short stacking energy: -354.838 Base-Backbone interact. energy: -1.184 local terms energy: -377.032004 where: bonds (distance) C4'-P energy: -70.251 bonds (distance) P-C4' energy: -68.634 flat angles C4'-P-C4' energy: -80.173 flat angles P-C4'-P energy: -55.102 tors. eta vs tors. theta energy: -102.873 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1158.815941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.815941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.019067 (E_RNA) where: Base-Base interactions energy: -788.556 where: short stacking energy: -311.990 Base-Backbone interact. energy: 0.975 local terms energy: -377.437587 where: bonds (distance) C4'-P energy: -75.883 bonds (distance) P-C4' energy: -81.978 flat angles C4'-P-C4' energy: -72.162 flat angles P-C4'-P energy: -50.730 tors. eta vs tors. theta energy: -96.686 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1105.986730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.986730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.672500 (E_RNA) where: Base-Base interactions energy: -776.221 where: short stacking energy: -333.971 Base-Backbone interact. energy: 0.886 local terms energy: -335.336833 where: bonds (distance) C4'-P energy: -57.272 bonds (distance) P-C4' energy: -61.694 flat angles C4'-P-C4' energy: -75.496 flat angles P-C4'-P energy: -40.983 tors. eta vs tors. theta energy: -99.892 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1003.784176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.784176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.577628 (E_RNA) where: Base-Base interactions energy: -695.341 where: short stacking energy: -277.349 Base-Backbone interact. energy: -1.660 local terms energy: -308.576014 where: bonds (distance) C4'-P energy: -59.412 bonds (distance) P-C4' energy: -71.444 flat angles C4'-P-C4' energy: -63.140 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -75.363 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -971.839623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.839623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.934658 (E_RNA) where: Base-Base interactions energy: -649.765 where: short stacking energy: -301.803 Base-Backbone interact. energy: -1.858 local terms energy: -324.311209 where: bonds (distance) C4'-P energy: -53.192 bonds (distance) P-C4' energy: -62.593 flat angles C4'-P-C4' energy: -73.299 flat angles P-C4'-P energy: -42.589 tors. eta vs tors. theta energy: -92.638 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -897.466511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.466511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.674276 (E_RNA) where: Base-Base interactions energy: -583.779 where: short stacking energy: -269.153 Base-Backbone interact. energy: -0.723 local terms energy: -314.171616 where: bonds (distance) C4'-P energy: -54.966 bonds (distance) P-C4' energy: -58.317 flat angles C4'-P-C4' energy: -66.791 flat angles P-C4'-P energy: -55.609 tors. eta vs tors. theta energy: -78.490 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -878.224244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.224244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.682757 (E_RNA) where: Base-Base interactions energy: -574.955 where: short stacking energy: -236.641 Base-Backbone interact. energy: -0.171 local terms energy: -303.557472 where: bonds (distance) C4'-P energy: -69.093 bonds (distance) P-C4' energy: -56.726 flat angles C4'-P-C4' energy: -68.207 flat angles P-C4'-P energy: -48.018 tors. eta vs tors. theta energy: -61.513 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -865.090593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.090593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.783948 (E_RNA) where: Base-Base interactions energy: -581.403 where: short stacking energy: -264.373 Base-Backbone interact. energy: -2.002 local terms energy: -283.379142 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -73.608 flat angles P-C4'-P energy: -42.117 tors. eta vs tors. theta energy: -65.560 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -786.824504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.824504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.071181 (E_RNA) where: Base-Base interactions energy: -511.497 where: short stacking energy: -206.530 Base-Backbone interact. energy: -0.986 local terms energy: -275.588193 where: bonds (distance) C4'-P energy: -64.558 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -59.029 flat angles P-C4'-P energy: -49.226 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -771.858231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.858231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.036539 (E_RNA) where: Base-Base interactions energy: -528.362 where: short stacking energy: -215.892 Base-Backbone interact. energy: 2.179 local terms energy: -248.854096 where: bonds (distance) C4'-P energy: -50.813 bonds (distance) P-C4' energy: -55.992 flat angles C4'-P-C4' energy: -56.542 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1243.775863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.775863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.032652 (E_RNA) where: Base-Base interactions energy: -875.080 where: short stacking energy: -339.305 Base-Backbone interact. energy: 1.294 local terms energy: -371.246705 where: bonds (distance) C4'-P energy: -65.974 bonds (distance) P-C4' energy: -70.169 flat angles C4'-P-C4' energy: -69.835 flat angles P-C4'-P energy: -55.183 tors. eta vs tors. theta energy: -110.085 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1168.226678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.226678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.738993 (E_RNA) where: Base-Base interactions energy: -794.812 where: short stacking energy: -329.127 Base-Backbone interact. energy: -0.676 local terms energy: -373.251553 where: bonds (distance) C4'-P energy: -73.721 bonds (distance) P-C4' energy: -66.087 flat angles C4'-P-C4' energy: -74.958 flat angles P-C4'-P energy: -51.477 tors. eta vs tors. theta energy: -107.009 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1122.447600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.447600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.202372 (E_RNA) where: Base-Base interactions energy: -780.014 where: short stacking energy: -299.879 Base-Backbone interact. energy: -0.200 local terms energy: -343.987990 where: bonds (distance) C4'-P energy: -65.597 bonds (distance) P-C4' energy: -68.522 flat angles C4'-P-C4' energy: -70.631 flat angles P-C4'-P energy: -52.160 tors. eta vs tors. theta energy: -87.078 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1016.042667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.042667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.503723 (E_RNA) where: Base-Base interactions energy: -672.992 where: short stacking energy: -303.394 Base-Backbone interact. energy: 0.891 local terms energy: -345.402375 where: bonds (distance) C4'-P energy: -65.965 bonds (distance) P-C4' energy: -67.265 flat angles C4'-P-C4' energy: -66.147 flat angles P-C4'-P energy: -56.107 tors. eta vs tors. theta energy: -89.918 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. 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: -987.501941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.501941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.312220 (E_RNA) where: Base-Base interactions energy: -676.745 where: short stacking energy: -271.610 Base-Backbone interact. energy: -0.924 local terms energy: -315.643635 where: bonds (distance) C4'-P energy: -64.278 bonds (distance) P-C4' energy: -60.567 flat angles C4'-P-C4' energy: -65.724 flat angles P-C4'-P energy: -49.759 tors. eta vs tors. theta energy: -75.316 Dist. restrs. and SS energy: 5.810 (S_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: 395 Temperature: 1.150000 Total energy: -908.613496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.613496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.924906 (E_RNA) where: Base-Base interactions energy: -604.908 where: short stacking energy: -264.679 Base-Backbone interact. energy: -1.528 local terms energy: -303.488834 where: bonds (distance) C4'-P energy: -53.376 bonds (distance) P-C4' energy: -63.256 flat angles C4'-P-C4' energy: -69.117 flat angles P-C4'-P energy: -45.335 tors. eta vs tors. theta energy: -72.405 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -858.846336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.846336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.381753 (E_RNA) where: Base-Base interactions energy: -581.089 where: short stacking energy: -249.392 Base-Backbone interact. energy: 3.332 local terms energy: -284.624689 where: bonds (distance) C4'-P energy: -67.315 bonds (distance) P-C4' energy: -63.118 flat angles C4'-P-C4' energy: -59.948 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -56.642 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -806.224553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.224553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.630674 (E_RNA) where: Base-Base interactions energy: -545.384 where: short stacking energy: -219.512 Base-Backbone interact. energy: -1.708 local terms energy: -260.537889 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -62.003 flat angles C4'-P-C4' energy: -63.637 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -55.810 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. 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: -859.950584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.950584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.716963 (E_RNA) where: Base-Base interactions energy: -592.931 where: short stacking energy: -263.545 Base-Backbone interact. energy: -1.901 local terms energy: -269.885406 where: bonds (distance) C4'-P energy: -70.199 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -69.837 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -748.602230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.602230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.996328 (E_RNA) where: Base-Base interactions energy: -505.913 where: short stacking energy: -194.381 Base-Backbone interact. energy: 8.026 local terms energy: -252.109175 where: bonds (distance) C4'-P energy: -62.389 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -57.474 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1256.827753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.827753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.968682 (E_RNA) where: Base-Base interactions energy: -889.601 where: short stacking energy: -369.940 Base-Backbone interact. energy: -2.111 local terms energy: -366.256217 where: bonds (distance) C4'-P energy: -64.335 bonds (distance) P-C4' energy: -69.262 flat angles C4'-P-C4' energy: -68.659 flat angles P-C4'-P energy: -53.288 tors. eta vs tors. theta energy: -110.712 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1183.458545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.458545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.765967 (E_RNA) where: Base-Base interactions energy: -817.599 where: short stacking energy: -333.672 Base-Backbone interact. energy: -2.295 local terms energy: -364.872206 where: bonds (distance) C4'-P energy: -65.562 bonds (distance) P-C4' energy: -73.388 flat angles C4'-P-C4' energy: -73.156 flat angles P-C4'-P energy: -53.295 tors. eta vs tors. theta energy: -99.471 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1113.925932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.925932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.421614 (E_RNA) where: Base-Base interactions energy: -767.978 where: short stacking energy: -321.119 Base-Backbone interact. energy: 0.055 local terms energy: -347.498749 where: bonds (distance) C4'-P energy: -63.592 bonds (distance) P-C4' energy: -60.812 flat angles C4'-P-C4' energy: -71.518 flat angles P-C4'-P energy: -56.200 tors. eta vs tors. theta energy: -95.377 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1010.127693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.127693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.047860 (E_RNA) where: Base-Base interactions energy: -690.561 where: short stacking energy: -303.830 Base-Backbone interact. energy: 2.394 local terms energy: -324.881270 where: bonds (distance) C4'-P energy: -61.211 bonds (distance) P-C4' energy: -67.287 flat angles C4'-P-C4' energy: -70.977 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -84.849 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. 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: -993.737912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.737912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.247692 (E_RNA) where: Base-Base interactions energy: -682.957 where: short stacking energy: -274.329 Base-Backbone interact. energy: -0.923 local terms energy: -311.367772 where: bonds (distance) C4'-P energy: -53.178 bonds (distance) P-C4' energy: -64.294 flat angles C4'-P-C4' energy: -75.257 flat angles P-C4'-P energy: -51.735 tors. eta vs tors. theta energy: -66.904 Dist. restrs. and SS energy: 1.510 (S_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: 396 Temperature: 1.150000 Total energy: -895.161511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.161511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.134606 (E_RNA) where: Base-Base interactions energy: -611.977 where: short stacking energy: -270.369 Base-Backbone interact. energy: 1.483 local terms energy: -285.639796 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -66.345 flat angles C4'-P-C4' energy: -56.620 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -74.312 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -843.203801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.203801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.048243 (E_RNA) where: Base-Base interactions energy: -557.528 where: short stacking energy: -233.421 Base-Backbone interact. energy: -0.850 local terms energy: -285.670008 where: bonds (distance) C4'-P energy: -55.502 bonds (distance) P-C4' energy: -52.018 flat angles C4'-P-C4' energy: -62.751 flat angles P-C4'-P energy: -48.915 tors. eta vs tors. theta energy: -66.484 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -808.451851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.451851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.753638 (E_RNA) where: Base-Base interactions energy: -561.500 where: short stacking energy: -231.689 Base-Backbone interact. energy: 0.705 local terms energy: -248.958446 where: bonds (distance) C4'-P energy: -58.806 bonds (distance) P-C4' energy: -63.490 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. 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: -830.159067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.159067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.711305 (E_RNA) where: Base-Base interactions energy: -563.749 where: short stacking energy: -237.045 Base-Backbone interact. energy: -0.271 local terms energy: -271.691452 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -60.180 flat angles C4'-P-C4' energy: -65.517 flat angles P-C4'-P energy: -43.861 tors. eta vs tors. theta energy: -54.626 Dist. restrs. and SS energy: 5.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -751.947381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.947381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.604694 (E_RNA) where: Base-Base interactions energy: -538.441 where: short stacking energy: -225.256 Base-Backbone interact. energy: -1.755 local terms energy: -213.408557 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1259.138626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.138626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.927673 (E_RNA) where: Base-Base interactions energy: -883.185 where: short stacking energy: -345.957 Base-Backbone interact. energy: -3.116 local terms energy: -374.626474 where: bonds (distance) C4'-P energy: -77.364 bonds (distance) P-C4' energy: -77.945 flat angles C4'-P-C4' energy: -72.893 flat angles P-C4'-P energy: -44.548 tors. eta vs tors. theta energy: -101.876 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1148.595558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.595558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.992174 (E_RNA) where: Base-Base interactions energy: -799.809 where: short stacking energy: -325.061 Base-Backbone interact. energy: 1.733 local terms energy: -351.915936 where: bonds (distance) C4'-P energy: -66.071 bonds (distance) P-C4' energy: -68.042 flat angles C4'-P-C4' energy: -72.380 flat angles P-C4'-P energy: -52.061 tors. eta vs tors. theta energy: -93.362 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1145.337790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.337790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.029427 (E_RNA) where: Base-Base interactions energy: -800.058 where: short stacking energy: -344.355 Base-Backbone interact. energy: -2.385 local terms energy: -343.586422 where: bonds (distance) C4'-P energy: -63.566 bonds (distance) P-C4' energy: -60.081 flat angles C4'-P-C4' energy: -77.908 flat angles P-C4'-P energy: -43.924 tors. eta vs tors. theta energy: -98.108 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1015.569083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.569083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.407901 (E_RNA) where: Base-Base interactions energy: -689.595 where: short stacking energy: -303.306 Base-Backbone interact. energy: -0.238 local terms energy: -330.574754 where: bonds (distance) C4'-P energy: -63.729 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -70.712 flat angles P-C4'-P energy: -58.720 tors. eta vs tors. theta energy: -81.967 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -973.192648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.192648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.003326 (E_RNA) where: Base-Base interactions energy: -650.115 where: short stacking energy: -298.573 Base-Backbone interact. energy: -1.699 local terms energy: -323.188567 where: bonds (distance) C4'-P energy: -54.809 bonds (distance) P-C4' energy: -63.016 flat angles C4'-P-C4' energy: -67.433 flat angles P-C4'-P energy: -47.605 tors. eta vs tors. theta energy: -90.325 Dist. restrs. and SS energy: 1.811 (S_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: 397 Temperature: 1.150000 Total energy: -917.741963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.741963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.891003 (E_RNA) where: Base-Base interactions energy: -609.147 where: short stacking energy: -267.422 Base-Backbone interact. energy: -1.998 local terms energy: -307.746025 where: bonds (distance) C4'-P energy: -55.286 bonds (distance) P-C4' energy: -69.191 flat angles C4'-P-C4' energy: -65.840 flat angles P-C4'-P energy: -42.559 tors. eta vs tors. theta energy: -74.870 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -859.752162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.752162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.157889 (E_RNA) where: Base-Base interactions energy: -564.512 where: short stacking energy: -238.508 Base-Backbone interact. energy: -1.332 local terms energy: -295.314790 where: bonds (distance) C4'-P energy: -59.741 bonds (distance) P-C4' energy: -67.261 flat angles C4'-P-C4' energy: -64.811 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -62.816 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. 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: -829.145492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.145492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.216530 (E_RNA) where: Base-Base interactions energy: -550.495 where: short stacking energy: -212.968 Base-Backbone interact. energy: -2.958 local terms energy: -276.763258 where: bonds (distance) C4'-P energy: -61.648 bonds (distance) P-C4' energy: -58.963 flat angles C4'-P-C4' energy: -67.016 flat angles P-C4'-P energy: -44.673 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 1.071 (S_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: 397 Temperature: 1.300000 Total energy: -821.277904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.277904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.079694 (E_RNA) where: Base-Base interactions energy: -543.927 where: short stacking energy: -223.379 Base-Backbone interact. energy: -0.564 local terms energy: -278.589339 where: bonds (distance) C4'-P energy: -59.554 bonds (distance) P-C4' energy: -74.704 flat angles C4'-P-C4' energy: -59.757 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -795.740220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.740220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.559072 (E_RNA) where: Base-Base interactions energy: -538.125 where: short stacking energy: -218.657 Base-Backbone interact. energy: -1.888 local terms energy: -259.545794 where: bonds (distance) C4'-P energy: -55.575 bonds (distance) P-C4' energy: -60.388 flat angles C4'-P-C4' energy: -65.663 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1243.504678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.504678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.528431 (E_RNA) where: Base-Base interactions energy: -863.671 where: short stacking energy: -345.837 Base-Backbone interact. energy: -1.585 local terms energy: -379.272021 where: bonds (distance) C4'-P energy: -68.618 bonds (distance) P-C4' energy: -76.613 flat angles C4'-P-C4' energy: -77.062 flat angles P-C4'-P energy: -56.260 tors. eta vs tors. theta energy: -100.719 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1156.265594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.265594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.771181 (E_RNA) where: Base-Base interactions energy: -801.669 where: short stacking energy: -317.228 Base-Backbone interact. energy: 0.066 local terms energy: -357.168574 where: bonds (distance) C4'-P energy: -67.653 bonds (distance) P-C4' energy: -62.755 flat angles C4'-P-C4' energy: -74.491 flat angles P-C4'-P energy: -54.236 tors. eta vs tors. theta energy: -98.033 Dist. restrs. and SS energy: 2.506 (S_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: 398 Temperature: 1.000000 Total energy: -1152.016931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.016931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.718555 (E_RNA) where: Base-Base interactions energy: -792.145 where: short stacking energy: -327.967 Base-Backbone interact. energy: -0.432 local terms energy: -360.141875 where: bonds (distance) C4'-P energy: -79.848 bonds (distance) P-C4' energy: -61.628 flat angles C4'-P-C4' energy: -65.877 flat angles P-C4'-P energy: -53.578 tors. eta vs tors. theta energy: -99.210 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1001.835724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.835724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.750874 (E_RNA) where: Base-Base interactions energy: -665.014 where: short stacking energy: -286.055 Base-Backbone interact. energy: -1.488 local terms energy: -336.248315 where: bonds (distance) C4'-P energy: -66.737 bonds (distance) P-C4' energy: -68.028 flat angles C4'-P-C4' energy: -64.555 flat angles P-C4'-P energy: -53.594 tors. eta vs tors. theta energy: -83.333 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -936.182052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.182052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.135214 (E_RNA) where: Base-Base interactions energy: -623.876 where: short stacking energy: -293.385 Base-Backbone interact. energy: -0.231 local terms energy: -313.027591 where: bonds (distance) C4'-P energy: -57.393 bonds (distance) P-C4' energy: -65.214 flat angles C4'-P-C4' energy: -63.231 flat angles P-C4'-P energy: -41.416 tors. eta vs tors. theta energy: -85.775 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -928.341352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.341352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.574004 (E_RNA) where: Base-Base interactions energy: -636.329 where: short stacking energy: -267.400 Base-Backbone interact. energy: -1.212 local terms energy: -294.033172 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -60.123 flat angles C4'-P-C4' energy: -63.849 flat angles P-C4'-P energy: -43.044 tors. eta vs tors. theta energy: -75.173 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -863.692376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.692376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.469026 (E_RNA) where: Base-Base interactions energy: -578.171 where: short stacking energy: -252.165 Base-Backbone interact. energy: -2.161 local terms energy: -285.136938 where: bonds (distance) C4'-P energy: -57.913 bonds (distance) P-C4' energy: -57.427 flat angles C4'-P-C4' energy: -72.045 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -62.322 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -839.187257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.187257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.199969 (E_RNA) where: Base-Base interactions energy: -549.081 where: short stacking energy: -227.025 Base-Backbone interact. energy: -1.435 local terms energy: -289.683900 where: bonds (distance) C4'-P energy: -65.109 bonds (distance) P-C4' energy: -59.024 flat angles C4'-P-C4' energy: -66.750 flat angles P-C4'-P energy: -41.950 tors. eta vs tors. theta energy: -56.851 Dist. restrs. and SS energy: 1.013 (S_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: 398 Temperature: 1.300000 Total energy: -787.471625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.471625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.323435 (E_RNA) where: Base-Base interactions energy: -523.688 where: short stacking energy: -225.317 Base-Backbone interact. energy: 1.377 local terms energy: -266.011775 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -61.181 flat angles C4'-P-C4' energy: -69.422 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -59.634 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -747.409826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.409826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.132356 (E_RNA) where: Base-Base interactions energy: -515.244 where: short stacking energy: -216.813 Base-Backbone interact. energy: -1.139 local terms energy: -235.750057 where: bonds (distance) C4'-P energy: -54.122 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -54.936 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1245.877835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.877835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.485112 (E_RNA) where: Base-Base interactions energy: -871.056 where: short stacking energy: -351.785 Base-Backbone interact. energy: -2.041 local terms energy: -374.387496 where: bonds (distance) C4'-P energy: -66.378 bonds (distance) P-C4' energy: -66.459 flat angles C4'-P-C4' energy: -78.144 flat angles P-C4'-P energy: -54.610 tors. eta vs tors. theta energy: -108.796 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1147.897926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.897926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.521827 (E_RNA) where: Base-Base interactions energy: -779.361 where: short stacking energy: -328.772 Base-Backbone interact. energy: -1.592 local terms energy: -368.569173 where: bonds (distance) C4'-P energy: -67.780 bonds (distance) P-C4' energy: -72.828 flat angles C4'-P-C4' energy: -70.447 flat angles P-C4'-P energy: -55.665 tors. eta vs tors. theta energy: -101.849 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1117.061983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.061983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.474275 (E_RNA) where: Base-Base interactions energy: -760.594 where: short stacking energy: -333.433 Base-Backbone interact. energy: 2.109 local terms energy: -359.988936 where: bonds (distance) C4'-P energy: -68.193 bonds (distance) P-C4' energy: -69.344 flat angles C4'-P-C4' energy: -69.883 flat angles P-C4'-P energy: -48.313 tors. eta vs tors. theta energy: -104.256 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. 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: -986.838849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.838849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.080773 (E_RNA) where: Base-Base interactions energy: -666.373 where: short stacking energy: -282.718 Base-Backbone interact. energy: 0.375 local terms energy: -322.082939 where: bonds (distance) C4'-P energy: -66.553 bonds (distance) P-C4' energy: -68.410 flat angles C4'-P-C4' energy: -71.492 flat angles P-C4'-P energy: -39.264 tors. eta vs tors. theta energy: -76.364 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -921.741647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.741647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.437550 (E_RNA) where: Base-Base interactions energy: -619.003 where: short stacking energy: -267.700 Base-Backbone interact. energy: 1.023 local terms energy: -304.457653 where: bonds (distance) C4'-P energy: -61.312 bonds (distance) P-C4' energy: -65.232 flat angles C4'-P-C4' energy: -58.247 flat angles P-C4'-P energy: -44.325 tors. eta vs tors. theta energy: -75.342 Dist. restrs. and SS energy: 0.696 (S_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: 399 Temperature: 1.150000 Total energy: -916.035665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.035665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.493993 (E_RNA) where: Base-Base interactions energy: -620.893 where: short stacking energy: -254.239 Base-Backbone interact. energy: -0.492 local terms energy: -296.109519 where: bonds (distance) C4'-P energy: -60.099 bonds (distance) P-C4' energy: -61.241 flat angles C4'-P-C4' energy: -64.622 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -71.506 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -897.445477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.445477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.278594 (E_RNA) where: Base-Base interactions energy: -620.866 where: short stacking energy: -260.866 Base-Backbone interact. energy: 0.462 local terms energy: -278.874743 where: bonds (distance) C4'-P energy: -53.244 bonds (distance) P-C4' energy: -49.544 flat angles C4'-P-C4' energy: -66.825 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -71.183 Dist. restrs. and SS energy: 1.833 (S_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: 399 Temperature: 1.250000 Total energy: -785.525776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.525776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.638415 (E_RNA) where: Base-Base interactions energy: -538.608 where: short stacking energy: -251.314 Base-Backbone interact. energy: 2.211 local terms energy: -250.240451 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -57.602 flat angles C4'-P-C4' energy: -56.150 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -64.536 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -777.265515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.265515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.379999 (E_RNA) where: Base-Base interactions energy: -532.400 where: short stacking energy: -224.170 Base-Backbone interact. energy: -1.087 local terms energy: -247.893452 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -55.292 flat angles C4'-P-C4' energy: -64.228 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -52.590 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -774.384143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.384143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.106267 (E_RNA) where: Base-Base interactions energy: -504.195 where: short stacking energy: -222.698 Base-Backbone interact. energy: -1.591 local terms energy: -271.319505 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -68.619 flat angles C4'-P-C4' energy: -60.535 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -59.763 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1249.464995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.464995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.310752 (E_RNA) where: Base-Base interactions energy: -888.667 where: short stacking energy: -361.024 Base-Backbone interact. energy: 2.209 local terms energy: -364.852813 where: bonds (distance) C4'-P energy: -62.291 bonds (distance) P-C4' energy: -58.415 flat angles C4'-P-C4' energy: -78.463 flat angles P-C4'-P energy: -57.464 tors. eta vs tors. theta energy: -108.220 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1126.978840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.978840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.159747 (E_RNA) where: Base-Base interactions energy: -762.366 where: short stacking energy: -303.979 Base-Backbone interact. energy: 1.423 local terms energy: -367.216602 where: bonds (distance) C4'-P energy: -67.302 bonds (distance) P-C4' energy: -80.338 flat angles C4'-P-C4' energy: -76.864 flat angles P-C4'-P energy: -55.103 tors. eta vs tors. theta energy: -87.609 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1124.400722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.400722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.898880 (E_RNA) where: Base-Base interactions energy: -758.157 where: short stacking energy: -307.334 Base-Backbone interact. energy: -1.721 local terms energy: -366.020873 where: bonds (distance) C4'-P energy: -75.629 bonds (distance) P-C4' energy: -71.678 flat angles C4'-P-C4' energy: -74.159 flat angles P-C4'-P energy: -50.947 tors. eta vs tors. theta energy: -93.609 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1016.766105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.766105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.356779 (E_RNA) where: Base-Base interactions energy: -680.610 where: short stacking energy: -291.534 Base-Backbone interact. energy: -0.154 local terms energy: -337.593028 where: bonds (distance) C4'-P energy: -64.722 bonds (distance) P-C4' energy: -58.734 flat angles C4'-P-C4' energy: -79.956 flat angles P-C4'-P energy: -49.748 tors. eta vs tors. theta energy: -84.432 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -929.984884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.984884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.229075 (E_RNA) where: Base-Base interactions energy: -615.066 where: short stacking energy: -295.674 Base-Backbone interact. energy: 0.145 local terms energy: -315.308434 where: bonds (distance) C4'-P energy: -58.826 bonds (distance) P-C4' energy: -70.003 flat angles C4'-P-C4' energy: -64.869 flat angles P-C4'-P energy: -39.833 tors. eta vs tors. theta energy: -81.777 Dist. restrs. and SS energy: 0.244 (S_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: 400 Temperature: 1.150000 Total energy: -947.102838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.102838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.918741 (E_RNA) where: Base-Base interactions energy: -636.109 where: short stacking energy: -295.064 Base-Backbone interact. energy: -0.869 local terms energy: -310.940087 where: bonds (distance) C4'-P energy: -51.178 bonds (distance) P-C4' energy: -59.084 flat angles C4'-P-C4' energy: -73.032 flat angles P-C4'-P energy: -51.275 tors. eta vs tors. theta energy: -76.370 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -878.672730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.672730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.399482 (E_RNA) where: Base-Base interactions energy: -585.117 where: short stacking energy: -239.729 Base-Backbone interact. energy: 1.839 local terms energy: -301.121949 where: bonds (distance) C4'-P energy: -65.607 bonds (distance) P-C4' energy: -58.914 flat angles C4'-P-C4' energy: -65.718 flat angles P-C4'-P energy: -47.715 tors. eta vs tors. theta energy: -63.168 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -798.844131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.844131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.832649 (E_RNA) where: Base-Base interactions energy: -523.923 where: short stacking energy: -225.363 Base-Backbone interact. energy: -1.549 local terms energy: -278.360836 where: bonds (distance) C4'-P energy: -68.081 bonds (distance) P-C4' energy: -59.979 flat angles C4'-P-C4' energy: -66.133 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -55.099 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -790.616444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.616444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.688826 (E_RNA) where: Base-Base interactions energy: -531.106 where: short stacking energy: -226.035 Base-Backbone interact. energy: -1.823 local terms energy: -258.759968 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -59.623 flat angles C4'-P-C4' energy: -56.482 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -62.130 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -781.302561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.302561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.237361 (E_RNA) where: Base-Base interactions energy: -515.324 where: short stacking energy: -222.543 Base-Backbone interact. energy: -1.650 local terms energy: -268.263535 where: bonds (distance) C4'-P energy: -56.805 bonds (distance) P-C4' energy: -48.464 flat angles C4'-P-C4' energy: -66.825 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -61.218 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1229.342671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.342671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.401951 (E_RNA) where: Base-Base interactions energy: -848.975 where: short stacking energy: -354.777 Base-Backbone interact. energy: -2.790 local terms energy: -378.636128 where: bonds (distance) C4'-P energy: -73.077 bonds (distance) P-C4' energy: -66.395 flat angles C4'-P-C4' energy: -75.515 flat angles P-C4'-P energy: -56.314 tors. eta vs tors. theta energy: -107.335 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1136.234543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.234543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.528094 (E_RNA) where: Base-Base interactions energy: -785.360 where: short stacking energy: -325.467 Base-Backbone interact. energy: -0.622 local terms energy: -351.546193 where: bonds (distance) C4'-P energy: -57.321 bonds (distance) P-C4' energy: -72.436 flat angles C4'-P-C4' energy: -74.349 flat angles P-C4'-P energy: -52.720 tors. eta vs tors. theta energy: -94.721 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1123.495366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.495366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.274089 (E_RNA) where: Base-Base interactions energy: -777.271 where: short stacking energy: -320.270 Base-Backbone interact. energy: -1.313 local terms energy: -347.690838 where: bonds (distance) C4'-P energy: -64.412 bonds (distance) P-C4' energy: -64.435 flat angles C4'-P-C4' energy: -75.409 flat angles P-C4'-P energy: -45.698 tors. eta vs tors. theta energy: -97.736 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1001.553947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.553947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.643607 (E_RNA) where: Base-Base interactions energy: -666.564 where: short stacking energy: -290.475 Base-Backbone interact. energy: -0.679 local terms energy: -340.399902 where: bonds (distance) C4'-P energy: -65.607 bonds (distance) P-C4' energy: -67.354 flat angles C4'-P-C4' energy: -65.648 flat angles P-C4'-P energy: -54.806 tors. eta vs tors. theta energy: -86.984 Dist. restrs. and SS energy: 6.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -951.845970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.845970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.762049 (E_RNA) where: Base-Base interactions energy: -640.523 where: short stacking energy: -287.507 Base-Backbone interact. energy: -0.585 local terms energy: -313.653345 where: bonds (distance) C4'-P energy: -68.450 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -65.541 flat angles P-C4'-P energy: -50.650 tors. eta vs tors. theta energy: -81.876 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -917.077060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.077060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.917306 (E_RNA) where: Base-Base interactions energy: -615.605 where: short stacking energy: -268.545 Base-Backbone interact. energy: -0.879 local terms energy: -306.432923 where: bonds (distance) C4'-P energy: -54.611 bonds (distance) P-C4' energy: -74.029 flat angles C4'-P-C4' energy: -67.667 flat angles P-C4'-P energy: -42.420 tors. eta vs tors. theta energy: -67.706 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -862.968099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.968099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.715301 (E_RNA) where: Base-Base interactions energy: -574.547 where: short stacking energy: -252.054 Base-Backbone interact. energy: 5.441 local terms energy: -294.608928 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -59.218 flat angles C4'-P-C4' energy: -74.020 flat angles P-C4'-P energy: -52.816 tors. eta vs tors. theta energy: -57.914 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -798.975394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.975394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.639368 (E_RNA) where: Base-Base interactions energy: -531.460 where: short stacking energy: -228.889 Base-Backbone interact. energy: 4.221 local terms energy: -276.400965 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -59.155 flat angles C4'-P-C4' energy: -76.096 flat angles P-C4'-P energy: -42.226 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -765.929241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.929241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.028958 (E_RNA) where: Base-Base interactions energy: -505.603 where: short stacking energy: -205.604 Base-Backbone interact. energy: 3.229 local terms energy: -264.655673 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -65.377 flat angles C4'-P-C4' energy: -59.416 flat angles P-C4'-P energy: -43.958 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. 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: -762.362360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.362360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.268651 (E_RNA) where: Base-Base interactions energy: -526.907 where: short stacking energy: -237.555 Base-Backbone interact. energy: 3.604 local terms energy: -242.965018 where: bonds (distance) C4'-P energy: -49.996 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -54.915 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1251.568673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.568673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.916821 (E_RNA) where: Base-Base interactions energy: -862.944 where: short stacking energy: -333.928 Base-Backbone interact. energy: -0.297 local terms energy: -391.675183 where: bonds (distance) C4'-P energy: -63.297 bonds (distance) P-C4' energy: -78.397 flat angles C4'-P-C4' energy: -81.553 flat angles P-C4'-P energy: -59.773 tors. eta vs tors. theta energy: -108.656 Dist. restrs. and SS energy: 3.348 (S_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: 402 Temperature: 0.950000 Total energy: -1154.546473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.546473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.497575 (E_RNA) where: Base-Base interactions energy: -801.464 where: short stacking energy: -335.087 Base-Backbone interact. energy: 0.505 local terms energy: -361.538164 where: bonds (distance) C4'-P energy: -74.436 bonds (distance) P-C4' energy: -61.408 flat angles C4'-P-C4' energy: -72.834 flat angles P-C4'-P energy: -59.824 tors. eta vs tors. theta energy: -93.036 Dist. restrs. and SS energy: 7.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1109.004346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.004346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.828826 (E_RNA) where: Base-Base interactions energy: -741.820 where: short stacking energy: -299.308 Base-Backbone interact. energy: -1.747 local terms energy: -366.261748 where: bonds (distance) C4'-P energy: -69.888 bonds (distance) P-C4' energy: -75.533 flat angles C4'-P-C4' energy: -76.196 flat angles P-C4'-P energy: -45.093 tors. eta vs tors. theta energy: -99.552 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1017.779940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.779940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.839405 (E_RNA) where: Base-Base interactions energy: -698.388 where: short stacking energy: -291.759 Base-Backbone interact. energy: -1.268 local terms energy: -324.183145 where: bonds (distance) C4'-P energy: -67.080 bonds (distance) P-C4' energy: -63.095 flat angles C4'-P-C4' energy: -73.934 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -88.296 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -951.110789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.110789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.484113 (E_RNA) where: Base-Base interactions energy: -639.602 where: short stacking energy: -263.906 Base-Backbone interact. energy: 0.953 local terms energy: -315.834975 where: bonds (distance) C4'-P energy: -56.760 bonds (distance) P-C4' energy: -67.094 flat angles C4'-P-C4' energy: -72.569 flat angles P-C4'-P energy: -46.945 tors. eta vs tors. theta energy: -72.467 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -921.632594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.632594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.402555 (E_RNA) where: Base-Base interactions energy: -622.849 where: short stacking energy: -257.188 Base-Backbone interact. energy: -1.904 local terms energy: -301.649570 where: bonds (distance) C4'-P energy: -63.595 bonds (distance) P-C4' energy: -60.598 flat angles C4'-P-C4' energy: -62.850 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -75.566 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -914.490890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.490890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.401813 (E_RNA) where: Base-Base interactions energy: -606.285 where: short stacking energy: -259.819 Base-Backbone interact. energy: 3.046 local terms energy: -312.162885 where: bonds (distance) C4'-P energy: -69.842 bonds (distance) P-C4' energy: -58.110 flat angles C4'-P-C4' energy: -67.760 flat angles P-C4'-P energy: -46.839 tors. eta vs tors. theta energy: -69.611 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -824.786858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.786858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.818830 (E_RNA) where: Base-Base interactions energy: -546.824 where: short stacking energy: -231.329 Base-Backbone interact. energy: -0.941 local terms energy: -285.053893 where: bonds (distance) C4'-P energy: -54.305 bonds (distance) P-C4' energy: -63.725 flat angles C4'-P-C4' energy: -69.436 flat angles P-C4'-P energy: -40.129 tors. eta vs tors. theta energy: -57.459 Dist. restrs. and SS energy: 8.032 (S_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: 402 Temperature: 1.300000 Total energy: -765.951295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.951295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.624826 (E_RNA) where: Base-Base interactions energy: -496.472 where: short stacking energy: -192.061 Base-Backbone interact. energy: 1.403 local terms energy: -272.555913 where: bonds (distance) C4'-P energy: -55.320 bonds (distance) P-C4' energy: -65.606 flat angles C4'-P-C4' energy: -58.876 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -59.834 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -737.207011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.207011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.242942 (E_RNA) where: Base-Base interactions energy: -509.083 where: short stacking energy: -209.613 Base-Backbone interact. energy: 1.135 local terms energy: -241.294964 where: bonds (distance) C4'-P energy: -61.027 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 12.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1239.624139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.624139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.030059 (E_RNA) where: Base-Base interactions energy: -884.162 where: short stacking energy: -346.220 Base-Backbone interact. energy: -1.651 local terms energy: -355.217107 where: bonds (distance) C4'-P energy: -62.310 bonds (distance) P-C4' energy: -60.446 flat angles C4'-P-C4' energy: -76.175 flat angles P-C4'-P energy: -51.959 tors. eta vs tors. theta energy: -104.327 Dist. restrs. and SS energy: 1.406 (S_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: 403 Temperature: 0.950000 Total energy: -1143.249742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.249742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.648179 (E_RNA) where: Base-Base interactions energy: -798.838 where: short stacking energy: -336.182 Base-Backbone interact. energy: -0.319 local terms energy: -352.491245 where: bonds (distance) C4'-P energy: -63.678 bonds (distance) P-C4' energy: -65.544 flat angles C4'-P-C4' energy: -72.032 flat angles P-C4'-P energy: -51.959 tors. eta vs tors. theta energy: -99.278 Dist. restrs. and SS energy: 8.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1146.664077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.664077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.448661 (E_RNA) where: Base-Base interactions energy: -799.629 where: short stacking energy: -331.988 Base-Backbone interact. energy: 2.102 local terms energy: -349.922369 where: bonds (distance) C4'-P energy: -64.734 bonds (distance) P-C4' energy: -65.739 flat angles C4'-P-C4' energy: -72.576 flat angles P-C4'-P energy: -47.233 tors. eta vs tors. theta energy: -99.641 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. 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: -1003.286518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.286518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.032442 (E_RNA) where: Base-Base interactions energy: -670.761 where: short stacking energy: -293.860 Base-Backbone interact. energy: -2.196 local terms energy: -335.074773 where: bonds (distance) C4'-P energy: -73.723 bonds (distance) P-C4' energy: -58.174 flat angles C4'-P-C4' energy: -67.172 flat angles P-C4'-P energy: -45.332 tors. eta vs tors. theta energy: -90.674 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -948.511356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.511356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.571409 (E_RNA) where: Base-Base interactions energy: -642.753 where: short stacking energy: -278.091 Base-Backbone interact. energy: 0.352 local terms energy: -313.170263 where: bonds (distance) C4'-P energy: -62.069 bonds (distance) P-C4' energy: -57.501 flat angles C4'-P-C4' energy: -72.839 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -77.325 Dist. restrs. and SS energy: 7.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -957.057558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.057558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.396051 (E_RNA) where: Base-Base interactions energy: -628.065 where: short stacking energy: -276.242 Base-Backbone interact. energy: -0.541 local terms energy: -330.790429 where: bonds (distance) C4'-P energy: -64.784 bonds (distance) P-C4' energy: -66.496 flat angles C4'-P-C4' energy: -66.830 flat angles P-C4'-P energy: -55.473 tors. eta vs tors. theta energy: -77.208 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -888.715075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.715075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.681838 (E_RNA) where: Base-Base interactions energy: -603.319 where: short stacking energy: -264.501 Base-Backbone interact. energy: 0.067 local terms energy: -288.430042 where: bonds (distance) C4'-P energy: -61.073 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -66.876 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -76.150 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -834.497158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.497158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.799180 (E_RNA) where: Base-Base interactions energy: -570.663 where: short stacking energy: -252.687 Base-Backbone interact. energy: -1.248 local terms energy: -263.888062 where: bonds (distance) C4'-P energy: -56.353 bonds (distance) P-C4' energy: -62.293 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -64.553 Dist. restrs. and SS energy: 1.302 (S_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: 403 Temperature: 1.300000 Total energy: -809.415809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.415809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.126363 (E_RNA) where: Base-Base interactions energy: -535.390 where: short stacking energy: -221.517 Base-Backbone interact. energy: -0.017 local terms energy: -274.719681 where: bonds (distance) C4'-P energy: -60.513 bonds (distance) P-C4' energy: -68.239 flat angles C4'-P-C4' energy: -60.187 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -717.894918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.894918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.446952 (E_RNA) where: Base-Base interactions energy: -466.170 where: short stacking energy: -195.891 Base-Backbone interact. energy: 1.380 local terms energy: -260.657130 where: bonds (distance) C4'-P energy: -57.498 bonds (distance) P-C4' energy: -58.977 flat angles C4'-P-C4' energy: -66.014 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -44.427 Dist. restrs. and SS energy: 7.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1256.239907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.239907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.543959 (E_RNA) where: Base-Base interactions energy: -876.363 where: short stacking energy: -368.149 Base-Backbone interact. energy: -0.810 local terms energy: -380.371232 where: bonds (distance) C4'-P energy: -74.957 bonds (distance) P-C4' energy: -72.557 flat angles C4'-P-C4' energy: -68.468 flat angles P-C4'-P energy: -57.215 tors. eta vs tors. theta energy: -107.174 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1143.948135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.948135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.691664 (E_RNA) where: Base-Base interactions energy: -786.522 where: short stacking energy: -332.659 Base-Backbone interact. energy: -1.747 local terms energy: -357.422296 where: bonds (distance) C4'-P energy: -63.425 bonds (distance) P-C4' energy: -62.516 flat angles C4'-P-C4' energy: -82.765 flat angles P-C4'-P energy: -52.860 tors. eta vs tors. theta energy: -95.856 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1156.050704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.050704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.190388 (E_RNA) where: Base-Base interactions energy: -796.883 where: short stacking energy: -330.689 Base-Backbone interact. energy: -0.811 local terms energy: -359.495806 where: bonds (distance) C4'-P energy: -53.244 bonds (distance) P-C4' energy: -64.286 flat angles C4'-P-C4' energy: -81.499 flat angles P-C4'-P energy: -59.957 tors. eta vs tors. theta energy: -100.510 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -993.758265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.758265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.830912 (E_RNA) where: Base-Base interactions energy: -666.733 where: short stacking energy: -279.822 Base-Backbone interact. energy: 2.767 local terms energy: -331.864719 where: bonds (distance) C4'-P energy: -64.860 bonds (distance) P-C4' energy: -69.847 flat angles C4'-P-C4' energy: -74.285 flat angles P-C4'-P energy: -51.335 tors. eta vs tors. theta energy: -71.539 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -973.100390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.100390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.808609 (E_RNA) where: Base-Base interactions energy: -650.605 where: short stacking energy: -300.298 Base-Backbone interact. energy: -0.961 local terms energy: -326.242889 where: bonds (distance) C4'-P energy: -63.470 bonds (distance) P-C4' energy: -63.165 flat angles C4'-P-C4' energy: -73.220 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -82.577 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -934.854270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.854270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.128971 (E_RNA) where: Base-Base interactions energy: -625.720 where: short stacking energy: -285.427 Base-Backbone interact. energy: 1.442 local terms energy: -317.851703 where: bonds (distance) C4'-P energy: -54.211 bonds (distance) P-C4' energy: -65.394 flat angles C4'-P-C4' energy: -62.609 flat angles P-C4'-P energy: -49.722 tors. eta vs tors. theta energy: -85.916 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -910.175346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.175346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.797682 (E_RNA) where: Base-Base interactions energy: -618.216 where: short stacking energy: -260.263 Base-Backbone interact. energy: -3.798 local terms energy: -288.783377 where: bonds (distance) C4'-P energy: -56.846 bonds (distance) P-C4' energy: -62.624 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -66.741 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -783.671993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.671993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.797326 (E_RNA) where: Base-Base interactions energy: -514.249 where: short stacking energy: -234.573 Base-Backbone interact. energy: 2.090 local terms energy: -272.638560 where: bonds (distance) C4'-P energy: -60.994 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -65.016 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -59.183 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -772.429764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.429764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.176576 (E_RNA) where: Base-Base interactions energy: -522.384 where: short stacking energy: -215.164 Base-Backbone interact. energy: 5.165 local terms energy: -256.957529 where: bonds (distance) C4'-P energy: -61.151 bonds (distance) P-C4' energy: -55.637 flat angles C4'-P-C4' energy: -69.617 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -722.387992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.387992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.722575 (E_RNA) where: Base-Base interactions energy: -492.736 where: short stacking energy: -216.704 Base-Backbone interact. energy: -0.974 local terms energy: -231.012670 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -62.764 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1244.760677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.760677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.315470 (E_RNA) where: Base-Base interactions energy: -871.766 where: short stacking energy: -339.002 Base-Backbone interact. energy: -1.333 local terms energy: -373.216352 where: bonds (distance) C4'-P energy: -67.770 bonds (distance) P-C4' energy: -71.013 flat angles C4'-P-C4' energy: -77.868 flat angles P-C4'-P energy: -51.283 tors. eta vs tors. theta energy: -105.282 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1164.927505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.927505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.539863 (E_RNA) where: Base-Base interactions energy: -824.437 where: short stacking energy: -338.140 Base-Backbone interact. energy: -1.014 local terms energy: -343.089002 where: bonds (distance) C4'-P energy: -63.253 bonds (distance) P-C4' energy: -69.579 flat angles C4'-P-C4' energy: -70.627 flat angles P-C4'-P energy: -47.421 tors. eta vs tors. theta energy: -92.209 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1118.053811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.053811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.460524 (E_RNA) where: Base-Base interactions energy: -775.072 where: short stacking energy: -322.967 Base-Backbone interact. energy: -0.695 local terms energy: -343.693189 where: bonds (distance) C4'-P energy: -63.815 bonds (distance) P-C4' energy: -62.989 flat angles C4'-P-C4' energy: -83.097 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -98.034 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. 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: -974.510160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.510160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.856477 (E_RNA) where: Base-Base interactions energy: -663.938 where: short stacking energy: -273.565 Base-Backbone interact. energy: -1.898 local terms energy: -311.020500 where: bonds (distance) C4'-P energy: -62.380 bonds (distance) P-C4' energy: -58.415 flat angles C4'-P-C4' energy: -68.816 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -81.318 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -953.211908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.211908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.549308 (E_RNA) where: Base-Base interactions energy: -637.192 where: short stacking energy: -271.073 Base-Backbone interact. energy: -0.903 local terms energy: -316.453441 where: bonds (distance) C4'-P energy: -66.090 bonds (distance) P-C4' energy: -56.315 flat angles C4'-P-C4' energy: -66.343 flat angles P-C4'-P energy: -45.363 tors. eta vs tors. theta energy: -82.342 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -944.018940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.018940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.114627 (E_RNA) where: Base-Base interactions energy: -653.407 where: short stacking energy: -255.997 Base-Backbone interact. energy: 5.272 local terms energy: -296.980173 where: bonds (distance) C4'-P energy: -63.773 bonds (distance) P-C4' energy: -61.184 flat angles C4'-P-C4' energy: -58.610 flat angles P-C4'-P energy: -46.801 tors. eta vs tors. theta energy: -66.612 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -906.153394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.153394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.871355 (E_RNA) where: Base-Base interactions energy: -606.028 where: short stacking energy: -259.347 Base-Backbone interact. energy: 0.526 local terms energy: -305.368805 where: bonds (distance) C4'-P energy: -60.805 bonds (distance) P-C4' energy: -63.577 flat angles C4'-P-C4' energy: -71.247 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -69.307 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -827.853378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.853378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.836228 (E_RNA) where: Base-Base interactions energy: -540.005 where: short stacking energy: -223.182 Base-Backbone interact. energy: -1.298 local terms energy: -288.533163 where: bonds (distance) C4'-P energy: -60.709 bonds (distance) P-C4' energy: -75.078 flat angles C4'-P-C4' energy: -64.092 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 1.983 (S_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: 405 Temperature: 1.300000 Total energy: -786.366255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.366255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.182634 (E_RNA) where: Base-Base interactions energy: -514.082 where: short stacking energy: -216.217 Base-Backbone interact. energy: -1.887 local terms energy: -273.214105 where: bonds (distance) C4'-P energy: -67.382 bonds (distance) P-C4' energy: -55.470 flat angles C4'-P-C4' energy: -52.932 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -57.567 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. 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: -740.877275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.877275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.118371 (E_RNA) where: Base-Base interactions energy: -492.606 where: short stacking energy: -212.867 Base-Backbone interact. energy: -0.120 local terms energy: -249.393244 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -51.603 flat angles C4'-P-C4' energy: -63.778 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -54.416 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1241.901313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.901313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.948231 (E_RNA) where: Base-Base interactions energy: -891.540 where: short stacking energy: -358.765 Base-Backbone interact. energy: -0.476 local terms energy: -350.932484 where: bonds (distance) C4'-P energy: -57.898 bonds (distance) P-C4' energy: -72.136 flat angles C4'-P-C4' energy: -81.361 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -103.360 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1174.885107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.885107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.569338 (E_RNA) where: Base-Base interactions energy: -805.986 where: short stacking energy: -332.098 Base-Backbone interact. energy: 1.796 local terms energy: -371.379892 where: bonds (distance) C4'-P energy: -71.434 bonds (distance) P-C4' energy: -74.124 flat angles C4'-P-C4' energy: -73.974 flat angles P-C4'-P energy: -52.956 tors. eta vs tors. theta energy: -98.891 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1130.594506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.594506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.318740 (E_RNA) where: Base-Base interactions energy: -779.592 where: short stacking energy: -314.077 Base-Backbone interact. energy: -0.380 local terms energy: -351.347252 where: bonds (distance) C4'-P energy: -64.119 bonds (distance) P-C4' energy: -64.934 flat angles C4'-P-C4' energy: -74.233 flat angles P-C4'-P energy: -50.135 tors. eta vs tors. theta energy: -97.927 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -957.535598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.535598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.227864 (E_RNA) where: Base-Base interactions energy: -647.987 where: short stacking energy: -297.022 Base-Backbone interact. energy: -0.577 local terms energy: -309.663716 where: bonds (distance) C4'-P energy: -60.990 bonds (distance) P-C4' energy: -64.892 flat angles C4'-P-C4' energy: -69.224 flat angles P-C4'-P energy: -42.109 tors. eta vs tors. theta energy: -72.449 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -980.712325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.712325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.853209 (E_RNA) where: Base-Base interactions energy: -663.447 where: short stacking energy: -290.769 Base-Backbone interact. energy: -0.642 local terms energy: -316.765053 where: bonds (distance) C4'-P energy: -60.130 bonds (distance) P-C4' energy: -69.051 flat angles C4'-P-C4' energy: -65.334 flat angles P-C4'-P energy: -51.418 tors. eta vs tors. theta energy: -70.832 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -945.716117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.716117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.984243 (E_RNA) where: Base-Base interactions energy: -631.880 where: short stacking energy: -269.713 Base-Backbone interact. energy: -0.284 local terms energy: -319.819424 where: bonds (distance) C4'-P energy: -57.651 bonds (distance) P-C4' energy: -66.237 flat angles C4'-P-C4' energy: -73.889 flat angles P-C4'-P energy: -48.823 tors. eta vs tors. theta energy: -73.219 Dist. restrs. and SS energy: 6.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -862.887668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.887668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.094430 (E_RNA) where: Base-Base interactions energy: -577.558 where: short stacking energy: -240.141 Base-Backbone interact. energy: 0.340 local terms energy: -286.877346 where: bonds (distance) C4'-P energy: -61.213 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -65.449 flat angles P-C4'-P energy: -45.846 tors. eta vs tors. theta energy: -64.880 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -831.466140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.466140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.052641 (E_RNA) where: Base-Base interactions energy: -557.708 where: short stacking energy: -227.400 Base-Backbone interact. energy: -1.441 local terms energy: -273.903848 where: bonds (distance) C4'-P energy: -61.376 bonds (distance) P-C4' energy: -69.143 flat angles C4'-P-C4' energy: -60.456 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -52.592 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -754.888919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.888919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.819760 (E_RNA) where: Base-Base interactions energy: -506.611 where: short stacking energy: -210.566 Base-Backbone interact. energy: 0.531 local terms energy: -251.739781 where: bonds (distance) C4'-P energy: -54.503 bonds (distance) P-C4' energy: -54.837 flat angles C4'-P-C4' energy: -61.277 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 2.931 (S_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: 406 Temperature: 1.350000 Total energy: -718.327188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.327188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.684290 (E_RNA) where: Base-Base interactions energy: -470.823 where: short stacking energy: -206.697 Base-Backbone interact. energy: -0.266 local terms energy: -253.595270 where: bonds (distance) C4'-P energy: -57.451 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -62.356 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 6.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1266.240990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.240990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.953394 (E_RNA) where: Base-Base interactions energy: -870.028 where: short stacking energy: -339.295 Base-Backbone interact. energy: -0.561 local terms energy: -400.364230 where: bonds (distance) C4'-P energy: -72.274 bonds (distance) P-C4' energy: -77.247 flat angles C4'-P-C4' energy: -83.198 flat angles P-C4'-P energy: -59.068 tors. eta vs tors. theta energy: -108.577 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1159.267613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.267613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.257347 (E_RNA) where: Base-Base interactions energy: -787.953 where: short stacking energy: -347.773 Base-Backbone interact. energy: -0.982 local terms energy: -376.322173 where: bonds (distance) C4'-P energy: -62.781 bonds (distance) P-C4' energy: -71.895 flat angles C4'-P-C4' energy: -81.992 flat angles P-C4'-P energy: -55.040 tors. eta vs tors. theta energy: -104.614 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1156.423825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.423825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.447009 (E_RNA) where: Base-Base interactions energy: -813.819 where: short stacking energy: -328.384 Base-Backbone interact. energy: -0.051 local terms energy: -344.576899 where: bonds (distance) C4'-P energy: -63.558 bonds (distance) P-C4' energy: -66.475 flat angles C4'-P-C4' energy: -78.436 flat angles P-C4'-P energy: -49.383 tors. eta vs tors. theta energy: -86.724 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -997.340810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.340810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.515573 (E_RNA) where: Base-Base interactions energy: -665.360 where: short stacking energy: -292.055 Base-Backbone interact. energy: 3.145 local terms energy: -336.299760 where: bonds (distance) C4'-P energy: -67.054 bonds (distance) P-C4' energy: -69.541 flat angles C4'-P-C4' energy: -75.322 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -87.392 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -938.416414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.416414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.690607 (E_RNA) where: Base-Base interactions energy: -666.168 where: short stacking energy: -277.302 Base-Backbone interact. energy: -1.076 local terms energy: -272.446416 where: bonds (distance) C4'-P energy: -60.455 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -63.207 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -73.925 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -932.936452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.936452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.942080 (E_RNA) where: Base-Base interactions energy: -641.501 where: short stacking energy: -261.075 Base-Backbone interact. energy: 0.128 local terms energy: -293.569230 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -73.251 flat angles C4'-P-C4' energy: -57.096 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -73.574 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -867.232079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.232079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.068071 (E_RNA) where: Base-Base interactions energy: -576.419 where: short stacking energy: -269.826 Base-Backbone interact. energy: 0.242 local terms energy: -291.891730 where: bonds (distance) C4'-P energy: -56.042 bonds (distance) P-C4' energy: -63.304 flat angles C4'-P-C4' energy: -69.363 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -62.731 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -795.819919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.819919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.666341 (E_RNA) where: Base-Base interactions energy: -532.914 where: short stacking energy: -219.574 Base-Backbone interact. energy: -1.398 local terms energy: -262.354236 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -50.592 flat angles C4'-P-C4' energy: -60.306 flat angles P-C4'-P energy: -41.428 tors. eta vs tors. theta energy: -60.102 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -751.533354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.533354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.679643 (E_RNA) where: Base-Base interactions energy: -535.466 where: short stacking energy: -199.027 Base-Backbone interact. energy: -0.100 local terms energy: -222.114126 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -56.467 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -707.871747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.871747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.877495 (E_RNA) where: Base-Base interactions energy: -476.219 where: short stacking energy: -185.133 Base-Backbone interact. energy: -1.700 local terms energy: -232.958624 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -64.138 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1244.476729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.476729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.643895 (E_RNA) where: Base-Base interactions energy: -887.780 where: short stacking energy: -365.080 Base-Backbone interact. energy: -0.592 local terms energy: -357.272176 where: bonds (distance) C4'-P energy: -62.517 bonds (distance) P-C4' energy: -60.479 flat angles C4'-P-C4' energy: -78.380 flat angles P-C4'-P energy: -49.420 tors. eta vs tors. theta energy: -106.475 Dist. restrs. and SS energy: 1.167 (S_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: 408 Temperature: 0.950000 Total energy: -1149.284900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.284900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.450897 (E_RNA) where: Base-Base interactions energy: -803.864 where: short stacking energy: -329.107 Base-Backbone interact. energy: -0.202 local terms energy: -348.385549 where: bonds (distance) C4'-P energy: -55.908 bonds (distance) P-C4' energy: -73.541 flat angles C4'-P-C4' energy: -78.179 flat angles P-C4'-P energy: -45.956 tors. eta vs tors. theta energy: -94.802 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1148.316525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.316525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.408319 (E_RNA) where: Base-Base interactions energy: -808.362 where: short stacking energy: -331.424 Base-Backbone interact. energy: -0.252 local terms energy: -340.795158 where: bonds (distance) C4'-P energy: -57.075 bonds (distance) P-C4' energy: -67.350 flat angles C4'-P-C4' energy: -74.208 flat angles P-C4'-P energy: -43.945 tors. eta vs tors. theta energy: -98.218 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -993.600991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.600991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.897419 (E_RNA) where: Base-Base interactions energy: -676.654 where: short stacking energy: -315.166 Base-Backbone interact. energy: -1.121 local terms energy: -320.121868 where: bonds (distance) C4'-P energy: -61.039 bonds (distance) P-C4' energy: -64.565 flat angles C4'-P-C4' energy: -70.444 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -83.080 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -953.857179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.857179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.870120 (E_RNA) where: Base-Base interactions energy: -657.199 where: short stacking energy: -284.145 Base-Backbone interact. energy: -0.617 local terms energy: -297.054513 where: bonds (distance) C4'-P energy: -54.524 bonds (distance) P-C4' energy: -68.929 flat angles C4'-P-C4' energy: -63.582 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -68.545 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -922.084875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.084875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.054176 (E_RNA) where: Base-Base interactions energy: -612.159 where: short stacking energy: -277.707 Base-Backbone interact. energy: 4.189 local terms energy: -319.084709 where: bonds (distance) C4'-P energy: -71.208 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -61.121 flat angles P-C4'-P energy: -42.842 tors. eta vs tors. theta energy: -87.253 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -870.358228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.358228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.208846 (E_RNA) where: Base-Base interactions energy: -599.413 where: short stacking energy: -259.501 Base-Backbone interact. energy: 0.596 local terms energy: -274.391133 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -55.271 flat angles C4'-P-C4' energy: -67.300 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -75.796 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -806.184470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.184470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.769930 (E_RNA) where: Base-Base interactions energy: -523.809 where: short stacking energy: -219.242 Base-Backbone interact. energy: 0.290 local terms energy: -283.250017 where: bonds (distance) C4'-P energy: -64.987 bonds (distance) P-C4' energy: -57.410 flat angles C4'-P-C4' energy: -58.731 flat angles P-C4'-P energy: -45.138 tors. eta vs tors. theta energy: -56.984 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -741.703337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.703337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.663134 (E_RNA) where: Base-Base interactions energy: -501.490 where: short stacking energy: -206.035 Base-Backbone interact. energy: -1.141 local terms energy: -248.032442 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -60.657 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -48.850 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 8.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -775.462008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.462008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.942101 (E_RNA) where: Base-Base interactions energy: -525.700 where: short stacking energy: -209.187 Base-Backbone interact. energy: 0.575 local terms energy: -252.816620 where: bonds (distance) C4'-P energy: -58.995 bonds (distance) P-C4' energy: -71.833 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1228.226500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.226500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.883380 (E_RNA) where: Base-Base interactions energy: -856.441 where: short stacking energy: -350.147 Base-Backbone interact. energy: -0.764 local terms energy: -372.679230 where: bonds (distance) C4'-P energy: -61.812 bonds (distance) P-C4' energy: -73.512 flat angles C4'-P-C4' energy: -79.335 flat angles P-C4'-P energy: -50.197 tors. eta vs tors. theta energy: -107.823 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1163.277074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.277074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.623265 (E_RNA) where: Base-Base interactions energy: -802.175 where: short stacking energy: -340.312 Base-Backbone interact. energy: 1.595 local terms energy: -368.043655 where: bonds (distance) C4'-P energy: -71.959 bonds (distance) P-C4' energy: -64.977 flat angles C4'-P-C4' energy: -77.172 flat angles P-C4'-P energy: -55.754 tors. eta vs tors. theta energy: -98.181 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1125.927865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.927865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.351823 (E_RNA) where: Base-Base interactions energy: -788.934 where: short stacking energy: -323.738 Base-Backbone interact. energy: 1.144 local terms energy: -341.561564 where: bonds (distance) C4'-P energy: -65.256 bonds (distance) P-C4' energy: -61.914 flat angles C4'-P-C4' energy: -74.135 flat angles P-C4'-P energy: -42.097 tors. eta vs tors. theta energy: -98.160 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1020.625104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.625104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.087219 (E_RNA) where: Base-Base interactions energy: -678.046 where: short stacking energy: -289.928 Base-Backbone interact. energy: -1.331 local terms energy: -346.710868 where: bonds (distance) C4'-P energy: -61.448 bonds (distance) P-C4' energy: -73.631 flat angles C4'-P-C4' energy: -70.449 flat angles P-C4'-P energy: -56.644 tors. eta vs tors. theta energy: -84.539 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -955.614254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.614254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.318189 (E_RNA) where: Base-Base interactions energy: -641.517 where: short stacking energy: -288.623 Base-Backbone interact. energy: 2.666 local terms energy: -318.467008 where: bonds (distance) C4'-P energy: -60.729 bonds (distance) P-C4' energy: -63.361 flat angles C4'-P-C4' energy: -77.683 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -81.362 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -919.011917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.011917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.205359 (E_RNA) where: Base-Base interactions energy: -639.397 where: short stacking energy: -291.030 Base-Backbone interact. energy: 0.879 local terms energy: -282.686718 where: bonds (distance) C4'-P energy: -59.175 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -64.696 flat angles P-C4'-P energy: -45.722 tors. eta vs tors. theta energy: -75.739 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -866.581173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.581173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.326162 (E_RNA) where: Base-Base interactions energy: -587.679 where: short stacking energy: -251.084 Base-Backbone interact. energy: -2.008 local terms energy: -278.639230 where: bonds (distance) C4'-P energy: -57.714 bonds (distance) P-C4' energy: -57.308 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -45.859 tors. eta vs tors. theta energy: -65.991 Dist. restrs. and SS energy: 1.745 (S_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: 409 Temperature: 1.250000 Total energy: -772.037979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.037979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.406555 (E_RNA) where: Base-Base interactions energy: -497.751 where: short stacking energy: -216.942 Base-Backbone interact. energy: -0.634 local terms energy: -278.020632 where: bonds (distance) C4'-P energy: -55.141 bonds (distance) P-C4' energy: -64.647 flat angles C4'-P-C4' energy: -66.490 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -56.837 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -766.775711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.775711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.180990 (E_RNA) where: Base-Base interactions energy: -519.725 where: short stacking energy: -225.039 Base-Backbone interact. energy: 5.808 local terms energy: -256.264707 where: bonds (distance) C4'-P energy: -60.676 bonds (distance) P-C4' energy: -55.401 flat angles C4'-P-C4' energy: -59.945 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -748.626455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.626455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.487794 (E_RNA) where: Base-Base interactions energy: -502.859 where: short stacking energy: -189.032 Base-Backbone interact. energy: -1.339 local terms energy: -249.289619 where: bonds (distance) C4'-P energy: -66.692 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -53.757 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1256.963997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.963997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.556273 (E_RNA) where: Base-Base interactions energy: -875.330 where: short stacking energy: -352.349 Base-Backbone interact. energy: 1.709 local terms energy: -383.935204 where: bonds (distance) C4'-P energy: -76.626 bonds (distance) P-C4' energy: -56.627 flat angles C4'-P-C4' energy: -84.878 flat angles P-C4'-P energy: -53.393 tors. eta vs tors. theta energy: -112.410 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1168.247088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.247088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.195048 (E_RNA) where: Base-Base interactions energy: -823.986 where: short stacking energy: -336.200 Base-Backbone interact. energy: -0.864 local terms energy: -349.345484 where: bonds (distance) C4'-P energy: -73.182 bonds (distance) P-C4' energy: -70.199 flat angles C4'-P-C4' energy: -73.883 flat angles P-C4'-P energy: -44.935 tors. eta vs tors. theta energy: -87.146 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1106.506163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.506163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.687040 (E_RNA) where: Base-Base interactions energy: -757.599 where: short stacking energy: -306.579 Base-Backbone interact. energy: -1.263 local terms energy: -350.824696 where: bonds (distance) C4'-P energy: -66.659 bonds (distance) P-C4' energy: -69.398 flat angles C4'-P-C4' energy: -76.716 flat angles P-C4'-P energy: -50.920 tors. eta vs tors. theta energy: -87.132 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1041.189414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.189414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.175516 (E_RNA) where: Base-Base interactions energy: -711.824 where: short stacking energy: -297.029 Base-Backbone interact. energy: -0.844 local terms energy: -331.508336 where: bonds (distance) C4'-P energy: -61.607 bonds (distance) P-C4' energy: -60.767 flat angles C4'-P-C4' energy: -69.249 flat angles P-C4'-P energy: -50.174 tors. eta vs tors. theta energy: -89.710 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -988.252649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.252649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.913107 (E_RNA) where: Base-Base interactions energy: -662.896 where: short stacking energy: -277.746 Base-Backbone interact. energy: -0.766 local terms energy: -327.250636 where: bonds (distance) C4'-P energy: -67.836 bonds (distance) P-C4' energy: -60.291 flat angles C4'-P-C4' energy: -62.520 flat angles P-C4'-P energy: -53.508 tors. eta vs tors. theta energy: -83.095 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -921.028675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.028675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.047485 (E_RNA) where: Base-Base interactions energy: -632.238 where: short stacking energy: -275.274 Base-Backbone interact. energy: 0.467 local terms energy: -294.277113 where: bonds (distance) C4'-P energy: -59.153 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -68.494 flat angles P-C4'-P energy: -45.247 tors. eta vs tors. theta energy: -76.049 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -871.453857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.453857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.468730 (E_RNA) where: Base-Base interactions energy: -587.831 where: short stacking energy: -273.839 Base-Backbone interact. energy: 2.048 local terms energy: -288.686128 where: bonds (distance) C4'-P energy: -54.234 bonds (distance) P-C4' energy: -60.726 flat angles C4'-P-C4' energy: -63.186 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -70.346 Dist. restrs. and SS energy: 3.015 (S_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: 410 Temperature: 1.250000 Total energy: -818.609856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.609856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.059779 (E_RNA) where: Base-Base interactions energy: -545.832 where: short stacking energy: -239.157 Base-Backbone interact. energy: -1.808 local terms energy: -272.419485 where: bonds (distance) C4'-P energy: -52.788 bonds (distance) P-C4' energy: -59.461 flat angles C4'-P-C4' energy: -65.973 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -62.113 Dist. restrs. and SS energy: 1.450 (S_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: 410 Temperature: 1.300000 Total energy: -799.981088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.981088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.198195 (E_RNA) where: Base-Base interactions energy: -533.089 where: short stacking energy: -210.512 Base-Backbone interact. energy: 0.518 local terms energy: -272.627074 where: bonds (distance) C4'-P energy: -67.208 bonds (distance) P-C4' energy: -54.830 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -43.290 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 5.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -714.989088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.989088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.165648 (E_RNA) where: Base-Base interactions energy: -489.575 where: short stacking energy: -204.584 Base-Backbone interact. energy: -1.612 local terms energy: -226.978915 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -63.321 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1251.160439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.160439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.738542 (E_RNA) where: Base-Base interactions energy: -885.214 where: short stacking energy: -342.956 Base-Backbone interact. energy: -2.228 local terms energy: -365.296625 where: bonds (distance) C4'-P energy: -62.226 bonds (distance) P-C4' energy: -70.498 flat angles C4'-P-C4' energy: -74.217 flat angles P-C4'-P energy: -50.569 tors. eta vs tors. theta energy: -107.787 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1165.365902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.365902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.158981 (E_RNA) where: Base-Base interactions energy: -795.436 where: short stacking energy: -329.594 Base-Backbone interact. energy: -0.731 local terms energy: -373.992284 where: bonds (distance) C4'-P energy: -70.610 bonds (distance) P-C4' energy: -70.584 flat angles C4'-P-C4' energy: -75.987 flat angles P-C4'-P energy: -59.690 tors. eta vs tors. theta energy: -97.120 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1094.343044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.343044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.927460 (E_RNA) where: Base-Base interactions energy: -751.886 where: short stacking energy: -323.797 Base-Backbone interact. energy: -1.951 local terms energy: -342.090571 where: bonds (distance) C4'-P energy: -61.067 bonds (distance) P-C4' energy: -69.331 flat angles C4'-P-C4' energy: -66.612 flat angles P-C4'-P energy: -53.959 tors. eta vs tors. theta energy: -91.121 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1075.800252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.800252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.782399 (E_RNA) where: Base-Base interactions energy: -740.854 where: short stacking energy: -309.996 Base-Backbone interact. energy: -0.569 local terms energy: -338.359435 where: bonds (distance) C4'-P energy: -56.919 bonds (distance) P-C4' energy: -72.253 flat angles C4'-P-C4' energy: -69.282 flat angles P-C4'-P energy: -44.298 tors. eta vs tors. theta energy: -95.608 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1015.584310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.584310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.933315 (E_RNA) where: Base-Base interactions energy: -690.049 where: short stacking energy: -289.354 Base-Backbone interact. energy: -1.418 local terms energy: -328.466501 where: bonds (distance) C4'-P energy: -65.128 bonds (distance) P-C4' energy: -64.909 flat angles C4'-P-C4' energy: -67.311 flat angles P-C4'-P energy: -48.342 tors. eta vs tors. theta energy: -82.778 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -884.424293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.424293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.411026 (E_RNA) where: Base-Base interactions energy: -594.176 where: short stacking energy: -254.015 Base-Backbone interact. energy: 1.402 local terms energy: -295.637125 where: bonds (distance) C4'-P energy: -58.434 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -66.801 flat angles P-C4'-P energy: -48.216 tors. eta vs tors. theta energy: -68.043 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -880.906665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.906665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.411860 (E_RNA) where: Base-Base interactions energy: -586.253 where: short stacking energy: -258.673 Base-Backbone interact. energy: 2.137 local terms energy: -301.296023 where: bonds (distance) C4'-P energy: -65.715 bonds (distance) P-C4' energy: -60.003 flat angles C4'-P-C4' energy: -63.893 flat angles P-C4'-P energy: -44.810 tors. eta vs tors. theta energy: -66.874 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -828.174998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.174998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.858363 (E_RNA) where: Base-Base interactions energy: -564.884 where: short stacking energy: -248.805 Base-Backbone interact. energy: 0.705 local terms energy: -265.679244 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -62.643 flat angles C4'-P-C4' energy: -64.698 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -55.417 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -771.610973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.610973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.416036 (E_RNA) where: Base-Base interactions energy: -525.860 where: short stacking energy: -225.024 Base-Backbone interact. energy: -0.471 local terms energy: -247.085203 where: bonds (distance) C4'-P energy: -61.617 bonds (distance) P-C4' energy: -60.978 flat angles C4'-P-C4' energy: -58.233 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. 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: -736.759024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.759024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.457594 (E_RNA) where: Base-Base interactions energy: -498.228 where: short stacking energy: -213.984 Base-Backbone interact. energy: -0.415 local terms energy: -242.814772 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -66.107 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1238.686269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.686269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.140027 (E_RNA) where: Base-Base interactions energy: -866.529 where: short stacking energy: -348.522 Base-Backbone interact. energy: -2.877 local terms energy: -377.734124 where: bonds (distance) C4'-P energy: -61.777 bonds (distance) P-C4' energy: -67.595 flat angles C4'-P-C4' energy: -81.325 flat angles P-C4'-P energy: -60.380 tors. eta vs tors. theta energy: -106.658 Dist. restrs. and SS energy: 8.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1190.174880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.174880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.769146 (E_RNA) where: Base-Base interactions energy: -832.105 where: short stacking energy: -334.148 Base-Backbone interact. energy: 4.397 local terms energy: -364.061184 where: bonds (distance) C4'-P energy: -69.434 bonds (distance) P-C4' energy: -67.976 flat angles C4'-P-C4' energy: -76.618 flat angles P-C4'-P energy: -53.269 tors. eta vs tors. theta energy: -96.763 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1122.473241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.473241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.095499 (E_RNA) where: Base-Base interactions energy: -773.933 where: short stacking energy: -340.673 Base-Backbone interact. energy: -2.820 local terms energy: -349.341933 where: bonds (distance) C4'-P energy: -66.750 bonds (distance) P-C4' energy: -65.119 flat angles C4'-P-C4' energy: -67.820 flat angles P-C4'-P energy: -49.725 tors. eta vs tors. theta energy: -99.928 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1038.175618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.175618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.560166 (E_RNA) where: Base-Base interactions energy: -687.807 where: short stacking energy: -310.146 Base-Backbone interact. energy: -1.284 local terms energy: -349.469220 where: bonds (distance) C4'-P energy: -61.009 bonds (distance) P-C4' energy: -62.893 flat angles C4'-P-C4' energy: -78.886 flat angles P-C4'-P energy: -57.027 tors. eta vs tors. theta energy: -89.654 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -997.539333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.539333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.084068 (E_RNA) where: Base-Base interactions energy: -692.668 where: short stacking energy: -294.449 Base-Backbone interact. energy: -1.508 local terms energy: -303.907250 where: bonds (distance) C4'-P energy: -53.509 bonds (distance) P-C4' energy: -56.914 flat angles C4'-P-C4' energy: -62.353 flat angles P-C4'-P energy: -46.615 tors. eta vs tors. theta energy: -84.516 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -936.691264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.691264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.633101 (E_RNA) where: Base-Base interactions energy: -634.521 where: short stacking energy: -280.166 Base-Backbone interact. energy: -0.382 local terms energy: -308.730292 where: bonds (distance) C4'-P energy: -59.150 bonds (distance) P-C4' energy: -56.151 flat angles C4'-P-C4' energy: -65.923 flat angles P-C4'-P energy: -46.197 tors. eta vs tors. theta energy: -81.308 Dist. restrs. and SS energy: 6.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -863.963418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.963418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.771602 (E_RNA) where: Base-Base interactions energy: -578.944 where: short stacking energy: -229.039 Base-Backbone interact. energy: -2.265 local terms energy: -284.561878 where: bonds (distance) C4'-P energy: -56.395 bonds (distance) P-C4' energy: -64.684 flat angles C4'-P-C4' energy: -57.140 flat angles P-C4'-P energy: -41.051 tors. eta vs tors. theta energy: -65.292 Dist. restrs. and SS energy: 1.808 (S_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: 412 Temperature: 1.250000 Total energy: -825.310967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.310967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.454217 (E_RNA) where: Base-Base interactions energy: -554.133 where: short stacking energy: -215.942 Base-Backbone interact. energy: -1.352 local terms energy: -271.969887 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -74.443 flat angles C4'-P-C4' energy: -62.195 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 2.143 (S_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: 412 Temperature: 1.300000 Total energy: -787.258630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.258630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.456903 (E_RNA) where: Base-Base interactions energy: -517.407 where: short stacking energy: -238.165 Base-Backbone interact. energy: -0.518 local terms energy: -273.531916 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -58.989 flat angles C4'-P-C4' energy: -67.375 flat angles P-C4'-P energy: -40.840 tors. eta vs tors. theta energy: -56.131 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -739.012488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.012488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.726031 (E_RNA) where: Base-Base interactions energy: -490.252 where: short stacking energy: -196.231 Base-Backbone interact. energy: 0.225 local terms energy: -250.699134 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -59.383 flat angles C4'-P-C4' energy: -66.324 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1255.570686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.570686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.107965 (E_RNA) where: Base-Base interactions energy: -875.076 where: short stacking energy: -358.131 Base-Backbone interact. energy: -1.677 local terms energy: -381.355580 where: bonds (distance) C4'-P energy: -65.079 bonds (distance) P-C4' energy: -63.966 flat angles C4'-P-C4' energy: -79.458 flat angles P-C4'-P energy: -56.541 tors. eta vs tors. theta energy: -116.311 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1194.678989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.678989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.106699 (E_RNA) where: Base-Base interactions energy: -819.603 where: short stacking energy: -353.404 Base-Backbone interact. energy: -2.950 local terms energy: -373.554562 where: bonds (distance) C4'-P energy: -74.190 bonds (distance) P-C4' energy: -72.554 flat angles C4'-P-C4' energy: -79.553 flat angles P-C4'-P energy: -52.236 tors. eta vs tors. theta energy: -95.021 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1086.570694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.570694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.788054 (E_RNA) where: Base-Base interactions energy: -748.415 where: short stacking energy: -316.155 Base-Backbone interact. energy: -2.260 local terms energy: -342.112314 where: bonds (distance) C4'-P energy: -61.367 bonds (distance) P-C4' energy: -72.976 flat angles C4'-P-C4' energy: -70.681 flat angles P-C4'-P energy: -49.785 tors. eta vs tors. theta energy: -87.302 Dist. restrs. and SS energy: 6.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1068.158643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.158643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.333846 (E_RNA) where: Base-Base interactions energy: -712.860 where: short stacking energy: -322.420 Base-Backbone interact. energy: -0.491 local terms energy: -354.983099 where: bonds (distance) C4'-P energy: -64.439 bonds (distance) P-C4' energy: -66.409 flat angles C4'-P-C4' energy: -76.208 flat angles P-C4'-P energy: -50.416 tors. eta vs tors. theta energy: -97.510 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -987.224201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.224201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.367453 (E_RNA) where: Base-Base interactions energy: -670.936 where: short stacking energy: -299.116 Base-Backbone interact. energy: -0.497 local terms energy: -318.934321 where: bonds (distance) C4'-P energy: -67.473 bonds (distance) P-C4' energy: -59.242 flat angles C4'-P-C4' energy: -67.247 flat angles P-C4'-P energy: -46.200 tors. eta vs tors. theta energy: -78.773 Dist. restrs. and SS energy: 3.143 (S_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: 413 Temperature: 1.150000 Total energy: -905.303089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.303089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.872592 (E_RNA) where: Base-Base interactions energy: -609.734 where: short stacking energy: -244.881 Base-Backbone interact. energy: -0.388 local terms energy: -296.750294 where: bonds (distance) C4'-P energy: -75.120 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -62.128 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -71.302 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -831.630439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.630439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.557141 (E_RNA) where: Base-Base interactions energy: -555.370 where: short stacking energy: -229.276 Base-Backbone interact. energy: -1.776 local terms energy: -275.411543 where: bonds (distance) C4'-P energy: -52.941 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -60.297 flat angles P-C4'-P energy: -47.642 tors. eta vs tors. theta energy: -62.524 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -831.201630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.201630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.853288 (E_RNA) where: Base-Base interactions energy: -557.891 where: short stacking energy: -236.803 Base-Backbone interact. energy: -0.333 local terms energy: -275.629143 where: bonds (distance) C4'-P energy: -52.110 bonds (distance) P-C4' energy: -58.316 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -44.914 tors. eta vs tors. theta energy: -61.273 Dist. restrs. and SS energy: 2.652 (S_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: 413 Temperature: 1.300000 Total energy: -751.815953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.815953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.077354 (E_RNA) where: Base-Base interactions energy: -519.959 where: short stacking energy: -226.692 Base-Backbone interact. energy: 1.529 local terms energy: -235.647633 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -59.076 flat angles C4'-P-C4' energy: -59.241 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -53.047 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -753.835094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.835094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.391499 (E_RNA) where: Base-Base interactions energy: -528.125 where: short stacking energy: -227.489 Base-Backbone interact. energy: -2.070 local terms energy: -225.197154 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1260.338927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.338927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.636200 (E_RNA) where: Base-Base interactions energy: -886.549 where: short stacking energy: -370.275 Base-Backbone interact. energy: -0.923 local terms energy: -374.164042 where: bonds (distance) C4'-P energy: -64.059 bonds (distance) P-C4' energy: -74.370 flat angles C4'-P-C4' energy: -79.689 flat angles P-C4'-P energy: -47.611 tors. eta vs tors. theta energy: -108.435 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1183.011862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.011862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.692179 (E_RNA) where: Base-Base interactions energy: -822.138 where: short stacking energy: -343.783 Base-Backbone interact. energy: -3.084 local terms energy: -365.469923 where: bonds (distance) C4'-P energy: -64.318 bonds (distance) P-C4' energy: -67.890 flat angles C4'-P-C4' energy: -86.478 flat angles P-C4'-P energy: -53.618 tors. eta vs tors. theta energy: -93.165 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1101.130869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.130869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.521643 (E_RNA) where: Base-Base interactions energy: -756.087 where: short stacking energy: -326.189 Base-Backbone interact. energy: -0.006 local terms energy: -347.428518 where: bonds (distance) C4'-P energy: -70.182 bonds (distance) P-C4' energy: -63.938 flat angles C4'-P-C4' energy: -73.036 flat angles P-C4'-P energy: -48.520 tors. eta vs tors. theta energy: -91.753 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1058.028335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.028335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.807523 (E_RNA) where: Base-Base interactions energy: -706.023 where: short stacking energy: -314.299 Base-Backbone interact. energy: -1.436 local terms energy: -351.348465 where: bonds (distance) C4'-P energy: -64.605 bonds (distance) P-C4' energy: -77.493 flat angles C4'-P-C4' energy: -71.951 flat angles P-C4'-P energy: -45.425 tors. eta vs tors. theta energy: -91.875 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -926.576066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.576066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.602605 (E_RNA) where: Base-Base interactions energy: -634.556 where: short stacking energy: -271.282 Base-Backbone interact. energy: -0.939 local terms energy: -293.108068 where: bonds (distance) C4'-P energy: -55.703 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -70.589 flat angles P-C4'-P energy: -43.200 tors. eta vs tors. theta energy: -71.651 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -940.199806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.199806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.188478 (E_RNA) where: Base-Base interactions energy: -641.050 where: short stacking energy: -265.982 Base-Backbone interact. energy: -2.114 local terms energy: -301.025296 where: bonds (distance) C4'-P energy: -57.078 bonds (distance) P-C4' energy: -66.260 flat angles C4'-P-C4' energy: -65.278 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -74.244 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -871.156462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.156462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.623829 (E_RNA) where: Base-Base interactions energy: -564.706 where: short stacking energy: -239.476 Base-Backbone interact. energy: 0.344 local terms energy: -308.261909 where: bonds (distance) C4'-P energy: -57.260 bonds (distance) P-C4' energy: -69.979 flat angles C4'-P-C4' energy: -72.496 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -72.895 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -832.514204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.514204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.278844 (E_RNA) where: Base-Base interactions energy: -563.312 where: short stacking energy: -239.922 Base-Backbone interact. energy: -0.920 local terms energy: -270.047245 where: bonds (distance) C4'-P energy: -53.627 bonds (distance) P-C4' energy: -54.426 flat angles C4'-P-C4' energy: -66.549 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -67.678 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. 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: -775.058826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.058826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.067670 (E_RNA) where: Base-Base interactions energy: -531.586 where: short stacking energy: -211.752 Base-Backbone interact. energy: 1.075 local terms energy: -247.557220 where: bonds (distance) C4'-P energy: -60.987 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 3.009 (S_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: 414 Temperature: 1.350000 Total energy: -720.117231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.117231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.226494 (E_RNA) where: Base-Base interactions energy: -458.160 where: short stacking energy: -169.602 Base-Backbone interact. energy: -2.189 local terms energy: -260.876859 where: bonds (distance) C4'-P energy: -54.100 bonds (distance) P-C4' energy: -61.092 flat angles C4'-P-C4' energy: -58.472 flat angles P-C4'-P energy: -43.667 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1248.233192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.233192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.979621 (E_RNA) where: Base-Base interactions energy: -871.275 where: short stacking energy: -358.899 Base-Backbone interact. energy: -0.640 local terms energy: -382.064931 where: bonds (distance) C4'-P energy: -64.911 bonds (distance) P-C4' energy: -71.419 flat angles C4'-P-C4' energy: -75.273 flat angles P-C4'-P energy: -54.304 tors. eta vs tors. theta energy: -116.158 Dist. restrs. and SS energy: 5.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1172.777908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.777908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.316238 (E_RNA) where: Base-Base interactions energy: -817.037 where: short stacking energy: -348.201 Base-Backbone interact. energy: -0.949 local terms energy: -360.330166 where: bonds (distance) C4'-P energy: -65.342 bonds (distance) P-C4' energy: -67.355 flat angles C4'-P-C4' energy: -74.633 flat angles P-C4'-P energy: -52.834 tors. eta vs tors. theta energy: -100.166 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1111.855800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.855800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.957619 (E_RNA) where: Base-Base interactions energy: -776.411 where: short stacking energy: -315.051 Base-Backbone interact. energy: 0.601 local terms energy: -337.148343 where: bonds (distance) C4'-P energy: -66.816 bonds (distance) P-C4' energy: -62.905 flat angles C4'-P-C4' energy: -76.650 flat angles P-C4'-P energy: -46.721 tors. eta vs tors. theta energy: -84.057 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1064.650111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.650111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.750354 (E_RNA) where: Base-Base interactions energy: -721.142 where: short stacking energy: -304.944 Base-Backbone interact. energy: -1.662 local terms energy: -343.945945 where: bonds (distance) C4'-P energy: -64.250 bonds (distance) P-C4' energy: -65.965 flat angles C4'-P-C4' energy: -76.578 flat angles P-C4'-P energy: -52.397 tors. eta vs tors. theta energy: -84.756 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -933.811648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.811648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.050745 (E_RNA) where: Base-Base interactions energy: -639.414 where: short stacking energy: -278.011 Base-Backbone interact. energy: -0.493 local terms energy: -299.144173 where: bonds (distance) C4'-P energy: -55.005 bonds (distance) P-C4' energy: -61.632 flat angles C4'-P-C4' energy: -71.851 flat angles P-C4'-P energy: -41.940 tors. eta vs tors. theta energy: -68.716 Dist. restrs. and SS energy: 5.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -928.308963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.308963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.794828 (E_RNA) where: Base-Base interactions energy: -619.650 where: short stacking energy: -249.044 Base-Backbone interact. energy: -2.283 local terms energy: -309.861548 where: bonds (distance) C4'-P energy: -56.152 bonds (distance) P-C4' energy: -72.035 flat angles C4'-P-C4' energy: -72.609 flat angles P-C4'-P energy: -42.031 tors. eta vs tors. theta energy: -67.034 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -875.736557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.736557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.590575 (E_RNA) where: Base-Base interactions energy: -563.971 where: short stacking energy: -236.739 Base-Backbone interact. energy: -1.991 local terms energy: -312.627672 where: bonds (distance) C4'-P energy: -68.963 bonds (distance) P-C4' energy: -70.611 flat angles C4'-P-C4' energy: -73.209 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -63.264 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -827.844281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.844281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.607807 (E_RNA) where: Base-Base interactions energy: -562.891 where: short stacking energy: -244.191 Base-Backbone interact. energy: -0.561 local terms energy: -265.155862 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -65.121 flat angles P-C4'-P energy: -41.203 tors. eta vs tors. theta energy: -66.375 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -778.922314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.922314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.093504 (E_RNA) where: Base-Base interactions energy: -537.933 where: short stacking energy: -223.765 Base-Backbone interact. energy: 0.621 local terms energy: -246.781217 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -61.327 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -54.190 Dist. restrs. and SS energy: 5.171 (S_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: 415 Temperature: 1.350000 Total energy: -760.236977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.236977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.794630 (E_RNA) where: Base-Base interactions energy: -509.118 where: short stacking energy: -214.163 Base-Backbone interact. energy: 1.211 local terms energy: -254.887508 where: bonds (distance) C4'-P energy: -56.841 bonds (distance) P-C4' energy: -54.294 flat angles C4'-P-C4' energy: -60.659 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1265.699103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.699103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.746805 (E_RNA) where: Base-Base interactions energy: -880.368 where: short stacking energy: -355.829 Base-Backbone interact. energy: -3.389 local terms energy: -383.989820 where: bonds (distance) C4'-P energy: -78.007 bonds (distance) P-C4' energy: -70.915 flat angles C4'-P-C4' energy: -75.094 flat angles P-C4'-P energy: -44.032 tors. eta vs tors. theta energy: -115.942 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1161.214221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.214221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.323184 (E_RNA) where: Base-Base interactions energy: -823.190 where: short stacking energy: -340.427 Base-Backbone interact. energy: 0.624 local terms energy: -339.757116 where: bonds (distance) C4'-P energy: -61.429 bonds (distance) P-C4' energy: -70.099 flat angles C4'-P-C4' energy: -72.680 flat angles P-C4'-P energy: -43.364 tors. eta vs tors. theta energy: -92.185 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1101.989520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.989520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.992273 (E_RNA) where: Base-Base interactions energy: -775.684 where: short stacking energy: -312.645 Base-Backbone interact. energy: -2.521 local terms energy: -324.788077 where: bonds (distance) C4'-P energy: -58.056 bonds (distance) P-C4' energy: -64.434 flat angles C4'-P-C4' energy: -71.035 flat angles P-C4'-P energy: -44.302 tors. eta vs tors. theta energy: -86.961 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1057.583407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.583407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.353810 (E_RNA) where: Base-Base interactions energy: -715.349 where: short stacking energy: -308.197 Base-Backbone interact. energy: -1.870 local terms energy: -341.135167 where: bonds (distance) C4'-P energy: -76.095 bonds (distance) P-C4' energy: -57.935 flat angles C4'-P-C4' energy: -74.104 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -91.096 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. 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: -929.322836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.322836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.473395 (E_RNA) where: Base-Base interactions energy: -608.645 where: short stacking energy: -255.060 Base-Backbone interact. energy: -1.037 local terms energy: -322.791511 where: bonds (distance) C4'-P energy: -70.370 bonds (distance) P-C4' energy: -72.876 flat angles C4'-P-C4' energy: -60.179 flat angles P-C4'-P energy: -57.104 tors. eta vs tors. theta energy: -62.263 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -940.832748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.832748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.146675 (E_RNA) where: Base-Base interactions energy: -634.254 where: short stacking energy: -250.543 Base-Backbone interact. energy: -0.577 local terms energy: -307.315825 where: bonds (distance) C4'-P energy: -56.891 bonds (distance) P-C4' energy: -67.938 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -47.632 tors. eta vs tors. theta energy: -78.787 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -865.342621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.342621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.378655 (E_RNA) where: Base-Base interactions energy: -577.739 where: short stacking energy: -243.365 Base-Backbone interact. energy: 1.339 local terms energy: -289.978789 where: bonds (distance) C4'-P energy: -53.029 bonds (distance) P-C4' energy: -57.323 flat angles C4'-P-C4' energy: -65.649 flat angles P-C4'-P energy: -51.608 tors. eta vs tors. theta energy: -62.370 Dist. restrs. and SS energy: 1.036 (S_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: -810.454584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.454584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.428489 (E_RNA) where: Base-Base interactions energy: -522.186 where: short stacking energy: -214.682 Base-Backbone interact. energy: -0.442 local terms energy: -288.800882 where: bonds (distance) C4'-P energy: -68.661 bonds (distance) P-C4' energy: -55.917 flat angles C4'-P-C4' energy: -66.349 flat angles P-C4'-P energy: -42.073 tors. eta vs tors. theta energy: -55.801 Dist. restrs. and SS energy: 0.974 (S_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: 416 Temperature: 1.300000 Total energy: -793.755582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.755582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.461568 (E_RNA) where: Base-Base interactions energy: -535.080 where: short stacking energy: -222.165 Base-Backbone interact. energy: -0.105 local terms energy: -259.276959 where: bonds (distance) C4'-P energy: -55.272 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -54.232 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -55.845 Dist. restrs. and SS energy: 0.706 (S_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: -769.187401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.187401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.717688 (E_RNA) where: Base-Base interactions energy: -529.656 where: short stacking energy: -210.582 Base-Backbone interact. energy: -0.310 local terms energy: -246.751506 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -52.587 flat angles C4'-P-C4' energy: -66.638 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -61.909 Dist. restrs. and SS energy: 7.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1269.177349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.177349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.223595 (E_RNA) where: Base-Base interactions energy: -890.622 where: short stacking energy: -365.151 Base-Backbone interact. energy: -1.885 local terms energy: -378.717412 where: bonds (distance) C4'-P energy: -64.975 bonds (distance) P-C4' energy: -70.514 flat angles C4'-P-C4' energy: -73.899 flat angles P-C4'-P energy: -55.835 tors. eta vs tors. theta energy: -113.495 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1187.437353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.437353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.786273 (E_RNA) where: Base-Base interactions energy: -823.890 where: short stacking energy: -331.089 Base-Backbone interact. energy: -2.836 local terms energy: -362.059707 where: bonds (distance) C4'-P energy: -68.613 bonds (distance) P-C4' energy: -61.409 flat angles C4'-P-C4' energy: -73.289 flat angles P-C4'-P energy: -55.826 tors. eta vs tors. theta energy: -102.923 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1086.608793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.608793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.272277 (E_RNA) where: Base-Base interactions energy: -746.767 where: short stacking energy: -309.282 Base-Backbone interact. energy: -0.331 local terms energy: -341.174561 where: bonds (distance) C4'-P energy: -63.398 bonds (distance) P-C4' energy: -68.202 flat angles C4'-P-C4' energy: -67.707 flat angles P-C4'-P energy: -45.605 tors. eta vs tors. theta energy: -96.263 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1075.019494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.019494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.809001 (E_RNA) where: Base-Base interactions energy: -726.434 where: short stacking energy: -306.033 Base-Backbone interact. energy: -0.847 local terms energy: -349.527636 where: bonds (distance) C4'-P energy: -69.333 bonds (distance) P-C4' energy: -63.965 flat angles C4'-P-C4' energy: -80.341 flat angles P-C4'-P energy: -52.034 tors. eta vs tors. theta energy: -83.854 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -952.178334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.178334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.229046 (E_RNA) where: Base-Base interactions energy: -642.000 where: short stacking energy: -269.093 Base-Backbone interact. energy: -0.939 local terms energy: -312.289509 where: bonds (distance) C4'-P energy: -55.274 bonds (distance) P-C4' energy: -63.728 flat angles C4'-P-C4' energy: -73.987 flat angles P-C4'-P energy: -47.878 tors. eta vs tors. theta energy: -71.423 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -943.388575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.388575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.433538 (E_RNA) where: Base-Base interactions energy: -628.591 where: short stacking energy: -288.979 Base-Backbone interact. energy: -2.102 local terms energy: -313.740680 where: bonds (distance) C4'-P energy: -62.003 bonds (distance) P-C4' energy: -60.341 flat angles C4'-P-C4' energy: -63.717 flat angles P-C4'-P energy: -42.502 tors. eta vs tors. theta energy: -85.178 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -913.175190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.175190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.887617 (E_RNA) where: Base-Base interactions energy: -621.517 where: short stacking energy: -271.229 Base-Backbone interact. energy: -0.863 local terms energy: -293.507312 where: bonds (distance) C4'-P energy: -52.947 bonds (distance) P-C4' energy: -68.976 flat angles C4'-P-C4' energy: -56.062 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -78.913 Dist. restrs. and SS energy: 2.712 (S_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: 417 Temperature: 1.250000 Total energy: -852.740298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.740298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.219423 (E_RNA) where: Base-Base interactions energy: -565.788 where: short stacking energy: -233.610 Base-Backbone interact. energy: 2.506 local terms energy: -289.937545 where: bonds (distance) C4'-P energy: -61.344 bonds (distance) P-C4' energy: -60.083 flat angles C4'-P-C4' energy: -65.099 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -65.430 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -764.180003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.180003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.793216 (E_RNA) where: Base-Base interactions energy: -510.308 where: short stacking energy: -204.768 Base-Backbone interact. energy: -1.404 local terms energy: -253.080441 where: bonds (distance) C4'-P energy: -57.167 bonds (distance) P-C4' energy: -62.774 flat angles C4'-P-C4' energy: -61.910 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 0.613 (S_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: -750.663560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.663560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.209629 (E_RNA) where: Base-Base interactions energy: -500.456 where: short stacking energy: -209.413 Base-Backbone interact. energy: 0.180 local terms energy: -252.933591 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -60.478 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1247.597497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.597497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.747286 (E_RNA) where: Base-Base interactions energy: -875.249 where: short stacking energy: -362.122 Base-Backbone interact. energy: -2.875 local terms energy: -370.623266 where: bonds (distance) C4'-P energy: -71.732 bonds (distance) P-C4' energy: -64.933 flat angles C4'-P-C4' energy: -77.854 flat angles P-C4'-P energy: -45.643 tors. eta vs tors. theta energy: -110.461 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. 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: -1183.512763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.512763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.444549 (E_RNA) where: Base-Base interactions energy: -847.653 where: short stacking energy: -345.815 Base-Backbone interact. energy: -2.898 local terms energy: -334.894096 where: bonds (distance) C4'-P energy: -55.859 bonds (distance) P-C4' energy: -60.832 flat angles C4'-P-C4' energy: -71.549 flat angles P-C4'-P energy: -43.794 tors. eta vs tors. theta energy: -102.860 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. 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: -1126.372214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.372214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.697420 (E_RNA) where: Base-Base interactions energy: -764.431 where: short stacking energy: -327.254 Base-Backbone interact. energy: -2.669 local terms energy: -360.597109 where: bonds (distance) C4'-P energy: -64.411 bonds (distance) P-C4' energy: -62.329 flat angles C4'-P-C4' energy: -74.044 flat angles P-C4'-P energy: -59.505 tors. eta vs tors. theta energy: -100.309 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1060.625012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.625012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.022229 (E_RNA) where: Base-Base interactions energy: -713.080 where: short stacking energy: -304.710 Base-Backbone interact. energy: -0.805 local terms energy: -347.137603 where: bonds (distance) C4'-P energy: -65.277 bonds (distance) P-C4' energy: -69.849 flat angles C4'-P-C4' energy: -74.045 flat angles P-C4'-P energy: -49.108 tors. eta vs tors. theta energy: -88.858 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -973.576068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.576068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.029191 (E_RNA) where: Base-Base interactions energy: -663.519 where: short stacking energy: -276.605 Base-Backbone interact. energy: 0.444 local terms energy: -311.953943 where: bonds (distance) C4'-P energy: -51.268 bonds (distance) P-C4' energy: -65.848 flat angles C4'-P-C4' energy: -73.407 flat angles P-C4'-P energy: -48.507 tors. eta vs tors. theta energy: -72.924 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -894.564921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.564921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.710564 (E_RNA) where: Base-Base interactions energy: -592.903 where: short stacking energy: -257.385 Base-Backbone interact. energy: -1.341 local terms energy: -303.466370 where: bonds (distance) C4'-P energy: -57.984 bonds (distance) P-C4' energy: -60.447 flat angles C4'-P-C4' energy: -76.901 flat angles P-C4'-P energy: -41.215 tors. eta vs tors. theta energy: -66.918 Dist. restrs. and SS energy: 3.146 (S_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: 418 Temperature: 1.200000 Total energy: -884.782820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.782820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.914787 (E_RNA) where: Base-Base interactions energy: -595.173 where: short stacking energy: -256.569 Base-Backbone interact. energy: -2.955 local terms energy: -287.787653 where: bonds (distance) C4'-P energy: -50.067 bonds (distance) P-C4' energy: -56.659 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -51.420 tors. eta vs tors. theta energy: -77.320 Dist. restrs. and SS energy: 1.132 (S_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: 418 Temperature: 1.250000 Total energy: -842.711869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.711869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.989616 (E_RNA) where: Base-Base interactions energy: -577.788 where: short stacking energy: -237.604 Base-Backbone interact. energy: -0.669 local terms energy: -271.532070 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -65.922 flat angles C4'-P-C4' energy: -65.212 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -57.216 Dist. restrs. and SS energy: 7.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -770.906608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.906608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.097054 (E_RNA) where: Base-Base interactions energy: -534.254 where: short stacking energy: -207.344 Base-Backbone interact. energy: -1.018 local terms energy: -236.825732 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -67.612 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 1.190 (S_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: -759.428885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.428885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.938089 (E_RNA) where: Base-Base interactions energy: -507.223 where: short stacking energy: -208.397 Base-Backbone interact. energy: -0.782 local terms energy: -255.933246 where: bonds (distance) C4'-P energy: -54.486 bonds (distance) P-C4' energy: -62.323 flat angles C4'-P-C4' energy: -61.691 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1236.625484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.625484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.845023 (E_RNA) where: Base-Base interactions energy: -865.138 where: short stacking energy: -336.685 Base-Backbone interact. energy: -1.749 local terms energy: -373.958036 where: bonds (distance) C4'-P energy: -69.077 bonds (distance) P-C4' energy: -71.163 flat angles C4'-P-C4' energy: -79.750 flat angles P-C4'-P energy: -49.662 tors. eta vs tors. theta energy: -104.307 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. 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: -1171.910445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.910445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.969499 (E_RNA) where: Base-Base interactions energy: -834.140 where: short stacking energy: -331.918 Base-Backbone interact. energy: -2.783 local terms energy: -336.046651 where: bonds (distance) C4'-P energy: -56.533 bonds (distance) P-C4' energy: -58.762 flat angles C4'-P-C4' energy: -76.653 flat angles P-C4'-P energy: -49.534 tors. eta vs tors. theta energy: -94.565 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. 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: -1098.527325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.527325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.322159 (E_RNA) where: Base-Base interactions energy: -746.848 where: short stacking energy: -321.894 Base-Backbone interact. energy: 1.101 local terms energy: -353.575296 where: bonds (distance) C4'-P energy: -62.748 bonds (distance) P-C4' energy: -70.312 flat angles C4'-P-C4' energy: -73.796 flat angles P-C4'-P energy: -49.661 tors. eta vs tors. theta energy: -97.058 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1074.050948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.050948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.628081 (E_RNA) where: Base-Base interactions energy: -744.635 where: short stacking energy: -309.101 Base-Backbone interact. energy: -0.505 local terms energy: -330.487765 where: bonds (distance) C4'-P energy: -67.017 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -76.994 flat angles P-C4'-P energy: -44.600 tors. eta vs tors. theta energy: -87.813 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -939.046485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.046485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.693151 (E_RNA) where: Base-Base interactions energy: -618.010 where: short stacking energy: -267.013 Base-Backbone interact. energy: 0.208 local terms energy: -322.891278 where: bonds (distance) C4'-P energy: -55.700 bonds (distance) P-C4' energy: -67.096 flat angles C4'-P-C4' energy: -68.834 flat angles P-C4'-P energy: -55.884 tors. eta vs tors. theta energy: -75.377 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -910.430895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.430895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.449502 (E_RNA) where: Base-Base interactions energy: -621.032 where: short stacking energy: -269.583 Base-Backbone interact. energy: 0.110 local terms energy: -292.526615 where: bonds (distance) C4'-P energy: -56.941 bonds (distance) P-C4' energy: -64.507 flat angles C4'-P-C4' energy: -59.437 flat angles P-C4'-P energy: -41.910 tors. eta vs tors. theta energy: -69.732 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -911.558833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.558833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.178754 (E_RNA) where: Base-Base interactions energy: -598.054 where: short stacking energy: -264.438 Base-Backbone interact. energy: -0.330 local terms energy: -313.795354 where: bonds (distance) C4'-P energy: -58.930 bonds (distance) P-C4' energy: -58.373 flat angles C4'-P-C4' energy: -61.006 flat angles P-C4'-P energy: -52.148 tors. eta vs tors. theta energy: -83.338 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -826.796286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.796286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.238583 (E_RNA) where: Base-Base interactions energy: -554.816 where: short stacking energy: -230.413 Base-Backbone interact. energy: -1.575 local terms energy: -271.847415 where: bonds (distance) C4'-P energy: -69.215 bonds (distance) P-C4' energy: -54.525 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -61.239 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. 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: -782.490502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.490502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.472351 (E_RNA) where: Base-Base interactions energy: -519.248 where: short stacking energy: -206.795 Base-Backbone interact. energy: 0.412 local terms energy: -267.635981 where: bonds (distance) C4'-P energy: -61.439 bonds (distance) P-C4' energy: -61.121 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 3.982 (S_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: -768.091001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.091001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.635550 (E_RNA) where: Base-Base interactions energy: -518.963 where: short stacking energy: -220.130 Base-Backbone interact. energy: -2.339 local terms energy: -248.333942 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -52.006 flat angles C4'-P-C4' energy: -61.745 flat angles P-C4'-P energy: -44.764 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1240.229343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.229343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.586291 (E_RNA) where: Base-Base interactions energy: -871.621 where: short stacking energy: -347.134 Base-Backbone interact. energy: -0.406 local terms energy: -370.559511 where: bonds (distance) C4'-P energy: -74.479 bonds (distance) P-C4' energy: -72.007 flat angles C4'-P-C4' energy: -76.095 flat angles P-C4'-P energy: -45.761 tors. eta vs tors. theta energy: -102.217 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1174.230640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.230640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.982692 (E_RNA) where: Base-Base interactions energy: -821.149 where: short stacking energy: -326.303 Base-Backbone interact. energy: 2.989 local terms energy: -356.822894 where: bonds (distance) C4'-P energy: -72.139 bonds (distance) P-C4' energy: -59.090 flat angles C4'-P-C4' energy: -69.375 flat angles P-C4'-P energy: -56.785 tors. eta vs tors. theta energy: -99.435 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1085.654165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.654165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.193962 (E_RNA) where: Base-Base interactions energy: -757.441 where: short stacking energy: -304.874 Base-Backbone interact. energy: -1.141 local terms energy: -327.612175 where: bonds (distance) C4'-P energy: -62.977 bonds (distance) P-C4' energy: -58.567 flat angles C4'-P-C4' energy: -69.504 flat angles P-C4'-P energy: -50.123 tors. eta vs tors. theta energy: -86.441 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1069.291030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.291030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.647445 (E_RNA) where: Base-Base interactions energy: -742.900 where: short stacking energy: -303.911 Base-Backbone interact. energy: -1.029 local terms energy: -326.717681 where: bonds (distance) C4'-P energy: -60.472 bonds (distance) P-C4' energy: -59.355 flat angles C4'-P-C4' energy: -75.147 flat angles P-C4'-P energy: -44.822 tors. eta vs tors. theta energy: -86.922 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -924.482810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.482810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.979545 (E_RNA) where: Base-Base interactions energy: -604.040 where: short stacking energy: -267.090 Base-Backbone interact. energy: 0.136 local terms energy: -321.076239 where: bonds (distance) C4'-P energy: -71.644 bonds (distance) P-C4' energy: -65.349 flat angles C4'-P-C4' energy: -67.516 flat angles P-C4'-P energy: -42.754 tors. eta vs tors. theta energy: -73.813 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -930.853503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.853503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.930649 (E_RNA) where: Base-Base interactions energy: -622.580 where: short stacking energy: -266.361 Base-Backbone interact. energy: -1.872 local terms energy: -308.479416 where: bonds (distance) C4'-P energy: -57.853 bonds (distance) P-C4' energy: -64.588 flat angles C4'-P-C4' energy: -73.255 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -76.530 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -923.086780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.086780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.331597 (E_RNA) where: Base-Base interactions energy: -627.204 where: short stacking energy: -260.958 Base-Backbone interact. energy: -0.872 local terms energy: -297.255489 where: bonds (distance) C4'-P energy: -66.450 bonds (distance) P-C4' energy: -65.128 flat angles C4'-P-C4' energy: -61.074 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -69.710 Dist. restrs. and SS energy: 2.245 (S_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: 420 Temperature: 1.250000 Total energy: -820.285551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.285551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.692884 (E_RNA) where: Base-Base interactions energy: -568.867 where: short stacking energy: -243.131 Base-Backbone interact. energy: -0.117 local terms energy: -252.708542 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -60.066 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -38.402 tors. eta vs tors. theta energy: -55.514 Dist. restrs. and SS energy: 1.407 (S_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: -795.280082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.280082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.090095 (E_RNA) where: Base-Base interactions energy: -527.256 where: short stacking energy: -220.764 Base-Backbone interact. energy: -1.634 local terms energy: -268.200334 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -60.649 flat angles C4'-P-C4' energy: -62.090 flat angles P-C4'-P energy: -42.922 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. 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: -786.703117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.703117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.857920 (E_RNA) where: Base-Base interactions energy: -540.203 where: short stacking energy: -214.367 Base-Backbone interact. energy: 1.348 local terms energy: -250.003388 where: bonds (distance) C4'-P energy: -62.582 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -56.609 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1237.982999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.982999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.207475 (E_RNA) where: Base-Base interactions energy: -871.648 where: short stacking energy: -356.834 Base-Backbone interact. energy: -2.235 local terms energy: -366.324765 where: bonds (distance) C4'-P energy: -67.085 bonds (distance) P-C4' energy: -69.481 flat angles C4'-P-C4' energy: -75.105 flat angles P-C4'-P energy: -43.908 tors. eta vs tors. theta energy: -110.745 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1173.193397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.193397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.073283 (E_RNA) where: Base-Base interactions energy: -828.123 where: short stacking energy: -329.211 Base-Backbone interact. energy: -1.881 local terms energy: -346.068344 where: bonds (distance) C4'-P energy: -58.763 bonds (distance) P-C4' energy: -70.370 flat angles C4'-P-C4' energy: -69.032 flat angles P-C4'-P energy: -45.551 tors. eta vs tors. theta energy: -102.353 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. 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: -1089.003558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.003558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.290039 (E_RNA) where: Base-Base interactions energy: -752.550 where: short stacking energy: -308.337 Base-Backbone interact. energy: -1.238 local terms energy: -336.501421 where: bonds (distance) C4'-P energy: -65.581 bonds (distance) P-C4' energy: -60.143 flat angles C4'-P-C4' energy: -77.921 flat angles P-C4'-P energy: -42.308 tors. eta vs tors. theta energy: -90.548 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1067.580064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.580064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.533615 (E_RNA) where: Base-Base interactions energy: -736.978 where: short stacking energy: -318.109 Base-Backbone interact. energy: -2.100 local terms energy: -333.455316 where: bonds (distance) C4'-P energy: -57.410 bonds (distance) P-C4' energy: -72.611 flat angles C4'-P-C4' energy: -74.913 flat angles P-C4'-P energy: -43.275 tors. eta vs tors. theta energy: -85.247 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -934.916027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.916027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.450597 (E_RNA) where: Base-Base interactions energy: -617.513 where: short stacking energy: -269.735 Base-Backbone interact. energy: -1.131 local terms energy: -316.806590 where: bonds (distance) C4'-P energy: -57.900 bonds (distance) P-C4' energy: -71.300 flat angles C4'-P-C4' energy: -65.143 flat angles P-C4'-P energy: -46.673 tors. eta vs tors. theta energy: -75.790 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -904.875389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.875389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.363640 (E_RNA) where: Base-Base interactions energy: -620.764 where: short stacking energy: -264.199 Base-Backbone interact. energy: -0.775 local terms energy: -283.824374 where: bonds (distance) C4'-P energy: -65.199 bonds (distance) P-C4' energy: -55.923 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -71.870 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. 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: -890.484339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.484339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.785563 (E_RNA) where: Base-Base interactions energy: -595.333 where: short stacking energy: -248.684 Base-Backbone interact. energy: -0.558 local terms energy: -295.895107 where: bonds (distance) C4'-P energy: -60.381 bonds (distance) P-C4' energy: -61.298 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -49.531 tors. eta vs tors. theta energy: -65.174 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -826.944329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.944329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.348745 (E_RNA) where: Base-Base interactions energy: -566.334 where: short stacking energy: -244.016 Base-Backbone interact. energy: -1.003 local terms energy: -261.011194 where: bonds (distance) C4'-P energy: -53.885 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -60.126 flat angles P-C4'-P energy: -44.241 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 1.404 (S_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: -751.571103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.571103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.638055 (E_RNA) where: Base-Base interactions energy: -493.508 where: short stacking energy: -215.920 Base-Backbone interact. energy: -1.427 local terms energy: -258.703839 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -55.717 flat angles C4'-P-C4' energy: -64.679 flat angles P-C4'-P energy: -43.374 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. 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: -767.999731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.999731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.011898 (E_RNA) where: Base-Base interactions energy: -527.266 where: short stacking energy: -226.977 Base-Backbone interact. energy: -2.000 local terms energy: -239.746191 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -53.071 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -61.754 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1266.823650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.823650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.660130 (E_RNA) where: Base-Base interactions energy: -888.165 where: short stacking energy: -365.206 Base-Backbone interact. energy: -3.484 local terms energy: -376.010312 where: bonds (distance) C4'-P energy: -69.491 bonds (distance) P-C4' energy: -59.027 flat angles C4'-P-C4' energy: -77.985 flat angles P-C4'-P energy: -61.105 tors. eta vs tors. theta energy: -108.403 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1173.168340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.168340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.230707 (E_RNA) where: Base-Base interactions energy: -817.067 where: short stacking energy: -331.446 Base-Backbone interact. energy: -2.385 local terms energy: -355.778975 where: bonds (distance) C4'-P energy: -56.698 bonds (distance) P-C4' energy: -73.915 flat angles C4'-P-C4' energy: -73.235 flat angles P-C4'-P energy: -59.192 tors. eta vs tors. theta energy: -92.739 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. 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: -1082.638869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.638869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.121399 (E_RNA) where: Base-Base interactions energy: -743.783 where: short stacking energy: -314.779 Base-Backbone interact. energy: -2.083 local terms energy: -337.255085 where: bonds (distance) C4'-P energy: -62.857 bonds (distance) P-C4' energy: -57.400 flat angles C4'-P-C4' energy: -76.555 flat angles P-C4'-P energy: -46.866 tors. eta vs tors. theta energy: -93.577 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1055.113747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.113747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.877605 (E_RNA) where: Base-Base interactions energy: -730.734 where: short stacking energy: -309.416 Base-Backbone interact. energy: -1.132 local terms energy: -324.012393 where: bonds (distance) C4'-P energy: -60.147 bonds (distance) P-C4' energy: -55.879 flat angles C4'-P-C4' energy: -69.682 flat angles P-C4'-P energy: -47.558 tors. eta vs tors. theta energy: -90.747 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -937.500328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.500328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.905881 (E_RNA) where: Base-Base interactions energy: -621.088 where: short stacking energy: -278.839 Base-Backbone interact. energy: -2.299 local terms energy: -314.519062 where: bonds (distance) C4'-P energy: -60.296 bonds (distance) P-C4' energy: -72.936 flat angles C4'-P-C4' energy: -71.660 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -74.313 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -898.121155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.121155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.225899 (E_RNA) where: Base-Base interactions energy: -584.179 where: short stacking energy: -255.237 Base-Backbone interact. energy: 1.234 local terms energy: -316.281132 where: bonds (distance) C4'-P energy: -64.570 bonds (distance) P-C4' energy: -57.542 flat angles C4'-P-C4' energy: -73.435 flat angles P-C4'-P energy: -52.073 tors. eta vs tors. theta energy: -68.661 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -909.621984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.621984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.182109 (E_RNA) where: Base-Base interactions energy: -604.672 where: short stacking energy: -242.064 Base-Backbone interact. energy: -0.324 local terms energy: -306.186754 where: bonds (distance) C4'-P energy: -58.029 bonds (distance) P-C4' energy: -71.159 flat angles C4'-P-C4' energy: -67.859 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -68.863 Dist. restrs. and SS energy: 1.560 (S_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: 422 Temperature: 1.250000 Total energy: -808.487539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.487539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.270391 (E_RNA) where: Base-Base interactions energy: -536.109 where: short stacking energy: -226.720 Base-Backbone interact. energy: -3.206 local terms energy: -275.955345 where: bonds (distance) C4'-P energy: -70.625 bonds (distance) P-C4' energy: -60.750 flat angles C4'-P-C4' energy: -66.030 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 6.783 (S_DIST_RNA) chem. 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: -777.830947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.830947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.726742 (E_RNA) where: Base-Base interactions energy: -530.151 where: short stacking energy: -219.266 Base-Backbone interact. energy: 1.257 local terms energy: -249.832711 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -51.347 flat angles C4'-P-C4' energy: -67.852 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.896 (S_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: -690.805513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.805513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.439358 (E_RNA) where: Base-Base interactions energy: -460.480 where: short stacking energy: -210.599 Base-Backbone interact. energy: -1.023 local terms energy: -229.937198 where: bonds (distance) C4'-P energy: -53.232 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -52.498 flat angles P-C4'-P energy: -45.203 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1245.018344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.018344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.800336 (E_RNA) where: Base-Base interactions energy: -872.832 where: short stacking energy: -342.187 Base-Backbone interact. energy: -0.933 local terms energy: -372.034585 where: bonds (distance) C4'-P energy: -74.292 bonds (distance) P-C4' energy: -58.838 flat angles C4'-P-C4' energy: -81.170 flat angles P-C4'-P energy: -56.786 tors. eta vs tors. theta energy: -100.948 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1197.836288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.836288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.326885 (E_RNA) where: Base-Base interactions energy: -828.401 where: short stacking energy: -361.248 Base-Backbone interact. energy: 1.738 local terms energy: -378.663988 where: bonds (distance) C4'-P energy: -67.488 bonds (distance) P-C4' energy: -74.353 flat angles C4'-P-C4' energy: -74.430 flat angles P-C4'-P energy: -53.743 tors. eta vs tors. theta energy: -108.651 Dist. restrs. and SS energy: 7.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1110.197590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.197590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.495758 (E_RNA) where: Base-Base interactions energy: -768.367 where: short stacking energy: -319.959 Base-Backbone interact. energy: 1.188 local terms energy: -344.316885 where: bonds (distance) C4'-P energy: -54.881 bonds (distance) P-C4' energy: -73.136 flat angles C4'-P-C4' energy: -79.395 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -93.536 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1054.367030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.367030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.395920 (E_RNA) where: Base-Base interactions energy: -720.504 where: short stacking energy: -284.105 Base-Backbone interact. energy: -2.043 local terms energy: -335.849761 where: bonds (distance) C4'-P energy: -67.982 bonds (distance) P-C4' energy: -62.161 flat angles C4'-P-C4' energy: -77.509 flat angles P-C4'-P energy: -45.155 tors. eta vs tors. theta energy: -83.044 Dist. restrs. and SS energy: 4.029 (S_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: 423 Temperature: 1.100000 Total energy: -939.164864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.164864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.778224 (E_RNA) where: Base-Base interactions energy: -625.594 where: short stacking energy: -273.106 Base-Backbone interact. energy: -2.250 local terms energy: -311.934409 where: bonds (distance) C4'-P energy: -64.245 bonds (distance) P-C4' energy: -63.165 flat angles C4'-P-C4' energy: -70.505 flat angles P-C4'-P energy: -45.717 tors. eta vs tors. theta energy: -68.302 Dist. restrs. and SS energy: 0.613 (S_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: 423 Temperature: 1.150000 Total energy: -894.197522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.197522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.709280 (E_RNA) where: Base-Base interactions energy: -581.184 where: short stacking energy: -260.261 Base-Backbone interact. energy: -0.061 local terms energy: -315.464336 where: bonds (distance) C4'-P energy: -60.933 bonds (distance) P-C4' energy: -67.096 flat angles C4'-P-C4' energy: -65.730 flat angles P-C4'-P energy: -48.014 tors. eta vs tors. theta energy: -73.691 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -908.945634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.945634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.328574 (E_RNA) where: Base-Base interactions energy: -638.196 where: short stacking energy: -264.629 Base-Backbone interact. energy: 4.677 local terms energy: -283.809315 where: bonds (distance) C4'-P energy: -60.369 bonds (distance) P-C4' energy: -57.420 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -71.754 Dist. restrs. and SS energy: 8.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -792.710219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.710219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.511473 (E_RNA) where: Base-Base interactions energy: -557.283 where: short stacking energy: -229.057 Base-Backbone interact. energy: -2.290 local terms energy: -233.938658 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -66.785 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -774.631101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.631101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.568664 (E_RNA) where: Base-Base interactions energy: -520.905 where: short stacking energy: -218.207 Base-Backbone interact. energy: -1.247 local terms energy: -253.416087 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -65.304 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.938 (S_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: -740.036777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.036777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.235161 (E_RNA) where: Base-Base interactions energy: -506.316 where: short stacking energy: -198.419 Base-Backbone interact. energy: -0.406 local terms energy: -237.513946 where: bonds (distance) C4'-P energy: -54.789 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -68.106 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -31.093 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1248.854954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.854954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.525209 (E_RNA) where: Base-Base interactions energy: -891.887 where: short stacking energy: -362.173 Base-Backbone interact. energy: -1.535 local terms energy: -357.103482 where: bonds (distance) C4'-P energy: -67.905 bonds (distance) P-C4' energy: -65.862 flat angles C4'-P-C4' energy: -77.974 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -107.381 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1170.558464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.558464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.043226 (E_RNA) where: Base-Base interactions energy: -816.028 where: short stacking energy: -348.275 Base-Backbone interact. energy: 8.331 local terms energy: -370.346366 where: bonds (distance) C4'-P energy: -67.571 bonds (distance) P-C4' energy: -66.154 flat angles C4'-P-C4' energy: -81.633 flat angles P-C4'-P energy: -49.538 tors. eta vs tors. theta energy: -105.450 Dist. restrs. and SS energy: 7.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1093.207574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.207574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.160060 (E_RNA) where: Base-Base interactions energy: -748.520 where: short stacking energy: -321.721 Base-Backbone interact. energy: -1.646 local terms energy: -343.994097 where: bonds (distance) C4'-P energy: -59.319 bonds (distance) P-C4' energy: -60.417 flat angles C4'-P-C4' energy: -73.928 flat angles P-C4'-P energy: -53.349 tors. eta vs tors. theta energy: -96.982 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1031.994291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.994291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.809018 (E_RNA) where: Base-Base interactions energy: -731.361 where: short stacking energy: -290.640 Base-Backbone interact. energy: 2.157 local terms energy: -305.605021 where: bonds (distance) C4'-P energy: -61.946 bonds (distance) P-C4' energy: -61.001 flat angles C4'-P-C4' energy: -70.691 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -80.414 Dist. restrs. and SS energy: 2.815 (S_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: 424 Temperature: 1.100000 Total energy: -983.587788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.587788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.010340 (E_RNA) where: Base-Base interactions energy: -655.589 where: short stacking energy: -277.117 Base-Backbone interact. energy: -2.724 local terms energy: -327.697118 where: bonds (distance) C4'-P energy: -59.250 bonds (distance) P-C4' energy: -75.857 flat angles C4'-P-C4' energy: -64.231 flat angles P-C4'-P energy: -47.219 tors. eta vs tors. theta energy: -81.140 Dist. restrs. and SS energy: 2.423 (S_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: 424 Temperature: 1.150000 Total energy: -910.964826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.964826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.282424 (E_RNA) where: Base-Base interactions energy: -581.048 where: short stacking energy: -258.508 Base-Backbone interact. energy: -0.865 local terms energy: -330.370163 where: bonds (distance) C4'-P energy: -69.942 bonds (distance) P-C4' energy: -67.750 flat angles C4'-P-C4' energy: -71.641 flat angles P-C4'-P energy: -48.679 tors. eta vs tors. theta energy: -72.358 Dist. restrs. and SS energy: 1.318 (S_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: 424 Temperature: 1.200000 Total energy: -865.371675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.371675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.748221 (E_RNA) where: Base-Base interactions energy: -583.148 where: short stacking energy: -258.465 Base-Backbone interact. energy: 0.394 local terms energy: -282.994606 where: bonds (distance) C4'-P energy: -51.730 bonds (distance) P-C4' energy: -69.675 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -40.722 tors. eta vs tors. theta energy: -59.746 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -858.520875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.520875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.591775 (E_RNA) where: Base-Base interactions energy: -578.845 where: short stacking energy: -248.708 Base-Backbone interact. energy: -0.268 local terms energy: -282.478836 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -57.152 flat angles C4'-P-C4' energy: -63.487 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -75.709 Dist. restrs. and SS energy: 3.071 (S_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: -752.457029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.457029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.597280 (E_RNA) where: Base-Base interactions energy: -502.196 where: short stacking energy: -217.242 Base-Backbone interact. energy: -0.513 local terms energy: -254.887349 where: bonds (distance) C4'-P energy: -60.390 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -63.260 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 5.140 (S_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: 424 Temperature: 1.350000 Total energy: -739.262691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.262691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.277059 (E_RNA) where: Base-Base interactions energy: -499.730 where: short stacking energy: -203.335 Base-Backbone interact. energy: -0.704 local terms energy: -240.842401 where: bonds (distance) C4'-P energy: -63.093 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -58.621 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1225.926636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.926636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.167456 (E_RNA) where: Base-Base interactions energy: -862.999 where: short stacking energy: -348.095 Base-Backbone interact. energy: -2.514 local terms energy: -364.654441 where: bonds (distance) C4'-P energy: -63.333 bonds (distance) P-C4' energy: -72.887 flat angles C4'-P-C4' energy: -73.077 flat angles P-C4'-P energy: -54.717 tors. eta vs tors. theta energy: -100.640 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1179.294972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.294972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.317107 (E_RNA) where: Base-Base interactions energy: -823.087 where: short stacking energy: -341.215 Base-Backbone interact. energy: 0.172 local terms energy: -360.402911 where: bonds (distance) C4'-P energy: -59.663 bonds (distance) P-C4' energy: -74.796 flat angles C4'-P-C4' energy: -80.866 flat angles P-C4'-P energy: -46.357 tors. eta vs tors. theta energy: -98.722 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1082.489458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.489458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.761398 (E_RNA) where: Base-Base interactions energy: -744.322 where: short stacking energy: -324.005 Base-Backbone interact. energy: -1.165 local terms energy: -337.273768 where: bonds (distance) C4'-P energy: -55.215 bonds (distance) P-C4' energy: -59.241 flat angles C4'-P-C4' energy: -74.629 flat angles P-C4'-P energy: -50.953 tors. eta vs tors. theta energy: -97.236 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1037.133638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.133638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.263995 (E_RNA) where: Base-Base interactions energy: -709.326 where: short stacking energy: -295.284 Base-Backbone interact. energy: 1.230 local terms energy: -332.168451 where: bonds (distance) C4'-P energy: -71.822 bonds (distance) P-C4' energy: -70.400 flat angles C4'-P-C4' energy: -68.123 flat angles P-C4'-P energy: -41.883 tors. eta vs tors. theta energy: -79.940 Dist. restrs. and SS energy: 3.130 (S_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: 425 Temperature: 1.100000 Total energy: -1031.630084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.630084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.557614 (E_RNA) where: Base-Base interactions energy: -699.095 where: short stacking energy: -310.690 Base-Backbone interact. energy: -1.546 local terms energy: -334.915774 where: bonds (distance) C4'-P energy: -53.214 bonds (distance) P-C4' energy: -60.551 flat angles C4'-P-C4' energy: -75.214 flat angles P-C4'-P energy: -46.612 tors. eta vs tors. theta energy: -99.325 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -917.255152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.255152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.239983 (E_RNA) where: Base-Base interactions energy: -601.034 where: short stacking energy: -262.946 Base-Backbone interact. energy: -0.358 local terms energy: -316.847706 where: bonds (distance) C4'-P energy: -62.804 bonds (distance) P-C4' energy: -62.445 flat angles C4'-P-C4' energy: -74.806 flat angles P-C4'-P energy: -43.829 tors. eta vs tors. theta energy: -72.963 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -857.478267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.478267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.681273 (E_RNA) where: Base-Base interactions energy: -569.535 where: short stacking energy: -263.426 Base-Backbone interact. energy: -0.726 local terms energy: -292.419896 where: bonds (distance) C4'-P energy: -60.097 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -65.849 flat angles P-C4'-P energy: -45.612 tors. eta vs tors. theta energy: -68.222 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -766.906266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.906266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.103093 (E_RNA) where: Base-Base interactions energy: -513.501 where: short stacking energy: -213.653 Base-Backbone interact. energy: -0.725 local terms energy: -253.876480 where: bonds (distance) C4'-P energy: -57.435 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -65.682 flat angles P-C4'-P energy: -44.708 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -819.901685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.901685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.023692 (E_RNA) where: Base-Base interactions energy: -567.768 where: short stacking energy: -246.393 Base-Backbone interact. energy: 0.709 local terms energy: -254.965263 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -54.475 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -67.826 Dist. restrs. and SS energy: 2.122 (S_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: 425 Temperature: 1.350000 Total energy: -767.940221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.940221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.680351 (E_RNA) where: Base-Base interactions energy: -518.412 where: short stacking energy: -217.594 Base-Backbone interact. energy: -0.264 local terms energy: -250.004017 where: bonds (distance) C4'-P energy: -54.649 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -52.488 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -63.231 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1243.170952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.170952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.656823 (E_RNA) where: Base-Base interactions energy: -878.678 where: short stacking energy: -345.088 Base-Backbone interact. energy: -0.907 local terms energy: -368.072014 where: bonds (distance) C4'-P energy: -68.005 bonds (distance) P-C4' energy: -78.677 flat angles C4'-P-C4' energy: -72.426 flat angles P-C4'-P energy: -44.138 tors. eta vs tors. theta energy: -104.826 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. 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: -1175.383865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.383865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.611094 (E_RNA) where: Base-Base interactions energy: -826.302 where: short stacking energy: -324.736 Base-Backbone interact. energy: -0.453 local terms energy: -351.856713 where: bonds (distance) C4'-P energy: -65.496 bonds (distance) P-C4' energy: -60.460 flat angles C4'-P-C4' energy: -76.304 flat angles P-C4'-P energy: -56.403 tors. eta vs tors. theta energy: -93.194 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1105.028560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.028560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.340554 (E_RNA) where: Base-Base interactions energy: -763.989 where: short stacking energy: -318.207 Base-Backbone interact. energy: 0.413 local terms energy: -341.764547 where: bonds (distance) C4'-P energy: -53.336 bonds (distance) P-C4' energy: -70.028 flat angles C4'-P-C4' energy: -75.521 flat angles P-C4'-P energy: -46.802 tors. eta vs tors. theta energy: -96.077 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1042.172770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.172770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.095908 (E_RNA) where: Base-Base interactions energy: -733.559 where: short stacking energy: -305.889 Base-Backbone interact. energy: -1.459 local terms energy: -308.077219 where: bonds (distance) C4'-P energy: -72.117 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -71.301 flat angles P-C4'-P energy: -38.606 tors. eta vs tors. theta energy: -74.751 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1013.263664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.263664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.131205 (E_RNA) where: Base-Base interactions energy: -704.853 where: short stacking energy: -293.059 Base-Backbone interact. energy: -1.154 local terms energy: -310.123974 where: bonds (distance) C4'-P energy: -55.869 bonds (distance) P-C4' energy: -63.139 flat angles C4'-P-C4' energy: -70.138 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -85.251 Dist. restrs. and SS energy: 2.868 (S_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: 426 Temperature: 1.150000 Total energy: -937.601798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.601798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.031168 (E_RNA) where: Base-Base interactions energy: -622.853 where: short stacking energy: -264.456 Base-Backbone interact. energy: -0.774 local terms energy: -315.404046 where: bonds (distance) C4'-P energy: -58.869 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -68.834 flat angles P-C4'-P energy: -54.061 tors. eta vs tors. theta energy: -82.024 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -842.517381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.517381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.789269 (E_RNA) where: Base-Base interactions energy: -550.975 where: short stacking energy: -242.486 Base-Backbone interact. energy: -2.593 local terms energy: -292.221362 where: bonds (distance) C4'-P energy: -61.161 bonds (distance) P-C4' energy: -57.599 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -51.745 tors. eta vs tors. theta energy: -63.563 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -794.043967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.043967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.118526 (E_RNA) where: Base-Base interactions energy: -523.504 where: short stacking energy: -211.307 Base-Backbone interact. energy: -0.391 local terms energy: -271.223424 where: bonds (distance) C4'-P energy: -53.555 bonds (distance) P-C4' energy: -63.050 flat angles C4'-P-C4' energy: -67.650 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -53.853 Dist. restrs. and SS energy: 1.075 (S_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: 426 Temperature: 1.300000 Total energy: -750.660050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.660050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.070156 (E_RNA) where: Base-Base interactions energy: -489.744 where: short stacking energy: -198.044 Base-Backbone interact. energy: -1.177 local terms energy: -260.148544 where: bonds (distance) C4'-P energy: -63.422 bonds (distance) P-C4' energy: -58.976 flat angles C4'-P-C4' energy: -61.305 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. 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: -776.711923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.711923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.089406 (E_RNA) where: Base-Base interactions energy: -514.703 where: short stacking energy: -212.716 Base-Backbone interact. energy: -0.325 local terms energy: -263.061283 where: bonds (distance) C4'-P energy: -50.540 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -61.042 flat angles P-C4'-P energy: -49.077 tors. eta vs tors. theta energy: -59.397 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1242.141474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.141474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.044127 (E_RNA) where: Base-Base interactions energy: -892.457 where: short stacking energy: -358.943 Base-Backbone interact. energy: -1.787 local terms energy: -351.800191 where: bonds (distance) C4'-P energy: -64.044 bonds (distance) P-C4' energy: -62.099 flat angles C4'-P-C4' energy: -74.914 flat angles P-C4'-P energy: -49.437 tors. eta vs tors. theta energy: -101.306 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. 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: -1186.538162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.538162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.551044 (E_RNA) where: Base-Base interactions energy: -834.477 where: short stacking energy: -353.642 Base-Backbone interact. energy: -1.883 local terms energy: -354.191278 where: bonds (distance) C4'-P energy: -68.319 bonds (distance) P-C4' energy: -70.526 flat angles C4'-P-C4' energy: -75.602 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -100.701 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1125.031667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.031667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.600122 (E_RNA) where: Base-Base interactions energy: -747.320 where: short stacking energy: -318.488 Base-Backbone interact. energy: -2.319 local terms energy: -375.961154 where: bonds (distance) C4'-P energy: -74.647 bonds (distance) P-C4' energy: -77.270 flat angles C4'-P-C4' energy: -72.934 flat angles P-C4'-P energy: -50.305 tors. eta vs tors. theta energy: -100.806 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1048.455934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.455934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.619093 (E_RNA) where: Base-Base interactions energy: -730.001 where: short stacking energy: -302.716 Base-Backbone interact. energy: 3.064 local terms energy: -327.682526 where: bonds (distance) C4'-P energy: -59.017 bonds (distance) P-C4' energy: -53.214 flat angles C4'-P-C4' energy: -72.513 flat angles P-C4'-P energy: -49.924 tors. eta vs tors. theta energy: -93.014 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -991.939297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.939297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.230161 (E_RNA) where: Base-Base interactions energy: -682.150 where: short stacking energy: -271.996 Base-Backbone interact. energy: -2.104 local terms energy: -308.975809 where: bonds (distance) C4'-P energy: -65.755 bonds (distance) P-C4' energy: -63.772 flat angles C4'-P-C4' energy: -65.985 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -74.784 Dist. restrs. and SS energy: 1.291 (S_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: 427 Temperature: 1.150000 Total energy: -945.437244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.437244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.859335 (E_RNA) where: Base-Base interactions energy: -654.053 where: short stacking energy: -288.850 Base-Backbone interact. energy: 1.210 local terms energy: -294.016549 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -58.150 flat angles C4'-P-C4' energy: -70.699 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -85.613 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -878.535770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.535770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.998370 (E_RNA) where: Base-Base interactions energy: -587.756 where: short stacking energy: -245.303 Base-Backbone interact. energy: -2.613 local terms energy: -289.629408 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -67.633 flat angles C4'-P-C4' energy: -61.416 flat angles P-C4'-P energy: -49.325 tors. eta vs tors. theta energy: -63.499 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -877.134922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.134922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.261861 (E_RNA) where: Base-Base interactions energy: -608.345 where: short stacking energy: -239.097 Base-Backbone interact. energy: -0.899 local terms energy: -269.018018 where: bonds (distance) C4'-P energy: -57.771 bonds (distance) P-C4' energy: -53.282 flat angles C4'-P-C4' energy: -64.950 flat angles P-C4'-P energy: -44.284 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -788.722988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.722988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.174581 (E_RNA) where: Base-Base interactions energy: -519.691 where: short stacking energy: -221.034 Base-Backbone interact. energy: -0.302 local terms energy: -270.181241 where: bonds (distance) C4'-P energy: -60.606 bonds (distance) P-C4' energy: -63.344 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -56.697 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. 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: -763.116762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.116762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.854139 (E_RNA) where: Base-Base interactions energy: -510.912 where: short stacking energy: -215.743 Base-Backbone interact. energy: -0.583 local terms energy: -253.358850 where: bonds (distance) C4'-P energy: -52.954 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -66.111 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/seq2-ribonet2d-hard-b7933887_01 DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1213.299261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.299261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.457428 (E_RNA) where: Base-Base interactions energy: -842.024 where: short stacking energy: -354.505 Base-Backbone interact. energy: -0.973 local terms energy: -371.460876 where: bonds (distance) C4'-P energy: -60.810 bonds (distance) P-C4' energy: -65.323 flat angles C4'-P-C4' energy: -80.344 flat angles P-C4'-P energy: -57.852 tors. eta vs tors. theta energy: -107.131 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1212.104117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.104117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.393035 (E_RNA) where: Base-Base interactions energy: -858.272 where: short stacking energy: -355.706 Base-Backbone interact. energy: -2.203 local terms energy: -352.918402 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -68.829 flat angles C4'-P-C4' energy: -68.578 flat angles P-C4'-P energy: -55.911 tors. eta vs tors. theta energy: -105.308 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1114.921351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.921351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.384773 (E_RNA) where: Base-Base interactions energy: -757.009 where: short stacking energy: -325.409 Base-Backbone interact. energy: -1.303 local terms energy: -357.072784 where: bonds (distance) C4'-P energy: -72.104 bonds (distance) P-C4' energy: -69.060 flat angles C4'-P-C4' energy: -70.478 flat angles P-C4'-P energy: -46.799 tors. eta vs tors. theta energy: -98.631 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1108.433148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.433148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.501644 (E_RNA) where: Base-Base interactions energy: -774.859 where: short stacking energy: -313.793 Base-Backbone interact. energy: -1.093 local terms energy: -335.549785 where: bonds (distance) C4'-P energy: -55.442 bonds (distance) P-C4' energy: -64.887 flat angles C4'-P-C4' energy: -75.308 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -99.877 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -967.294530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.294530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.072967 (E_RNA) where: Base-Base interactions energy: -657.465 where: short stacking energy: -265.499 Base-Backbone interact. energy: -0.856 local terms energy: -309.751619 where: bonds (distance) C4'-P energy: -63.147 bonds (distance) P-C4' energy: -58.247 flat angles C4'-P-C4' energy: -69.132 flat angles P-C4'-P energy: -47.803 tors. eta vs tors. theta energy: -71.422 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1004.011784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.011784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.948131 (E_RNA) where: Base-Base interactions energy: -705.019 where: short stacking energy: -281.262 Base-Backbone interact. energy: 2.383 local terms energy: -309.312032 where: bonds (distance) C4'-P energy: -57.294 bonds (distance) P-C4' energy: -54.363 flat angles C4'-P-C4' energy: -71.088 flat angles P-C4'-P energy: -46.889 tors. eta vs tors. theta energy: -79.677 Dist. restrs. and SS energy: 7.936 (S_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: 428 Temperature: 1.200000 Total energy: -923.085869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.085869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.678957 (E_RNA) where: Base-Base interactions energy: -623.027 where: short stacking energy: -257.570 Base-Backbone interact. energy: -0.918 local terms energy: -301.733815 where: bonds (distance) C4'-P energy: -55.730 bonds (distance) P-C4' energy: -51.629 flat angles C4'-P-C4' energy: -73.878 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -78.897 Dist. restrs. and SS energy: 2.593 (S_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: 428 Temperature: 1.250000 Total energy: -832.492120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.492120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.378802 (E_RNA) where: Base-Base interactions energy: -560.318 where: short stacking energy: -210.945 Base-Backbone interact. energy: -2.718 local terms energy: -272.342478 where: bonds (distance) C4'-P energy: -63.908 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -65.708 flat angles P-C4'-P energy: -43.550 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -759.210136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.210136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.863475 (E_RNA) where: Base-Base interactions energy: -508.309 where: short stacking energy: -217.574 Base-Backbone interact. energy: -0.501 local terms energy: -255.053397 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -50.819 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 4.653 (S_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: 428 Temperature: 1.350000 Total energy: -726.193692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.193692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.649366 (E_RNA) where: Base-Base interactions energy: -486.688 where: short stacking energy: -209.928 Base-Backbone interact. energy: 0.223 local terms energy: -241.184870 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -58.345 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)